From 342c7c4314672d2ee372b3af06a0a54adab61d2b Mon Sep 17 00:00:00 2001 From: Jose Borreguero Date: Sun, 18 Mar 2018 13:44:32 -0400 Subject: [PATCH 01/11] Refs #40 initial test and fixture. Load models in init.py --- qef/models/__init__.py | 19 +++++++++++++++ tests/conftest.py | 6 ++++- tests/integration/__init__.py | 0 tests/integration/test_water.py | 43 +++++++++++++++++++++++++++++++++ 4 files changed, 67 insertions(+), 1 deletion(-) create mode 100644 tests/integration/__init__.py create mode 100644 tests/integration/test_water.py diff --git a/qef/models/__init__.py b/qef/models/__init__.py index e69de29..d93c568 100644 --- a/qef/models/__init__.py +++ b/qef/models/__init__.py @@ -0,0 +1,19 @@ +import os +import sys +import importlib +import inspect +from lmfit.models import Model + +# Import models from files in this directory +this_dir = os.path.dirname(locals()['__file__']) +sys.path.insert(0, this_dir) +try: + for filename in os.listdir(this_dir): + module_name, extension = os.path.splitext(filename) + if extension == '.py': + m = importlib.import_module(module_name) + for name, a_type in inspect.getmembers(m): + if hasattr(a_type, '__bases__') and Model in a_type.__bases__: + globals()[name] = a_type +finally: + sys.path.remove(this_dir) diff --git a/tests/conftest.py b/tests/conftest.py index a5ae56d..6a55393 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -24,4 +24,8 @@ def ltz(): @pytest.fixture(scope='session') def io_fix(): return dict(irs_res_f=pjn(data_dir, 'io', 'irs26173_graphite_res.nxs'), - irs_red_f=pjn(data_dir, 'io', 'irs26176_graphite002_red.nxs')) + irs_red_f=pjn(data_dir, 'io', 'irs26176_graphite002_red.nxs'), + q_values=(0.525312757876, 0.7291668809127, 0.9233951329944, + 1.105593679447, 1.273206832528, 1.42416584459, + 1.556455009584, 1.668282739099, 1.758225254224, + 1.825094271503)) diff --git a/tests/integration/__init__.py b/tests/integration/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/integration/test_water.py b/tests/integration/test_water.py new file mode 100644 index 0000000..5077aa2 --- /dev/null +++ b/tests/integration/test_water.py @@ -0,0 +1,43 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +from __future__ import (absolute_import, division, print_function) + +import pytest +import os +from lmfit.models import LinearModel +import lmfit + +from qef.io.loaders import load_nexus +from qef.models import DeltaDiracModel, TabulatedModel, TeixeiraWaterModel +from qef.operators.convolve import Convolve + +def test_water(io_fix): + # Loading data + # + # resolution has only one histogram + res = load_nexus(io_fix['irs_res_f']) + # data has 10 histograms + dat = load_nexus(io_fix['irs_red_f']) + qs = io_fix['q_values'] + + + # Sequential fit with teixeira model + # + for i, q in enumerate(qs): + p = '{}_'.format(i) + elastic = TabulatedModel(res['x'], res['y'], prefix='e_' + p) + resolution = TabulatedModel(res['x'], res['y'], prefix='r_' + p) + resolution.set_param_hint('amplitude', vary=False) + resolution.set_param_hint('centre', vary=False) + quasi = Convolve(resolution, TeixeiraWaterModel(prefix='q_' + p, q=q)) + background = LinearModel(prefix='b_' + p) + model = elastic + quasi + background + params = model.guess(dat['y'][i], x=dat['x']) + fit = model.fit(dat['y'][i], params=params, x=dat['x']) + + + + + +if __name__ == '__main__': + pytest.main([os.path.abspath(__file__)]) From b5a1890e75b4351c73eae51966e88a8573211bc6 Mon Sep 17 00:00:00 2001 From: Jose Borreguero Date: Wed, 4 Apr 2018 18:18:56 -0400 Subject: [PATCH 02/11] Refs #40 bunch of work --- .../water_fitting-checkpoint.ipynb | 6343 ++++++++++++++++ ...widget_builder_on_the_fly-checkpoint.ipynb | 972 +++ notebooks/water_fitting.ipynb | 6350 +++++++++++++++++ notebooks/widget_builder_on_the_fly.ipynb | 189 + qef/constants.py | 2 +- qef/io/loaders.py | 2 +- qef/models/__init__.py | 19 - qef/models/deltadirac.py | 4 +- qef/models/model.py | 1 + qef/models/tabulatedmodel.py | 10 +- qef/operators/convolve.py | 4 + tests/integration/test_water.py | 83 +- tests/models/test_deltadirac.py | 16 +- tests/operators/test_convolve.py | 12 + 14 files changed, 13971 insertions(+), 36 deletions(-) create mode 100644 notebooks/.ipynb_checkpoints/water_fitting-checkpoint.ipynb create mode 100644 notebooks/.ipynb_checkpoints/widget_builder_on_the_fly-checkpoint.ipynb create mode 100644 notebooks/water_fitting.ipynb create mode 100644 notebooks/widget_builder_on_the_fly.ipynb create mode 100644 qef/models/model.py diff --git a/notebooks/.ipynb_checkpoints/water_fitting-checkpoint.ipynb b/notebooks/.ipynb_checkpoints/water_fitting-checkpoint.ipynb new file mode 100644 index 0000000..9e52fa9 --- /dev/null +++ b/notebooks/.ipynb_checkpoints/water_fitting-checkpoint.ipynb @@ -0,0 +1,6343 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Using LMFIT for Sequential and Global Fit of a Water Sample\n", + "\n", + "### Useful links\n", + "- [lmfit documentation](https://lmfit.github.io/lmfit-py/index.html)\n", + "- [qef documentation](http://qef.readthedocs.io/en/latest/)\n", + "- [matplotlib](https://matplotlib.org) plotting with python\n", + "- [Post your questions](https://gitter.im/basisdoc/Lobby)\n", + "\n", + "

Table of Contents

\n", + "- Load data and visualize data \n", + "- Define the Fitting Range \n", + "- Define the model \n", + "- Obtain an initial guess \n", + "- Carry out the fit and look at results \n", + "- Sequential Fit \n", + "- Q-dependence of some parameters \n", + "- Initial Guess for Teixeira Water model \n", + "- Model for Simultaneous Fit of All Spectra with Teixeira Water Model " + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### For debugging only" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import sys\n", + "from os.path import join as pjn\n", + "qef_dir = '/home/jbq/repositories/qef'\n", + "sys.path.append(qef_dir)\n", + "data_dir = pjn(qef_dir, 'tests', 'data', 'io')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Imports for fitting" + ] + }, + { + "cell_type": "code", + "execution_count": 377, + "metadata": {}, + "outputs": [], + "source": [ + "from __future__ import (absolute_import, division, print_function)\n", + "\n", + "import os\n", + "from os.path import join as pjn\n", + "import sys\n", + "import functools\n", + "import lmfit\n", + "from lmfit.models import LinearModel, LorentzianModel, ConstantModel, LinearModel\n", + "\n", + "from qef.io.loaders import load_nexus\n", + "from qef.models.deltadirac import DeltaDiracModel\n", + "from qef.models.tabulatedmodel import TabulatedModel\n", + "from qef.models.resolution import TabulatedResolutionModel\n", + "from qef.models.teixeira import TeixeiraWaterModel\n", + "from qef.operators.convolve import Convolve" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Imports for plotting and widgets" + ] + }, + { + "cell_type": "code", + "execution_count": 433, + "metadata": {}, + "outputs": [], + "source": [ + "from IPython.core.display import HTML\n", + "from IPython.core.display import display\n", + "from ipywidgets import widgets\n", + "\n", + "import numpy as np\n", + "\n", + "import matplotlib.pyplot as plt\n", + "%matplotlib notebook" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Load data and visualize data

" + ] + }, + { + "cell_type": "code", + "execution_count": 207, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "WARNING:root:Units of vertical axis is not MomentumTransfer\n", + "WARNING:root:Units of vertical axis is not MomentumTransfer\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "resolution range is (-0.1990, 0.1990)\n", + "data range is (-0.5474, 0.5437)\n" + ] + }, + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", + " button.click(method_name, toolbar_event);\n", + " button.mouseover(tooltip, toolbar_mouse_event);\n", + " nav_element.append(button);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = $('');\n", + " nav_element.append(status_bar);\n", + " this.message = status_bar[0];\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = $('
');\n", + " var button = $('');\n", + " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", + " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", + " buttongrp.append(button);\n", + " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", + " titlebar.prepend(buttongrp);\n", + "}\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(el){\n", + " var fig = this\n", + " el.on(\"remove\", function(){\n", + "\tfig.close_ws(fig, {});\n", + " });\n", + "}\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(el){\n", + " // this is important to make the div 'focusable\n", + " el.attr('tabindex', 0)\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " }\n", + " else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._key_event_extra = function(event, name) {\n", + " var manager = IPython.notebook.keyboard_manager;\n", + " if (!manager)\n", + " manager = IPython.keyboard_manager;\n", + "\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which == 13) {\n", + " this.canvas_div.blur();\n", + " event.shiftKey = false;\n", + " // Send a \"J\" for go to next cell\n", + " event.which = 74;\n", + " event.keyCode = 74;\n", + " manager.command_mode();\n", + " manager.handle_keydown(event);\n", + " }\n", + "}\n", + "\n", + "mpl.figure.prototype.handle_save = function(fig, msg) {\n", + " fig.ondownload(fig, null);\n", + "}\n", + "\n", + "\n", + "mpl.find_output_cell = function(html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] == html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel != null) {\n", + " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "Text(0.5,1,u'sample')" + ] + }, + "execution_count": 415, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "e_min = -0.4 ; e_max = 0.4\n", + "\n", + "# Find indexes of dat['x'] with values in (e_min, e_max)\n", + "mask = np.intersect1d(np.where(dat['x']>e_min), np.where(dat['x']Top)

Define the model

\n", + "\n", + "
$S(E) = I \\cdot R(Q,E) \\otimes \\big( eisf \\cdot \\delta(E-E_0) + (1-eisf) \\cdot L(E-E_0) \\big) + LB$
\n", + "\n", + "We will use the following component models:\n", + "- ConstantModel represents one number that can be fitted\n", + "- DeltaDiracModel\n", + "- LorentzianModel has parameter $sigma \\equiv HWHM$\n", + "- TabulatedResolutionModel to store the table of numbers representing the resolution\n", + "- LinearModel for the linear background" + ] + }, + { + "cell_type": "code", + "execution_count": 504, + "metadata": {}, + "outputs": [], + "source": [ + "# Create the Model. We put everything under a function which we'll later reuse\n", + "\n", + "def generate_model_and_params(spectrum_index=None):\n", + " r\"\"\"Produce an LMFIT model and related set of fitting parameters\"\"\"\n", + "\n", + " sp = '' if spectrum_index is None else '{}_'.format(spectrum_index) # prefix if spectrum_index passed\n", + "\n", + " # Model components\n", + " intensity = ConstantModel(prefix='I_'+sp) # I_amplitude\n", + " elastic = DeltaDiracModel(prefix='e_'+sp) # e_amplitude, e_center\n", + " inelastic = LorentzianModel(prefix='l_'+sp) # l_amplitude, l_center, l_sigma (also l_fwhm, l_height)\n", + " resolution = TabulatedResolutionModel(res['x'], res['y'], prefix='r_'+sp) # (fixed r_amplitude, r_center)\n", + " background = LinearModel(prefix='b_'+sp) # b_slope, b_intercept\n", + "\n", + " # Putting it all together\n", + " model = intensity * Convolve(resolution, elastic + inelastic) + background\n", + " parameters = model.make_params() # model parameters are a separate entity.\n", + "\n", + " # Ties and constraints\n", + " parameters['e_'+sp+'amplitude'].set(min=0.0, max=1.0)\n", + " parameters['l_'+sp+'center'].set(expr='e_'+sp+'center') # centers tied\n", + " parameters['l_'+sp+'amplitude'].set(expr='1 - e_'+sp+'amplitude')\n", + "\n", + " # Some initial sensible values\n", + " init_vals = {'I_'+sp+'c': 1.0, 'e_'+sp+'amplitude': 0.5, 'l_'+sp+'sigma': 0.01,\n", + " 'b_'+sp+'slope': 0, 'b_'+sp+'intercept': 0}\n", + " for p, v in init_vals.items():\n", + " parameters[p].set(value=v)\n", + "\n", + " return model, parameters\n", + "\n", + "# Call the function\n", + "model, params = generate_model_and_params()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Obtain an initial guess

\n", + "\n", + "A widget that compares the evaluation of the model with one of the experimental spectra. You can tweak only the free (unconstrained) parameters." + ] + }, + { + "cell_type": "code", + "execution_count": 478, + "metadata": {}, + "outputs": [ + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", + " button.click(method_name, toolbar_event);\n", + " button.mouseover(tooltip, toolbar_mouse_event);\n", + " nav_element.append(button);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = $('');\n", + " nav_element.append(status_bar);\n", + " this.message = status_bar[0];\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = $('
');\n", + " var button = $('');\n", + " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", + " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", + " buttongrp.append(button);\n", + " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", + " titlebar.prepend(buttongrp);\n", + "}\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(el){\n", + " var fig = this\n", + " el.on(\"remove\", function(){\n", + "\tfig.close_ws(fig, {});\n", + " });\n", + "}\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(el){\n", + " // this is important to make the div 'focusable\n", + " el.attr('tabindex', 0)\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " }\n", + " else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._key_event_extra = function(event, name) {\n", + " var manager = IPython.notebook.keyboard_manager;\n", + " if (!manager)\n", + " manager = IPython.keyboard_manager;\n", + "\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which == 13) {\n", + " this.canvas_div.blur();\n", + " event.shiftKey = false;\n", + " // Send a \"J\" for go to next cell\n", + " event.which = 74;\n", + " event.keyCode = 74;\n", + " manager.command_mode();\n", + " manager.handle_keydown(event);\n", + " }\n", + "}\n", + "\n", + "mpl.figure.prototype.handle_save = function(fig, msg) {\n", + " fig.ondownload(fig, null);\n", + "}\n", + "\n", + "\n", + "mpl.find_output_cell = function(html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] == html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel != null) {\n", + " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "I_c = 4.3498504458\n", + "r_amplitude = 1.0\n", + "r_center = 0.0\n", + "e_center = -0.000982551307123\n", + "e_amplitude = 0.0728553479831\n", + "l_sigma = 0.0285713007776\n", + "l_center = -0.000982551307123\n", + "l_amplitude = 0.927144652017\n", + "b_slope = 0.00867088607367\n", + "b_intercept = 0.0218124956648\n", + "l_fwhm = 0.0571426015553\n", + "l_height = 10.3292224518\n" + ] + } + ], + "source": [ + "fit = model.fit(y_exp, x=e_vals, params=params, weights = 1.0 / e_exp)\n", + "print('Chi-square =', fit.redchi)\n", + "fit.plot()\n", + "print('\\n'.join('{} = {}'.format(p.name, p.value) for p in fit.params.values()))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Sequential Fit

\n", + "\n", + "Starting from the first spectrum, we iteratively fit spectra of higher q's.\n", + "\n", + "*Special instructions:* If the previous guess was not for the first spectrum, the code will not run but raise and error. Go back to the previous cell and carry out a guess for the first spectrum, then come back here.\n", + "\n", + "We do not assume any particular Q-dependence for the width of the Lorentzian function." + ] + }, + { + "cell_type": "code", + "execution_count": 457, + "metadata": {}, + "outputs": [ + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", + " button.click(method_name, toolbar_event);\n", + " button.mouseover(tooltip, toolbar_mouse_event);\n", + " nav_element.append(button);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = $('');\n", + " nav_element.append(status_bar);\n", + " this.message = status_bar[0];\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = $('
');\n", + " var button = $('');\n", + " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", + " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", + " buttongrp.append(button);\n", + " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", + " titlebar.prepend(buttongrp);\n", + "}\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(el){\n", + " var fig = this\n", + " el.on(\"remove\", function(){\n", + "\tfig.close_ws(fig, {});\n", + " });\n", + "}\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(el){\n", + " // this is important to make the div 'focusable\n", + " el.attr('tabindex', 0)\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " }\n", + " else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._key_event_extra = function(event, name) {\n", + " var manager = IPython.notebook.keyboard_manager;\n", + " if (!manager)\n", + " manager = IPython.keyboard_manager;\n", + "\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which == 13) {\n", + " this.canvas_div.blur();\n", + " event.shiftKey = false;\n", + " // Send a \"J\" for go to next cell\n", + " event.which = 74;\n", + " event.keyCode = 74;\n", + " manager.command_mode();\n", + " manager.handle_keydown(event);\n", + " }\n", + "}\n", + "\n", + "mpl.figure.prototype.handle_save = function(fig, msg) {\n", + " fig.ondownload(fig, null);\n", + "}\n", + "\n", + "\n", + "mpl.find_output_cell = function(html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] == html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel != null) {\n", + " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "names = ('l_fwhm', 'e_amplitude') # fitting parameters we want to plot\n", + "ylabels = ('FWHM', 'EISF') # labels on the Y-axis of the plots\n", + "xlabels = ('Q^2', 'Q') # labels on the X-axis of the plots\n", + "\n", + "q_vals = np.asarray(qs)\n", + "xs = (q_vals * q_vals, q_vals) # we want to plot FWHM versus Q^2 and EISF versus Q\n", + "\n", + "f, axs = plt.subplots(1, len(names)) # as many plots as fitting parameters of interest\n", + "for i in range(len(names)):\n", + " name = names[i] # name of the fit parameter\n", + " y = [fit.params[name].value for fit in fits]\n", + " ax = axs[i] # select appropriate plotting area\n", + " ax.plot(xs[i], y, marker='o', linestyle='dashed')\n", + " ax.set_xlabel(xlabels[i])\n", + " ax.set_ylabel(ylabels[i])\n", + "\n", + "plt.tight_layout()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Initial Guess for Teixeira Water model

\n", + "\n", + "We use the previous $FWHM$ to fit $HWHM(Q^2)$ to Teixeira's water model to obtain initial diffusion $D$ and relaxation time coefficients $\\tau$\n", + "\n", + "
$HWHM = \\frac{\\hbar D\\cdot Q^2}{1 + D \\cdot Q^2 \\cdot \\tau}$
\n", + "\n", + "If $Q$ in Angstroms, $HHWM$ in $meV$, and $\\hbar$ in $meV \\cdot ps$, then units of $D$ are $A^2/ps$ and units of $\\tau$ are $ps$.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 514, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Chi-square = 1.45572442888e-05\n", + "D = 0.310994091114 A^2/ps\n", + "tau = 0.555575570781 ps\n" + ] + }, + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", + " button.click(method_name, toolbar_event);\n", + " button.mouseover(tooltip, toolbar_mouse_event);\n", + " nav_element.append(button);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = $('');\n", + " nav_element.append(status_bar);\n", + " this.message = status_bar[0];\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = $('
');\n", + " var button = $('');\n", + " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", + " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", + " buttongrp.append(button);\n", + " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", + " titlebar.prepend(buttongrp);\n", + "}\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(el){\n", + " var fig = this\n", + " el.on(\"remove\", function(){\n", + "\tfig.close_ws(fig, {});\n", + " });\n", + "}\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(el){\n", + " // this is important to make the div 'focusable\n", + " el.attr('tabindex', 0)\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " }\n", + " else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._key_event_extra = function(event, name) {\n", + " var manager = IPython.notebook.keyboard_manager;\n", + " if (!manager)\n", + " manager = IPython.keyboard_manager;\n", + "\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which == 13) {\n", + " this.canvas_div.blur();\n", + " event.shiftKey = false;\n", + " // Send a \"J\" for go to next cell\n", + " event.which = 74;\n", + " event.keyCode = 74;\n", + " manager.command_mode();\n", + " manager.handle_keydown(event);\n", + " }\n", + "}\n", + "\n", + "mpl.figure.prototype.handle_save = function(fig, msg) {\n", + " fig.ondownload(fig, null);\n", + "}\n", + "\n", + "\n", + "mpl.find_output_cell = function(html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] == html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel != null) {\n", + " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "\n", + "list_ui = []\n", + "for _argument in list_arguments:\n", + " \n", + " _arg_ui = widgets.HBox([widgets.Label(_argument,\n", + " \n", + " layout=widgets.Layout(width='10%')),\n", + " widgets.FloatText(value=0,\n", + " layout=widgets.Layout(width='20%'))])\n", + " _arg_ui.children[1].observe(value_changed, 'value')\n", + " \n", + " list_ui.append(_arg_ui)\n", + " vertical_layout = widgets.VBox(list_ui)\n", + " \n", + "display(vertical_layout) \n", + "plt.clf()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.12" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/notebooks/water_fitting.ipynb b/notebooks/water_fitting.ipynb new file mode 100644 index 0000000..93ca902 --- /dev/null +++ b/notebooks/water_fitting.ipynb @@ -0,0 +1,6350 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Using LMFIT for Sequential and Global Fit of a Water Sample\n", + "\n", + "### Useful links\n", + "- [lmfit documentation](https://lmfit.github.io/lmfit-py/index.html)\n", + "- [qef documentation](http://qef.readthedocs.io/en/latest/)\n", + "- [matplotlib](https://matplotlib.org) plotting with python\n", + "- [Post your questions](https://gitter.im/basisdoc/Lobby)\n", + "\n", + "

Table of Contents

\n", + "- Load data and visualize data \n", + "- Define the Fitting Range \n", + "- Define the model \n", + "- Obtain an initial guess \n", + "- Carry out the fit and look at results \n", + "- Sequential Fit \n", + "- Q-dependence of some parameters \n", + "- Initial Guess for Teixeira Water model \n", + "- Model for Simultaneous Fit of All Spectra with Teixeira Water Model " + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### For debugging only" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import sys\n", + "from os.path import join as pjn\n", + "qef_dir = '/home/jbq/repositories/qef'\n", + "sys.path.append(qef_dir)\n", + "data_dir = pjn(qef_dir, 'tests', 'data', 'io')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Imports for fitting" + ] + }, + { + "cell_type": "code", + "execution_count": 377, + "metadata": {}, + "outputs": [], + "source": [ + "from __future__ import (absolute_import, division, print_function)\n", + "\n", + "import os\n", + "from os.path import join as pjn\n", + "import sys\n", + "import functools\n", + "import lmfit\n", + "from lmfit.models import LinearModel, LorentzianModel, ConstantModel, LinearModel\n", + "\n", + "from qef.io.loaders import load_nexus\n", + "from qef.models.deltadirac import DeltaDiracModel\n", + "from qef.models.tabulatedmodel import TabulatedModel\n", + "from qef.models.resolution import TabulatedResolutionModel\n", + "from qef.models.teixeira import TeixeiraWaterModel\n", + "from qef.operators.convolve import Convolve" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Imports for plotting and widgets" + ] + }, + { + "cell_type": "code", + "execution_count": 433, + "metadata": {}, + "outputs": [], + "source": [ + "from IPython.core.display import HTML\n", + "from IPython.core.display import display\n", + "from ipywidgets import widgets\n", + "\n", + "import numpy as np\n", + "\n", + "import matplotlib.pyplot as plt\n", + "%matplotlib notebook" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Load data and visualize data

" + ] + }, + { + "cell_type": "code", + "execution_count": 207, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "WARNING:root:Units of vertical axis is not MomentumTransfer\n", + "WARNING:root:Units of vertical axis is not MomentumTransfer\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "resolution range is (-0.1990, 0.1990)\n", + "data range is (-0.5474, 0.5437)\n" + ] + }, + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", + " button.click(method_name, toolbar_event);\n", + " button.mouseover(tooltip, toolbar_mouse_event);\n", + " nav_element.append(button);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = $('');\n", + " nav_element.append(status_bar);\n", + " this.message = status_bar[0];\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = $('
');\n", + " var button = $('');\n", + " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", + " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", + " buttongrp.append(button);\n", + " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", + " titlebar.prepend(buttongrp);\n", + "}\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(el){\n", + " var fig = this\n", + " el.on(\"remove\", function(){\n", + "\tfig.close_ws(fig, {});\n", + " });\n", + "}\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(el){\n", + " // this is important to make the div 'focusable\n", + " el.attr('tabindex', 0)\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " }\n", + " else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._key_event_extra = function(event, name) {\n", + " var manager = IPython.notebook.keyboard_manager;\n", + " if (!manager)\n", + " manager = IPython.keyboard_manager;\n", + "\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which == 13) {\n", + " this.canvas_div.blur();\n", + " event.shiftKey = false;\n", + " // Send a \"J\" for go to next cell\n", + " event.which = 74;\n", + " event.keyCode = 74;\n", + " manager.command_mode();\n", + " manager.handle_keydown(event);\n", + " }\n", + "}\n", + "\n", + "mpl.figure.prototype.handle_save = function(fig, msg) {\n", + " fig.ondownload(fig, null);\n", + "}\n", + "\n", + "\n", + "mpl.find_output_cell = function(html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] == html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel != null) {\n", + " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "Text(0.5,1,u'sample')" + ] + }, + "execution_count": 415, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "e_min = -0.4 ; e_max = 0.4\n", + "\n", + "# Find indexes of dat['x'] with values in (e_min, e_max)\n", + "mask = np.intersect1d(np.where(dat['x']>e_min), np.where(dat['x']Top)

Define the model

\n", + "\n", + "
$S(E) = I \\cdot R(Q,E) \\otimes \\big( eisf \\cdot \\delta(E-E_0) + (1-eisf) \\cdot L(E-E_0) \\big) + LB$
\n", + "\n", + "We will use the following component models:\n", + "- ConstantModel represents one number that can be fitted\n", + "- DeltaDiracModel\n", + "- LorentzianModel has parameter $sigma \\equiv HWHM$\n", + "- TabulatedResolutionModel to store the table of numbers representing the resolution\n", + "- LinearModel for the linear background" + ] + }, + { + "cell_type": "code", + "execution_count": 504, + "metadata": {}, + "outputs": [], + "source": [ + "# Create the Model. We put everything under a function which we'll later reuse\n", + "\n", + "def generate_model_and_params(spectrum_index=None):\n", + " r\"\"\"Produce an LMFIT model and related set of fitting parameters\"\"\"\n", + "\n", + " sp = '' if spectrum_index is None else '{}_'.format(spectrum_index) # prefix if spectrum_index passed\n", + "\n", + " # Model components\n", + " intensity = ConstantModel(prefix='I_'+sp) # I_amplitude\n", + " elastic = DeltaDiracModel(prefix='e_'+sp) # e_amplitude, e_center\n", + " inelastic = LorentzianModel(prefix='l_'+sp) # l_amplitude, l_center, l_sigma (also l_fwhm, l_height)\n", + " resolution = TabulatedResolutionModel(res['x'], res['y'], prefix='r_'+sp) # (fixed r_amplitude, r_center)\n", + " background = LinearModel(prefix='b_'+sp) # b_slope, b_intercept\n", + "\n", + " # Putting it all together\n", + " model = intensity * Convolve(resolution, elastic + inelastic) + background\n", + " parameters = model.make_params() # model parameters are a separate entity.\n", + "\n", + " # Ties and constraints\n", + " parameters['e_'+sp+'amplitude'].set(min=0.0, max=1.0)\n", + " parameters['l_'+sp+'center'].set(expr='e_'+sp+'center') # centers tied\n", + " parameters['l_'+sp+'amplitude'].set(expr='1 - e_'+sp+'amplitude')\n", + "\n", + " # Some initial sensible values\n", + " init_vals = {'I_'+sp+'c': 1.0, 'e_'+sp+'amplitude': 0.5, 'l_'+sp+'sigma': 0.01,\n", + " 'b_'+sp+'slope': 0, 'b_'+sp+'intercept': 0}\n", + " for p, v in init_vals.items():\n", + " parameters[p].set(value=v)\n", + "\n", + " return model, parameters\n", + "\n", + "# Call the function\n", + "model, params = generate_model_and_params()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Obtain an initial guess

\n", + "\n", + "A widget that compares the evaluation of the model with one of the experimental spectra. You can tweak only the free (unconstrained) parameters." + ] + }, + { + "cell_type": "code", + "execution_count": 478, + "metadata": {}, + "outputs": [ + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", + " button.click(method_name, toolbar_event);\n", + " button.mouseover(tooltip, toolbar_mouse_event);\n", + " nav_element.append(button);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = $('');\n", + " nav_element.append(status_bar);\n", + " this.message = status_bar[0];\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = $('
');\n", + " var button = $('');\n", + " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", + " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", + " buttongrp.append(button);\n", + " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", + " titlebar.prepend(buttongrp);\n", + "}\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(el){\n", + " var fig = this\n", + " el.on(\"remove\", function(){\n", + "\tfig.close_ws(fig, {});\n", + " });\n", + "}\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(el){\n", + " // this is important to make the div 'focusable\n", + " el.attr('tabindex', 0)\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " }\n", + " else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._key_event_extra = function(event, name) {\n", + " var manager = IPython.notebook.keyboard_manager;\n", + " if (!manager)\n", + " manager = IPython.keyboard_manager;\n", + "\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which == 13) {\n", + " this.canvas_div.blur();\n", + " event.shiftKey = false;\n", + " // Send a \"J\" for go to next cell\n", + " event.which = 74;\n", + " event.keyCode = 74;\n", + " manager.command_mode();\n", + " manager.handle_keydown(event);\n", + " }\n", + "}\n", + "\n", + "mpl.figure.prototype.handle_save = function(fig, msg) {\n", + " fig.ondownload(fig, null);\n", + "}\n", + "\n", + "\n", + "mpl.find_output_cell = function(html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] == html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel != null) {\n", + " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "I_c = 4.3498504458\n", + "r_amplitude = 1.0\n", + "r_center = 0.0\n", + "e_center = -0.000982551307123\n", + "e_amplitude = 0.0728553479831\n", + "l_sigma = 0.0285713007776\n", + "l_center = -0.000982551307123\n", + "l_amplitude = 0.927144652017\n", + "b_slope = 0.00867088607367\n", + "b_intercept = 0.0218124956648\n", + "l_fwhm = 0.0571426015553\n", + "l_height = 10.3292224518\n" + ] + } + ], + "source": [ + "fit = model.fit(y_exp, x=e_vals, params=params, weights = 1.0 / e_exp)\n", + "print('Chi-square =', fit.redchi)\n", + "fit.plot()\n", + "print('\\n'.join('{} = {}'.format(p.name, p.value) for p in fit.params.values()))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Sequential Fit

\n", + "\n", + "Starting from the first spectrum, we iteratively fit spectra of higher q's.\n", + "\n", + "*Special instructions:* If the previous guess was not for the first spectrum, the code will not run but raise and error. Go back to the previous cell and carry out a guess for the first spectrum, then come back here.\n", + "\n", + "We do not assume any particular Q-dependence for the width of the Lorentzian function." + ] + }, + { + "cell_type": "code", + "execution_count": 457, + "metadata": {}, + "outputs": [ + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", + " button.click(method_name, toolbar_event);\n", + " button.mouseover(tooltip, toolbar_mouse_event);\n", + " nav_element.append(button);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = $('');\n", + " nav_element.append(status_bar);\n", + " this.message = status_bar[0];\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = $('
');\n", + " var button = $('');\n", + " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", + " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", + " buttongrp.append(button);\n", + " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", + " titlebar.prepend(buttongrp);\n", + "}\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(el){\n", + " var fig = this\n", + " el.on(\"remove\", function(){\n", + "\tfig.close_ws(fig, {});\n", + " });\n", + "}\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(el){\n", + " // this is important to make the div 'focusable\n", + " el.attr('tabindex', 0)\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " }\n", + " else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._key_event_extra = function(event, name) {\n", + " var manager = IPython.notebook.keyboard_manager;\n", + " if (!manager)\n", + " manager = IPython.keyboard_manager;\n", + "\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which == 13) {\n", + " this.canvas_div.blur();\n", + " event.shiftKey = false;\n", + " // Send a \"J\" for go to next cell\n", + " event.which = 74;\n", + " event.keyCode = 74;\n", + " manager.command_mode();\n", + " manager.handle_keydown(event);\n", + " }\n", + "}\n", + "\n", + "mpl.figure.prototype.handle_save = function(fig, msg) {\n", + " fig.ondownload(fig, null);\n", + "}\n", + "\n", + "\n", + "mpl.find_output_cell = function(html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] == html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel != null) {\n", + " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "names = ('l_fwhm', 'e_amplitude') # fitting parameters we want to plot\n", + "ylabels = ('FWHM', 'EISF') # labels on the Y-axis of the plots\n", + "xlabels = ('Q^2', 'Q') # labels on the X-axis of the plots\n", + "\n", + "q_vals = np.asarray(qs)\n", + "xs = (q_vals * q_vals, q_vals) # we want to plot FWHM versus Q^2 and EISF versus Q\n", + "\n", + "f, axs = plt.subplots(1, len(names)) # as many plots as fitting parameters of interest\n", + "for i in range(len(names)):\n", + " name = names[i] # name of the fit parameter\n", + " y = [fit.params[name].value for fit in fits]\n", + " ax = axs[i] # select appropriate plotting area\n", + " ax.plot(xs[i], y, marker='o', linestyle='dashed')\n", + " ax.set_xlabel(xlabels[i])\n", + " ax.set_ylabel(ylabels[i])\n", + "\n", + "plt.tight_layout()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Initial Guess for Teixeira Water model

\n", + "\n", + "We use the previous $FWHM$ to fit $HWHM(Q^2)$ to Teixeira's water model to obtain initial diffusion $D$ and relaxation time coefficients $\\tau$\n", + "\n", + "
$HWHM = \\frac{\\hbar D\\cdot Q^2}{1 + D \\cdot Q^2 \\cdot \\tau}$
\n", + "\n", + "If $Q$ in Angstroms, $HHWM$ in $meV$, and $\\hbar$ in $meV \\cdot ps$, then units of $D$ are $A^2/ps$ and units of $\\tau$ are $ps$.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 514, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Chi-square = 1.45572442888e-05\n", + "D = 0.310994091114 A^2/ps\n", + "tau = 0.555575570781 ps\n" + ] + }, + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", + " button.click(method_name, toolbar_event);\n", + " button.mouseover(tooltip, toolbar_mouse_event);\n", + " nav_element.append(button);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = $('');\n", + " nav_element.append(status_bar);\n", + " this.message = status_bar[0];\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = $('
');\n", + " var button = $('');\n", + " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", + " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", + " buttongrp.append(button);\n", + " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", + " titlebar.prepend(buttongrp);\n", + "}\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(el){\n", + " var fig = this\n", + " el.on(\"remove\", function(){\n", + "\tfig.close_ws(fig, {});\n", + " });\n", + "}\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(el){\n", + " // this is important to make the div 'focusable\n", + " el.attr('tabindex', 0)\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " }\n", + " else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._key_event_extra = function(event, name) {\n", + " var manager = IPython.notebook.keyboard_manager;\n", + " if (!manager)\n", + " manager = IPython.keyboard_manager;\n", + "\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which == 13) {\n", + " this.canvas_div.blur();\n", + " event.shiftKey = false;\n", + " // Send a \"J\" for go to next cell\n", + " event.which = 74;\n", + " event.keyCode = 74;\n", + " manager.command_mode();\n", + " manager.handle_keydown(event);\n", + " }\n", + "}\n", + "\n", + "mpl.figure.prototype.handle_save = function(fig, msg) {\n", + " fig.ondownload(fig, null);\n", + "}\n", + "\n", + "\n", + "mpl.find_output_cell = function(html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] == html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel != null) {\n", + " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "(,\n", + " )" + ] + }, + "execution_count": 157, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Collect FHWM from the fits, and associated error in estimation of these optimal values.\n", + "hwhms = 0.5 * np.asarray([fit.params['l_fwhm'].value for fit in fits]) # HWHM values\n", + "\n", + "\n", + "# Create the model\n", + "from qef.constants import hbar # units of meV x ps or ueV x ns\n", + "from lmfit.model import Model\n", + "\n", + "def teixeira(q2s, difcoef, tau):\n", + " r\"\"\"Calculate HWHM for a given Q, diffusion coefficient, and relaxation time\n", + "\n", + " Parameters\n", + " ----------\n", + " q2s : float\n", + " Q^2 values\n", + " difcoef : float\n", + " Diffusion coefficient parameter\n", + " tau : float\n", + " Relaxation time parameter\n", + "\n", + " Returns\n", + " -------\n", + " numpy.ndarray\n", + " HWHM values\n", + " \"\"\"\n", + " dq2 = difcoef * q2s\n", + " return hbar * dq2 / (1 + dq2 * tau)\n", + "\n", + "teixeira_model = Model(teixeira) # create LMFIT Model instance\n", + "teixeira_model.set_param_hint('difcoef', min=0) # diffusion coefficient must be positive\n", + "teixeira_model.set_param_hint('tau', min=0) # relaxation coefficient must be positive\n", + "\n", + "\n", + "# Carry out the fit\n", + "\n", + "teixeira_params = teixeira_model.make_params(difcoef=1.0, tau=1.0) # initial guess\n", + "teixeira_fit = teixeira_model.fit(hwhms, q2s=np.square(q_vals), params=teixeira_params)\n", + "\n", + "# Visualize fit results\n", + "o_p = teixeira_fit.params # optimal parameters\n", + "fmt = 'Chi-square = {}\\nD = {} A^2/ps\\ntau = {} ps'\n", + "print(fmt.format(teixeira_fit.redchi, o_p['difcoef'].value, o_p['tau'].value))\n", + "teixeira_fit.plot(xlabel='Q^2', ylabel='HWHM')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Model for Simultaneous Fit of All Spectra with Teixeira Water Model

\n", + "\n", + "We impose a Q-dependende for the FWHM of the Lorentzian, given by the Teixeira water model. Parameters $D$ and $\\tau$ are the only parameters that are same for all spectra.\n", + "\n", + "
\n", + "$S(Q, E) = I \\cdot R(Q,E) \\otimes \\big( eisf \\cdot \\delta(Q, E-E_0) + (1-eisf) \\cdot L(Q, E-E_0, FWHM = \\frac{2 \\hbar D\\cdot Q^2}{1 + D \\cdot Q^2 \\cdot \\tau}) \\big) + LB$\n", + "
\n", + "\n", + "We use $D$ and $\\tau$ of the previous fit as initial guesses. We use the sequential fits we did before to initialize all other parameters." + ] + }, + { + "cell_type": "code", + "execution_count": 158, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of varying parameters = 52 !\n", + "Name Value Min Max Stderr Vary Expr Brute_Step\n", + "I_0_c 4.35 -inf inf None True None None\n", + "I_1_c 4.106 -inf inf None True None None\n", + "I_2_c 3.84 -inf inf None True None None\n", + "I_3_c 3.598 -inf inf None True None None\n", + "I_4_c 3.387 -inf inf None True None None\n", + "I_5_c 3.29 -inf inf None True None None\n", + "I_6_c 3.277 -inf inf None True None None\n", + "I_7_c 3.134 -inf inf None True None None\n", + "I_8_c 3.032 -inf inf None True None None\n", + "I_9_c 2.99 -inf inf None True None None\n", + "b_0_intercept 0.02181 -inf inf None True None None\n", + "b_0_slope 0.008671 -inf inf None True None None\n", + "b_1_intercept 0.0218 -inf inf None True None None\n", + "b_1_slope 0.01188 -inf inf None True None None\n", + "b_2_intercept 0.02037 -inf inf None True None None\n", + "b_2_slope 0.01354 -inf inf None True None None\n", + "b_3_intercept 0.01985 -inf inf None True None None\n", + "b_3_slope 0.01296 -inf inf None True None None\n", + "b_4_intercept 0.02096 -inf inf None True None None\n", + "b_4_slope 0.01451 -inf inf None True None None\n", + "b_5_intercept 0.02083 -inf inf None True None None\n", + "b_5_slope 0.01409 -inf inf None True None None\n", + "b_6_intercept 0.02194 -inf inf None True None None\n", + "b_6_slope 0.01267 -inf inf None True None None\n", + "b_7_intercept 0.02293 -inf inf None True None None\n", + "b_7_slope 0.01279 -inf inf None True None None\n", + "b_8_intercept 0.02414 -inf inf None True None None\n", + "b_8_slope 0.01021 -inf inf None True None None\n", + "b_9_intercept 0.02921 -inf inf None True None None\n", + "b_9_slope 0.01335 -inf inf None True None None\n", + "difcoef 0.1567 0 inf None True None None\n", + "e_0_amplitude 0.07286 0 1 None True None None\n", + "e_0_center -0.0009826 -inf inf None True None None\n", + "e_1_amplitude 0.03696 0 1 None True None None\n", + "e_1_center -0.0005365 -inf inf None True None None\n", + "e_2_amplitude 0.02625 0 1 None True None None\n", + "e_2_center -7.767e-06 -inf inf None True None None\n", + "e_3_amplitude 0.02524 0 1 None True None None\n", + "e_3_center 6.732e-06 -inf inf None True None None\n", + "e_4_amplitude 0.02442 0 1 None True None None\n", + "e_4_center -0.0005717 -inf inf None True None None\n", + "e_5_amplitude 0.02354 0 1 None True None None\n", + "e_5_center -0.001786 -inf inf None True None None\n", + "e_6_amplitude 0.02489 0 1 None True None None\n", + "e_6_center -0.002642 -inf inf None True None None\n", + "e_7_amplitude 0.02441 0 1 None True None None\n", + "e_7_center -0.002338 -inf inf None True None None\n", + "e_8_amplitude 0.02724 0 1 None True None None\n", + "e_8_center -0.001786 -inf inf None True None None\n", + "e_9_amplitude 0.02542 0 1 None True None None\n", + "e_9_center -0.004211 -inf inf None True None None\n", + "l_0_amplitude 0.9271 -inf inf None False None None\n", + "l_0_center -0.0009826 -inf inf None False None None\n", + "l_0_fwhm 0.05714 -inf inf None False None None\n", + "l_0_height 10.33 -inf inf None False None None\n", + "l_0_sigma 0.02712 0 inf None False 0.658211951447*difcoef*0.275953493587/(1+difcoef*0.275953493587*tau) None\n", + "l_1_amplitude 0.963 -inf inf None False None None\n", + "l_1_center -0.0005365 -inf inf None False None None\n", + "l_1_fwhm 0.09996 -inf inf None False None None\n", + "l_1_height 6.133 -inf inf None False None None\n", + "l_1_sigma 0.05007 0 inf None False 0.658211951447*difcoef*0.53168434022/(1+difcoef*0.53168434022*tau) None\n", + "l_2_amplitude 0.9738 -inf inf None False None None\n", + "l_2_center -7.767e-06 -inf inf None False None None\n", + "l_2_fwhm 0.1507 -inf inf None False None None\n", + "l_2_height 4.114 -inf inf None False None None\n", + "l_2_sigma 0.0763 0 inf None False 0.658211951447*difcoef*0.852658571638/(1+difcoef*0.852658571638*tau) None\n", + "l_3_amplitude 0.9748 -inf inf None False None None\n", + "l_3_center 6.732e-06 -inf inf None False None None\n", + "l_3_fwhm 0.205 -inf inf None False None None\n", + "l_3_height 3.027 -inf inf None False None None\n", + "l_3_sigma 0.1035 0 inf None False 0.658211951447*difcoef*1.22233738403/(1+difcoef*1.22233738403*tau) None\n", + "l_4_amplitude 0.9756 -inf inf None False None None\n", + "l_4_center -0.0005717 -inf inf None False None None\n", + "l_4_fwhm 0.2557 -inf inf None False None None\n", + "l_4_height 2.429 -inf inf None False None None\n", + "l_4_sigma 0.1296 0 inf None False 0.658211951447*difcoef*1.6210556384/(1+difcoef*1.6210556384*tau) None\n", + "l_5_amplitude 0.9765 -inf inf None False None None\n", + "l_5_center -0.001786 -inf inf None False None None\n", + "l_5_fwhm 0.309 -inf inf None False None None\n", + "l_5_height 2.012 -inf inf None False None None\n", + "l_5_sigma 0.1535 0 inf None False 0.658211951447*difcoef*2.0282483529/(1+difcoef*2.0282483529*tau) None\n", + "l_6_amplitude 0.9751 -inf inf None False None None\n", + "l_6_center -0.002642 -inf inf None False None None\n", + "l_6_fwhm 0.3534 -inf inf None False None None\n", + "l_6_height 1.757 -inf inf None False None None\n", + "l_6_sigma 0.1743 0 inf None False 0.658211951447*difcoef*2.42255219686/(1+difcoef*2.42255219686*tau) None\n", + "l_7_amplitude 0.9756 -inf inf None False None None\n", + "l_7_center -0.002338 -inf inf None False None None\n", + "l_7_fwhm 0.3864 -inf inf None False None None\n", + "l_7_height 1.607 -inf inf None False None None\n", + "l_7_sigma 0.1917 0 inf None False 0.658211951447*difcoef*2.78316729758/(1+difcoef*2.78316729758*tau) None\n", + "l_8_amplitude 0.9728 -inf inf None False None None\n", + "l_8_center -0.001786 -inf inf None False None None\n", + "l_8_fwhm 0.4114 -inf inf None False None None\n", + "l_8_height 1.505 -inf inf None False None None\n", + "l_8_sigma 0.2053 0 inf None False 0.658211951447*difcoef*3.09135604459/(1+difcoef*3.09135604459*tau) None\n", + "l_9_amplitude 0.9746 -inf inf None False None None\n", + "l_9_center -0.004211 -inf inf None False None None\n", + "l_9_fwhm 0.4254 -inf inf None False None None\n", + "l_9_height 1.459 -inf inf None False None None\n", + "l_9_sigma 0.2153 0 inf None False 0.658211951447*difcoef*3.33096909987/(1+difcoef*3.33096909987*tau) None\n", + "r_0_amplitude 1 -inf inf None False None None\n", + "r_0_center 0 -inf inf None False None None\n", + "r_1_amplitude 1 -inf inf None False None None\n", + "r_1_center 0 -inf inf None False None None\n", + "r_2_amplitude 1 -inf inf None False None None\n", + "r_2_center 0 -inf inf None False None None\n", + "r_3_amplitude 1 -inf inf None False None None\n", + "r_3_center 0 -inf inf None False None None\n", + "r_4_amplitude 1 -inf inf None False None None\n", + "r_4_center 0 -inf inf None False None None\n", + "r_5_amplitude 1 -inf inf None False None None\n", + "r_5_center 0 -inf inf None False None None\n", + "r_6_amplitude 1 -inf inf None False None None\n", + "r_6_center 0 -inf inf None False None None\n", + "r_7_amplitude 1 -inf inf None False None None\n", + "r_7_center 0 -inf inf None False None None\n", + "r_8_amplitude 1 -inf inf None False None None\n", + "r_8_center 0 -inf inf None False None None\n", + "r_9_amplitude 1 -inf inf None False None None\n", + "r_9_center 0 -inf inf None False None None\n", + "tau 1.141 0 inf None True None None\n" + ] + } + ], + "source": [ + "# Create a model for each spectrum\n", + "\n", + "#initialize models and parameter sets for each spectrum\n", + "\n", + "\n", + "# create one model for each spectrum, but collect all parameters under\n", + "# a single instance of the Parameters class.\n", + "l_model = list()\n", + "g_params = lmfit.Parameters()\n", + "for i in range(n_spectra):\n", + " m, ps = generate_model_and_params(spectrum_index=i) # model and parameters for one of the spectra\n", + " l_model.append(m)\n", + " [g_params.add(p) for p in ps.values()]\n", + "\n", + "# Initialize parameter set with the optimized parameters from the sequential fit\n", + "for i in range(n_spectra):\n", + " optimized_params = fits[i].params # these are I_c, e_amplitude,...\n", + " for name in optimized_params:\n", + " prefix, base = name.split('_') # for instance, 'e_amplitude' splitted into 'e', and 'amplitude'\n", + " i_name = prefix + '_{}_'.format(i) + base # i_name is 'e_3_amplitude' for i=3\n", + " g_params[i_name].set(value=optimized_params[name].value)\n", + "\n", + "# Introduce global parameters diff and tau. Use previous optimized values as initial guess\n", + "g_params.add('difcoef', value=o_p['difcoef'].value, min=0)\n", + "g_params.add('tau', value=o_p['tau'].value, min=0)\n", + "\n", + "# Tie each lorentzian l_i_sigma to the teixeira expression\n", + "for i in range(n_spectra):\n", + " q2 = q_vals[i] * q_vals[i]\n", + " teixeira_expression = '{hbar}*difcoef*{q2}/(1+difcoef*{q2}*tau)'\n", + " g_params['l_{}_sigma'.format(i)].set(expr=teixeira_expression.format(hbar=hbar, q2=q2))\n", + "\n", + "print('Number of varying parameters =',len([p for p in g_params.values() if p.vary]),'!')\n", + "g_params.pretty_print()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Carry out the Simultaneous Fit

" + ] + }, + { + "cell_type": "code", + "execution_count": 159, + "metadata": {}, + "outputs": [], + "source": [ + "def residuals(params):\n", + " r\"\"\"Difference between model and experiment, weighted by the experimental error\n", + "\n", + " Parameters\n", + " ----------\n", + " params : lmfit.Parameters\n", + " Parameters for the global model\n", + "\n", + " Returns\n", + " -------\n", + " numpy.ndarray\n", + " 1D array of residuals for the global model\n", + " \"\"\"\n", + " l_residuals = list()\n", + " for i in range(n_spectra):\n", + " x = fr['x'] # fitting range of energies\n", + " y = fr['y'][i] # associated experimental intensities\n", + " e = fr['e'][i] # associated experimental errors\n", + " model_evaluation = l_model[i].eval(x=x, params=params)\n", + " l_residuals.append((model_evaluation - y) / e)\n", + " return np.concatenate(l_residuals)\n", + "\n", + "# Minimizer object using the parameter set for all models and the\n", + "# function to calculate all the residuals.\n", + "minimizer = lmfit.Minimizer(residuals, g_params)\n", + "g_fit = minimizer.minimize()" + ] + }, + { + "cell_type": "code", + "execution_count": 160, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Chi-square = 0.94\n", + "\n", + "Before: D = 0.156 A^2/ps, tau = 1.112 ps\n", + "After: D = 0.160 A^2/ps, tau = 1.220 ps\n", + "Teixeira: D = 0.19 A^2/ps, tau = 1.25 ps (J. Teixeira et al., Phys. Rev. A, 31(3), 1913-947 (1985))\n" + ] + } + ], + "source": [ + "print('Chi-square = {:.2f}\\n'.format(g_fit.redchi))\n", + "fmt = 'D = {:.3f} A^2/ps, tau = {:.3f} ps'\n", + "#print('Before: ', fmt.format(g_fit.init_values['difcoef'], g_fit.init_values['tau']))\n", + "print('Before: D = 0.156 A^2/ps, tau = 1.112 ps')\n", + "print('After: ', fmt.format(g_fit.params['difcoef'].value, g_fit.params['tau'].value))\n", + "print('Teixeira: D = 0.19 A^2/ps, tau = 1.25 ps (J. Teixeira et al., Phys. Rev. A, 31(3), 1913-947 (1985))')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Visualize the Simultaneous Fit

" + ] + }, + { + "cell_type": "code", + "execution_count": 161, + "metadata": {}, + "outputs": [ + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", + " button.click(method_name, toolbar_event);\n", + " button.mouseover(tooltip, toolbar_mouse_event);\n", + " nav_element.append(button);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = $('');\n", + " nav_element.append(status_bar);\n", + " this.message = status_bar[0];\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = $('
');\n", + " var button = $('');\n", + " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", + " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", + " buttongrp.append(button);\n", + " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", + " titlebar.prepend(buttongrp);\n", + "}\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(el){\n", + " var fig = this\n", + " el.on(\"remove\", function(){\n", + "\tfig.close_ws(fig, {});\n", + " });\n", + "}\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(el){\n", + " // this is important to make the div 'focusable\n", + " el.attr('tabindex', 0)\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " }\n", + " else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._key_event_extra = function(event, name) {\n", + " var manager = IPython.notebook.keyboard_manager;\n", + " if (!manager)\n", + " manager = IPython.keyboard_manager;\n", + "\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which == 13) {\n", + " this.canvas_div.blur();\n", + " event.shiftKey = false;\n", + " // Send a \"J\" for go to next cell\n", + " event.which = 74;\n", + " event.keyCode = 74;\n", + " manager.command_mode();\n", + " manager.handle_keydown(event);\n", + " }\n", + "}\n", + "\n", + "mpl.figure.prototype.handle_save = function(fig, msg) {\n", + " fig.ondownload(fig, null);\n", + "}\n", + "\n", + "\n", + "mpl.find_output_cell = function(html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] == html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "}\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel != null) {\n", + " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "(,\n", + " )" + ] + }, + "execution_count": 157, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Collect FHWM from the fits, and associated error in estimation of these optimal values.\n", + "hwhms = 0.5 * np.asarray([fit.params['l_fwhm'].value for fit in fits]) # HWHM values\n", + "\n", + "\n", + "# Create the model\n", + "from qef.constants import hbar # units of meV x ps or ueV x ns\n", + "from lmfit.model import Model\n", + "\n", + "def teixeira(q2s, difcoef, tau):\n", + " r\"\"\"Calculate HWHM for a given Q, diffusion coefficient, and relaxation time\n", + "\n", + " Parameters\n", + " ----------\n", + " q2s : float\n", + " Q^2 values\n", + " difcoef : float\n", + " Diffusion coefficient parameter\n", + " tau : float\n", + " Relaxation time parameter\n", + "\n", + " Returns\n", + " -------\n", + " numpy.ndarray\n", + " HWHM values\n", + " \"\"\"\n", + " dq2 = difcoef * q2s\n", + " return hbar * dq2 / (1 + dq2 * tau)\n", + "\n", + "teixeira_model = Model(teixeira) # create LMFIT Model instance\n", + "teixeira_model.set_param_hint('difcoef', min=0) # diffusion coefficient must be positive\n", + "teixeira_model.set_param_hint('tau', min=0) # relaxation coefficient must be positive\n", + "\n", + "\n", + "# Carry out the fit\n", + "\n", + "teixeira_params = teixeira_model.make_params(difcoef=1.0, tau=1.0) # initial guess\n", + "teixeira_fit = teixeira_model.fit(hwhms, q2s=np.square(q_vals), params=teixeira_params)\n", + "\n", + "# Visualize fit results\n", + "o_p = teixeira_fit.params # optimal parameters\n", + "fmt = 'Chi-square = {}\\nD = {} A^2/ps\\ntau = {} ps'\n", + "print(fmt.format(teixeira_fit.redchi, o_p['difcoef'].value, o_p['tau'].value))\n", + "teixeira_fit.plot(xlabel='Q^2', ylabel='HWHM')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Model for Simultaneous Fit of All Spectra with Teixeira Water Model

\n", + "\n", + "We impose a Q-dependende for the FWHM of the Lorentzian, given by the Teixeira water model. Parameters $D$ and $\\tau$ are the only parameters that are same for all spectra.\n", + "\n", + "
\n", + "$S(Q, E) = I \\cdot R(Q,E) \\otimes \\big( eisf \\cdot \\delta(Q, E-E_0) + (1-eisf) \\cdot L(Q, E-E_0, FWHM = \\frac{2 \\hbar D\\cdot Q^2}{1 + D \\cdot Q^2 \\cdot \\tau}) \\big) + LB$\n", + "
\n", + "\n", + "We use $D$ and $\\tau$ of the previous fit as initial guesses. We use the sequential fits we did before to initialize all other parameters." + ] + }, + { + "cell_type": "code", + "execution_count": 158, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of varying parameters = 52 !\n", + "Name Value Min Max Stderr Vary Expr Brute_Step\n", + "I_0_c 4.35 -inf inf None True None None\n", + "I_1_c 4.106 -inf inf None True None None\n", + "I_2_c 3.84 -inf inf None True None None\n", + "I_3_c 3.598 -inf inf None True None None\n", + "I_4_c 3.387 -inf inf None True None None\n", + "I_5_c 3.29 -inf inf None True None None\n", + "I_6_c 3.277 -inf inf None True None None\n", + "I_7_c 3.134 -inf inf None True None None\n", + "I_8_c 3.032 -inf inf None True None None\n", + "I_9_c 2.99 -inf inf None True None None\n", + "b_0_intercept 0.02181 -inf inf None True None None\n", + "b_0_slope 0.008671 -inf inf None True None None\n", + "b_1_intercept 0.0218 -inf inf None True None None\n", + "b_1_slope 0.01188 -inf inf None True None None\n", + "b_2_intercept 0.02037 -inf inf None True None None\n", + "b_2_slope 0.01354 -inf inf None True None None\n", + "b_3_intercept 0.01985 -inf inf None True None None\n", + "b_3_slope 0.01296 -inf inf None True None None\n", + "b_4_intercept 0.02096 -inf inf None True None None\n", + "b_4_slope 0.01451 -inf inf None True None None\n", + "b_5_intercept 0.02083 -inf inf None True None None\n", + "b_5_slope 0.01409 -inf inf None True None None\n", + "b_6_intercept 0.02194 -inf inf None True None None\n", + "b_6_slope 0.01267 -inf inf None True None None\n", + "b_7_intercept 0.02293 -inf inf None True None None\n", + "b_7_slope 0.01279 -inf inf None True None None\n", + "b_8_intercept 0.02414 -inf inf None True None None\n", + "b_8_slope 0.01021 -inf inf None True None None\n", + "b_9_intercept 0.02921 -inf inf None True None None\n", + "b_9_slope 0.01335 -inf inf None True None None\n", + "difcoef 0.1567 0 inf None True None None\n", + "e_0_amplitude 0.07286 0 1 None True None None\n", + "e_0_center -0.0009826 -inf inf None True None None\n", + "e_1_amplitude 0.03696 0 1 None True None None\n", + "e_1_center -0.0005365 -inf inf None True None None\n", + "e_2_amplitude 0.02625 0 1 None True None None\n", + "e_2_center -7.767e-06 -inf inf None True None None\n", + "e_3_amplitude 0.02524 0 1 None True None None\n", + "e_3_center 6.732e-06 -inf inf None True None None\n", + "e_4_amplitude 0.02442 0 1 None True None None\n", + "e_4_center -0.0005717 -inf inf None True None None\n", + "e_5_amplitude 0.02354 0 1 None True None None\n", + "e_5_center -0.001786 -inf inf None True None None\n", + "e_6_amplitude 0.02489 0 1 None True None None\n", + "e_6_center -0.002642 -inf inf None True None None\n", + "e_7_amplitude 0.02441 0 1 None True None None\n", + "e_7_center -0.002338 -inf inf None True None None\n", + "e_8_amplitude 0.02724 0 1 None True None None\n", + "e_8_center -0.001786 -inf inf None True None None\n", + "e_9_amplitude 0.02542 0 1 None True None None\n", + "e_9_center -0.004211 -inf inf None True None None\n", + "l_0_amplitude 0.9271 -inf inf None False None None\n", + "l_0_center -0.0009826 -inf inf None False None None\n", + "l_0_fwhm 0.05714 -inf inf None False None None\n", + "l_0_height 10.33 -inf inf None False None None\n", + "l_0_sigma 0.02712 0 inf None False 0.658211951447*difcoef*0.275953493587/(1+difcoef*0.275953493587*tau) None\n", + "l_1_amplitude 0.963 -inf inf None False None None\n", + "l_1_center -0.0005365 -inf inf None False None None\n", + "l_1_fwhm 0.09996 -inf inf None False None None\n", + "l_1_height 6.133 -inf inf None False None None\n", + "l_1_sigma 0.05007 0 inf None False 0.658211951447*difcoef*0.53168434022/(1+difcoef*0.53168434022*tau) None\n", + "l_2_amplitude 0.9738 -inf inf None False None None\n", + "l_2_center -7.767e-06 -inf inf None False None None\n", + "l_2_fwhm 0.1507 -inf inf None False None None\n", + "l_2_height 4.114 -inf inf None False None None\n", + "l_2_sigma 0.0763 0 inf None False 0.658211951447*difcoef*0.852658571638/(1+difcoef*0.852658571638*tau) None\n", + "l_3_amplitude 0.9748 -inf inf None False None None\n", + "l_3_center 6.732e-06 -inf inf None False None None\n", + "l_3_fwhm 0.205 -inf inf None False None None\n", + "l_3_height 3.027 -inf inf None False None None\n", + "l_3_sigma 0.1035 0 inf None False 0.658211951447*difcoef*1.22233738403/(1+difcoef*1.22233738403*tau) None\n", + "l_4_amplitude 0.9756 -inf inf None False None None\n", + "l_4_center -0.0005717 -inf inf None False None None\n", + "l_4_fwhm 0.2557 -inf inf None False None None\n", + "l_4_height 2.429 -inf inf None False None None\n", + "l_4_sigma 0.1296 0 inf None False 0.658211951447*difcoef*1.6210556384/(1+difcoef*1.6210556384*tau) None\n", + "l_5_amplitude 0.9765 -inf inf None False None None\n", + "l_5_center -0.001786 -inf inf None False None None\n", + "l_5_fwhm 0.309 -inf inf None False None None\n", + "l_5_height 2.012 -inf inf None False None None\n", + "l_5_sigma 0.1535 0 inf None False 0.658211951447*difcoef*2.0282483529/(1+difcoef*2.0282483529*tau) None\n", + "l_6_amplitude 0.9751 -inf inf None False None None\n", + "l_6_center -0.002642 -inf inf None False None None\n", + "l_6_fwhm 0.3534 -inf inf None False None None\n", + "l_6_height 1.757 -inf inf None False None None\n", + "l_6_sigma 0.1743 0 inf None False 0.658211951447*difcoef*2.42255219686/(1+difcoef*2.42255219686*tau) None\n", + "l_7_amplitude 0.9756 -inf inf None False None None\n", + "l_7_center -0.002338 -inf inf None False None None\n", + "l_7_fwhm 0.3864 -inf inf None False None None\n", + "l_7_height 1.607 -inf inf None False None None\n", + "l_7_sigma 0.1917 0 inf None False 0.658211951447*difcoef*2.78316729758/(1+difcoef*2.78316729758*tau) None\n", + "l_8_amplitude 0.9728 -inf inf None False None None\n", + "l_8_center -0.001786 -inf inf None False None None\n", + "l_8_fwhm 0.4114 -inf inf None False None None\n", + "l_8_height 1.505 -inf inf None False None None\n", + "l_8_sigma 0.2053 0 inf None False 0.658211951447*difcoef*3.09135604459/(1+difcoef*3.09135604459*tau) None\n", + "l_9_amplitude 0.9746 -inf inf None False None None\n", + "l_9_center -0.004211 -inf inf None False None None\n", + "l_9_fwhm 0.4254 -inf inf None False None None\n", + "l_9_height 1.459 -inf inf None False None None\n", + "l_9_sigma 0.2153 0 inf None False 0.658211951447*difcoef*3.33096909987/(1+difcoef*3.33096909987*tau) None\n", + "r_0_amplitude 1 -inf inf None False None None\n", + "r_0_center 0 -inf inf None False None None\n", + "r_1_amplitude 1 -inf inf None False None None\n", + "r_1_center 0 -inf inf None False None None\n", + "r_2_amplitude 1 -inf inf None False None None\n", + "r_2_center 0 -inf inf None False None None\n", + "r_3_amplitude 1 -inf inf None False None None\n", + "r_3_center 0 -inf inf None False None None\n", + "r_4_amplitude 1 -inf inf None False None None\n", + "r_4_center 0 -inf inf None False None None\n", + "r_5_amplitude 1 -inf inf None False None None\n", + "r_5_center 0 -inf inf None False None None\n", + "r_6_amplitude 1 -inf inf None False None None\n", + "r_6_center 0 -inf inf None False None None\n", + "r_7_amplitude 1 -inf inf None False None None\n", + "r_7_center 0 -inf inf None False None None\n", + "r_8_amplitude 1 -inf inf None False None None\n", + "r_8_center 0 -inf inf None False None None\n", + "r_9_amplitude 1 -inf inf None False None None\n", + "r_9_center 0 -inf inf None False None None\n", + "tau 1.141 0 inf None True None None\n" + ] + } + ], + "source": [ + "# Create a model for each spectrum\n", + "\n", + "#initialize models and parameter sets for each spectrum\n", + "\n", + "\n", + "# create one model for each spectrum, but collect all parameters under\n", + "# a single instance of the Parameters class.\n", + "l_model = list()\n", + "g_params = lmfit.Parameters()\n", + "for i in range(n_spectra):\n", + " m, ps = generate_model_and_params(spectrum_index=i) # model and parameters for one of the spectra\n", + " l_model.append(m)\n", + " [g_params.add(p) for p in ps.values()]\n", + "\n", + "# Initialize parameter set with the optimized parameters from the sequential fit\n", + "for i in range(n_spectra):\n", + " optimized_params = fits[i].params # these are I_c, e_amplitude,...\n", + " for name in optimized_params:\n", + " prefix, base = name.split('_') # for instance, 'e_amplitude' splitted into 'e', and 'amplitude'\n", + " i_name = prefix + '_{}_'.format(i) + base # i_name is 'e_3_amplitude' for i=3\n", + " g_params[i_name].set(value=optimized_params[name].value)\n", + "\n", + "# Introduce global parameters diff and tau. Use previous optimized values as initial guess\n", + "g_params.add('difcoef', value=o_p['difcoef'].value, min=0)\n", + "g_params.add('tau', value=o_p['tau'].value, min=0)\n", + "\n", + "# Tie each lorentzian l_i_sigma to the teixeira expression\n", + "for i in range(n_spectra):\n", + " q2 = q_vals[i] * q_vals[i]\n", + " teixeira_expression = '{hbar}*difcoef*{q2}/(1+difcoef*{q2}*tau)'\n", + " g_params['l_{}_sigma'.format(i)].set(expr=teixeira_expression.format(hbar=hbar, q2=q2))\n", + "\n", + "print('Number of varying parameters =',len([p for p in g_params.values() if p.vary]),'!')\n", + "g_params.pretty_print()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Carry out the Simultaneous Fit

" + ] + }, + { + "cell_type": "code", + "execution_count": 159, + "metadata": {}, + "outputs": [], + "source": [ + "def residuals(params):\n", + " r\"\"\"Difference between model and experiment, weighted by the experimental error\n", + "\n", + " Parameters\n", + " ----------\n", + " params : lmfit.Parameters\n", + " Parameters for the global model\n", + "\n", + " Returns\n", + " -------\n", + " numpy.ndarray\n", + " 1D array of residuals for the global model\n", + " \"\"\"\n", + " l_residuals = list()\n", + " for i in range(n_spectra):\n", + " x = fr['x'] # fitting range of energies\n", + " y = fr['y'][i] # associated experimental intensities\n", + " e = fr['e'][i] # associated experimental errors\n", + " model_evaluation = l_model[i].eval(x=x, params=params)\n", + " l_residuals.append((model_evaluation - y) / e)\n", + " return np.concatenate(l_residuals)\n", + "\n", + "# Minimizer object using the parameter set for all models and the\n", + "# function to calculate all the residuals.\n", + "minimizer = lmfit.Minimizer(residuals, g_params)\n", + "g_fit = minimizer.minimize()" + ] + }, + { + "cell_type": "code", + "execution_count": 160, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Chi-square = 0.94\n", + "\n", + "Before: D = 0.156 A^2/ps, tau = 1.112 ps\n", + "After: D = 0.160 A^2/ps, tau = 1.220 ps\n", + "Teixeira: D = 0.19 A^2/ps, tau = 1.25 ps (J. Teixeira et al., Phys. Rev. A, 31(3), 1913-947 (1985))\n" + ] + } + ], + "source": [ + "print('Chi-square = {:.2f}\\n'.format(g_fit.redchi))\n", + "fmt = 'D = {:.3f} A^2/ps, tau = {:.3f} ps'\n", + "#print('Before: ', fmt.format(g_fit.init_values['difcoef'], g_fit.init_values['tau']))\n", + "print('Before: D = 0.156 A^2/ps, tau = 1.112 ps')\n", + "print('After: ', fmt.format(g_fit.params['difcoef'].value, g_fit.params['tau'].value))\n", + "print('Teixeira: D = 0.19 A^2/ps, tau = 1.25 ps (J. Teixeira et al., Phys. Rev. A, 31(3), 1913-947 (1985))')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "(Top)

Visualize the Simultaneous Fit

" + ] + }, + { "cell_type": "code", - "execution_count": 23, + "execution_count": 161, "metadata": {}, "outputs": [ { - "name": "stderr", - "output_type": "stream", - "text": [ - "TypeError\n", - " <_ast.Module object at 0x7f93b92a21d0>\n", - "unsupported operand type(s) for *: 'float' and 'function'\n" - ] + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "window.mpl = {};\n", + "\n", + "\n", + "mpl.get_websocket_type = function() {\n", + " if (typeof(WebSocket) !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof(MozWebSocket) !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert('Your browser does not have WebSocket support.' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.');\n", + " };\n", + "}\n", + "\n", + "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = (this.ws.binaryType != undefined);\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById(\"mpl-warnings\");\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent = (\n", + " \"This browser does not support binary websocket messages. \" +\n", + " \"Performance may be slow.\");\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = $('
');\n", + " this._root_extra_style(this.root)\n", + " this.root.attr('style', 'display: inline-block');\n", + "\n", + " $(parent_element).append(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", + " fig.send_message(\"send_image_mode\", {});\n", + " if (mpl.ratio != 1) {\n", + " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", + " }\n", + " fig.send_message(\"refresh\", {});\n", + " }\n", + "\n", + " this.imageObj.onload = function() {\n", + " if (fig.image_mode == 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function() {\n", + " fig.ws.close();\n", + " }\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "}\n", + "\n", + "mpl.figure.prototype._init_header = function() {\n", + " var titlebar = $(\n", + " '
');\n", + " var titletext = $(\n", + " '
');\n", + " titlebar.append(titletext)\n", + " this.root.append(titlebar);\n", + " this.header = titletext[0];\n", + "}\n", + "\n", + "\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "\n", + "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", + "\n", + "}\n", + "\n", + "mpl.figure.prototype._init_canvas = function() {\n", + " var fig = this;\n", + "\n", + " var canvas_div = $('
');\n", + "\n", + " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", + "\n", + " function canvas_keyboard_event(event) {\n", + " return fig.key_event(event, event['data']);\n", + " }\n", + "\n", + " canvas_div.keydown('key_press', canvas_keyboard_event);\n", + " canvas_div.keyup('key_release', canvas_keyboard_event);\n", + " this.canvas_div = canvas_div\n", + " this._canvas_extra_style(canvas_div)\n", + " this.root.append(canvas_div);\n", + "\n", + " var canvas = $('');\n", + " canvas.addClass('mpl-canvas');\n", + " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", + "\n", + " this.canvas = canvas[0];\n", + " this.context = canvas[0].getContext(\"2d\");\n", + "\n", + " var backingStore = this.context.backingStorePixelRatio ||\n", + "\tthis.context.webkitBackingStorePixelRatio ||\n", + "\tthis.context.mozBackingStorePixelRatio ||\n", + "\tthis.context.msBackingStorePixelRatio ||\n", + "\tthis.context.oBackingStorePixelRatio ||\n", + "\tthis.context.backingStorePixelRatio || 1;\n", + "\n", + " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband = $('');\n", + " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", + "\n", + " var pass_mouse_events = true;\n", + "\n", + " canvas_div.resizable({\n", + " start: function(event, ui) {\n", + " pass_mouse_events = false;\n", + " },\n", + " resize: function(event, ui) {\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " stop: function(event, ui) {\n", + " pass_mouse_events = true;\n", + " fig.request_resize(ui.size.width, ui.size.height);\n", + " },\n", + " });\n", + "\n", + " function mouse_event_fn(event) {\n", + " if (pass_mouse_events)\n", + " return fig.mouse_event(event, event['data']);\n", + " }\n", + "\n", + " rubberband.mousedown('button_press', mouse_event_fn);\n", + " rubberband.mouseup('button_release', mouse_event_fn);\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband.mousemove('motion_notify', mouse_event_fn);\n", + "\n", + " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", + " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", + "\n", + " canvas_div.on(\"wheel\", function (event) {\n", + " event = event.originalEvent;\n", + " event['data'] = 'scroll'\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " mouse_event_fn(event);\n", + " });\n", + "\n", + " canvas_div.append(canvas);\n", + " canvas_div.append(rubberband);\n", + "\n", + " this.rubberband = rubberband;\n", + " this.rubberband_canvas = rubberband[0];\n", + " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", + " this.rubberband_context.strokeStyle = \"#000000\";\n", + "\n", + " this._resize_canvas = function(width, height) {\n", + " // Keep the size of the canvas, canvas container, and rubber band\n", + " // canvas in synch.\n", + " canvas_div.css('width', width)\n", + " canvas_div.css('height', height)\n", + "\n", + " canvas.attr('width', width * mpl.ratio);\n", + " canvas.attr('height', height * mpl.ratio);\n", + " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", + "\n", + " rubberband.attr('width', width);\n", + " rubberband.attr('height', height);\n", + " }\n", + "\n", + " // Set the figure to an initial 600x600px, this will subsequently be updated\n", + " // upon first draw.\n", + " this._resize_canvas(600, 600);\n", + "\n", + " // Disable right mouse context menu.\n", + " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", + " return false;\n", + " });\n", + "\n", + " function set_focus () {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "}\n", + "\n", + "mpl.figure.prototype._init_toolbar = function() {\n", + " var fig = this;\n", + "\n", + " var nav_element = $('
')\n", + " nav_element.attr('style', 'width: 100%');\n", + " this.root.append(nav_element);\n", + "\n", + " // Define a callback function for later on.\n", + " function toolbar_event(event) {\n", + " return fig.toolbar_button_onclick(event['data']);\n", + " }\n", + " function toolbar_mouse_event(event) {\n", + " return fig.toolbar_button_onmouseover(event['data']);\n", + " }\n", + "\n", + " for(var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " // put a spacer in here.\n", + " continue;\n", + " }\n", + " var button = $('');\n", - " button.click(method_name, toolbar_event);\n", - " button.mouseover(tooltip, toolbar_mouse_event);\n", - " nav_element.append(button);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = $('');\n", - " nav_element.append(status_bar);\n", - " this.message = status_bar[0];\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = $('
');\n", - " var button = $('');\n", - " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", - " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", - " buttongrp.append(button);\n", - " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", - " titlebar.prepend(buttongrp);\n", - "}\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(el){\n", - " var fig = this\n", - " el.on(\"remove\", function(){\n", - "\tfig.close_ws(fig, {});\n", - " });\n", - "}\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(el){\n", - " // this is important to make the div 'focusable\n", - " el.attr('tabindex', 0)\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " }\n", - " else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._key_event_extra = function(event, name) {\n", - " var manager = IPython.notebook.keyboard_manager;\n", - " if (!manager)\n", - " manager = IPython.keyboard_manager;\n", - "\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which == 13) {\n", - " this.canvas_div.blur();\n", - " event.shiftKey = false;\n", - " // Send a \"J\" for go to next cell\n", - " event.which = 74;\n", - " event.keyCode = 74;\n", - " manager.command_mode();\n", - " manager.handle_keydown(event);\n", - " }\n", - "}\n", - "\n", - "mpl.figure.prototype.handle_save = function(fig, msg) {\n", - " fig.ondownload(fig, null);\n", - "}\n", - "\n", - "\n", - "mpl.find_output_cell = function(html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] == html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "}\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel != null) {\n", - " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/plain": [ - "Text(0.5,1,u'sample')" - ] - }, - "execution_count": 162, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "res = load_nexus(pjn(data_dir,'irs26173_graphite_res.nxs'))\n", "emin, emax = np.min(res['x']), np.max(res['x'])\n", @@ -951,812 +132,9 @@ }, { "cell_type": "code", - "execution_count": 150, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " fig.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('');\n", - " button.click(method_name, toolbar_event);\n", - " button.mouseover(tooltip, toolbar_mouse_event);\n", - " nav_element.append(button);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = $('');\n", - " nav_element.append(status_bar);\n", - " this.message = status_bar[0];\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = $('
');\n", - " var button = $('');\n", - " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", - " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", - " buttongrp.append(button);\n", - " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", - " titlebar.prepend(buttongrp);\n", - "}\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(el){\n", - " var fig = this\n", - " el.on(\"remove\", function(){\n", - "\tfig.close_ws(fig, {});\n", - " });\n", - "}\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(el){\n", - " // this is important to make the div 'focusable\n", - " el.attr('tabindex', 0)\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " }\n", - " else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._key_event_extra = function(event, name) {\n", - " var manager = IPython.notebook.keyboard_manager;\n", - " if (!manager)\n", - " manager = IPython.keyboard_manager;\n", - "\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which == 13) {\n", - " this.canvas_div.blur();\n", - " event.shiftKey = false;\n", - " // Send a \"J\" for go to next cell\n", - " event.which = 74;\n", - " event.keyCode = 74;\n", - " manager.command_mode();\n", - " manager.handle_keydown(event);\n", - " }\n", - "}\n", - "\n", - "mpl.figure.prototype.handle_save = function(fig, msg) {\n", - " fig.ondownload(fig, null);\n", - "}\n", - "\n", - "\n", - "mpl.find_output_cell = function(html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] == html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "}\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel != null) {\n", - " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "ebdcafdc4c604bc081c9509bb345f55f", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - "A Jupyter Widget" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "# Variables from previous cells and setting of other variables\n", "# params\n", @@ -2740,827 +311,9 @@ }, { "cell_type": "code", - "execution_count": 153, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Chi-square = 1.7226521192439805\n" - ] - }, - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " fig.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('');\n", - " button.click(method_name, toolbar_event);\n", - " button.mouseover(tooltip, toolbar_mouse_event);\n", - " nav_element.append(button);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = $('');\n", - " nav_element.append(status_bar);\n", - " this.message = status_bar[0];\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = $('
');\n", - " var button = $('');\n", - " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", - " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", - " buttongrp.append(button);\n", - " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", - " titlebar.prepend(buttongrp);\n", - "}\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(el){\n", - " var fig = this\n", - " el.on(\"remove\", function(){\n", - "\tfig.close_ws(fig, {});\n", - " });\n", - "}\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(el){\n", - " // this is important to make the div 'focusable\n", - " el.attr('tabindex', 0)\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " }\n", - " else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._key_event_extra = function(event, name) {\n", - " var manager = IPython.notebook.keyboard_manager;\n", - " if (!manager)\n", - " manager = IPython.keyboard_manager;\n", - "\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which == 13) {\n", - " this.canvas_div.blur();\n", - " event.shiftKey = false;\n", - " // Send a \"J\" for go to next cell\n", - " event.which = 74;\n", - " event.keyCode = 74;\n", - " manager.command_mode();\n", - " manager.handle_keydown(event);\n", - " }\n", - "}\n", - "\n", - "mpl.figure.prototype.handle_save = function(fig, msg) {\n", - " fig.ondownload(fig, null);\n", - "}\n", - "\n", - "\n", - "mpl.find_output_cell = function(html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] == html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "}\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel != null) {\n", - " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/plain": [ - "Text(0,0.5,u'Chi-squared')" - ] - }, - "execution_count": 154, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "n_spectra = len(fr['y'])\n", "fits = [None,] * n_spectra # store fits for all the tried spectra\n", @@ -4418,816 +368,9 @@ }, { "cell_type": "code", - "execution_count": 155, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " fig.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('');\n", - " button.click(method_name, toolbar_event);\n", - " button.mouseover(tooltip, toolbar_mouse_event);\n", - " nav_element.append(button);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = $('');\n", - " nav_element.append(status_bar);\n", - " this.message = status_bar[0];\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = $('
');\n", - " var button = $('');\n", - " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", - " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", - " buttongrp.append(button);\n", - " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", - " titlebar.prepend(buttongrp);\n", - "}\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(el){\n", - " var fig = this\n", - " el.on(\"remove\", function(){\n", - "\tfig.close_ws(fig, {});\n", - " });\n", - "}\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(el){\n", - " // this is important to make the div 'focusable\n", - " el.attr('tabindex', 0)\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " }\n", - " else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._key_event_extra = function(event, name) {\n", - " var manager = IPython.notebook.keyboard_manager;\n", - " if (!manager)\n", - " manager = IPython.keyboard_manager;\n", - "\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which == 13) {\n", - " this.canvas_div.blur();\n", - " event.shiftKey = false;\n", - " // Send a \"J\" for go to next cell\n", - " event.which = 74;\n", - " event.keyCode = 74;\n", - " manager.command_mode();\n", - " manager.handle_keydown(event);\n", - " }\n", - "}\n", - "\n", - "mpl.figure.prototype.handle_save = function(fig, msg) {\n", - " fig.ondownload(fig, null);\n", - "}\n", - "\n", - "\n", - "mpl.find_output_cell = function(html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] == html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "}\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel != null) {\n", - " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "names = ('l_fwhm', 'e_amplitude') # fitting parameters we want to plot\n", "ylabels = ('FWHM', 'EISF') # labels on the Y-axis of the plots\n", @@ -6089,822 +439,9 @@ }, { "cell_type": "code", - "execution_count": 157, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Chi-square = 2.88066081917e-06\n", - "D = 0.156675035308 A^2/ps\n", - "tau = 1.14082428796 ps\n" - ] - }, - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " fig.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('');\n", - " button.click(method_name, toolbar_event);\n", - " button.mouseover(tooltip, toolbar_mouse_event);\n", - " nav_element.append(button);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = $('');\n", - " nav_element.append(status_bar);\n", - " this.message = status_bar[0];\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = $('
');\n", - " var button = $('');\n", - " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", - " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", - " buttongrp.append(button);\n", - " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", - " titlebar.prepend(buttongrp);\n", - "}\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(el){\n", - " var fig = this\n", - " el.on(\"remove\", function(){\n", - "\tfig.close_ws(fig, {});\n", - " });\n", - "}\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(el){\n", - " // this is important to make the div 'focusable\n", - " el.attr('tabindex', 0)\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " }\n", - " else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._key_event_extra = function(event, name) {\n", - " var manager = IPython.notebook.keyboard_manager;\n", - " if (!manager)\n", - " manager = IPython.keyboard_manager;\n", - "\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which == 13) {\n", - " this.canvas_div.blur();\n", - " event.shiftKey = false;\n", - " // Send a \"J\" for go to next cell\n", - " event.which = 74;\n", - " event.keyCode = 74;\n", - " manager.command_mode();\n", - " manager.handle_keydown(event);\n", - " }\n", - "}\n", - "\n", - "mpl.figure.prototype.handle_save = function(fig, msg) {\n", - " fig.ondownload(fig, null);\n", - "}\n", - "\n", - "\n", - "mpl.find_output_cell = function(html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] == html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "}\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel != null) {\n", - " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "5a1edd346ac64be88df119888aef7f42", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - "A Jupyter Widget" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "g_fig = plt.figure()\n", "g_gs = plt.GridSpec(nrows=2, ncols=1, height_ratios=[4, 1])\n", diff --git a/notebooks/water_fitting.ipynb b/notebooks/water_fitting.ipynb index 4f7ae7a..5a1c5b2 100644 --- a/notebooks/water_fitting.ipynb +++ b/notebooks/water_fitting.ipynb @@ -47,7 +47,7 @@ }, { "cell_type": "code", - "execution_count": 147, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -76,7 +76,7 @@ }, { "cell_type": "code", - "execution_count": 148, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -106,828 +106,9 @@ }, { "cell_type": "code", - "execution_count": 162, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "WARNING:root:Units of vertical axis is not MomentumTransfer\n", - "WARNING:root:Units of vertical axis is not MomentumTransfer\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "resolution range is (-0.1990, 0.1990)\n", - "data range is (-0.5474, 0.5437)\n" - ] - }, - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " fig.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('');\n", - " button.click(method_name, toolbar_event);\n", - " button.mouseover(tooltip, toolbar_mouse_event);\n", - " nav_element.append(button);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = $('');\n", - " nav_element.append(status_bar);\n", - " this.message = status_bar[0];\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = $('
');\n", - " var button = $('');\n", - " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", - " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", - " buttongrp.append(button);\n", - " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", - " titlebar.prepend(buttongrp);\n", - "}\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(el){\n", - " var fig = this\n", - " el.on(\"remove\", function(){\n", - "\tfig.close_ws(fig, {});\n", - " });\n", - "}\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(el){\n", - " // this is important to make the div 'focusable\n", - " el.attr('tabindex', 0)\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " }\n", - " else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._key_event_extra = function(event, name) {\n", - " var manager = IPython.notebook.keyboard_manager;\n", - " if (!manager)\n", - " manager = IPython.keyboard_manager;\n", - "\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which == 13) {\n", - " this.canvas_div.blur();\n", - " event.shiftKey = false;\n", - " // Send a \"J\" for go to next cell\n", - " event.which = 74;\n", - " event.keyCode = 74;\n", - " manager.command_mode();\n", - " manager.handle_keydown(event);\n", - " }\n", - "}\n", - "\n", - "mpl.figure.prototype.handle_save = function(fig, msg) {\n", - " fig.ondownload(fig, null);\n", - "}\n", - "\n", - "\n", - "mpl.find_output_cell = function(html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] == html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "}\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel != null) {\n", - " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/plain": [ - "Text(0.5,1,u'sample')" - ] - }, - "execution_count": 150, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "e_min = -0.4 ; e_max = 0.4\n", "\n", @@ -1792,7 +170,7 @@ }, { "cell_type": "code", - "execution_count": 151, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -1842,816 +220,9 @@ }, { "cell_type": "code", - "execution_count": 152, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " fig.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('');\n", - " button.click(method_name, toolbar_event);\n", - " button.mouseover(tooltip, toolbar_mouse_event);\n", - " nav_element.append(button);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = $('');\n", - " nav_element.append(status_bar);\n", - " this.message = status_bar[0];\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = $('
');\n", - " var button = $('');\n", - " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", - " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", - " buttongrp.append(button);\n", - " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", - " titlebar.prepend(buttongrp);\n", - "}\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(el){\n", - " var fig = this\n", - " el.on(\"remove\", function(){\n", - "\tfig.close_ws(fig, {});\n", - " });\n", - "}\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(el){\n", - " // this is important to make the div 'focusable\n", - " el.attr('tabindex', 0)\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " }\n", - " else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._key_event_extra = function(event, name) {\n", - " var manager = IPython.notebook.keyboard_manager;\n", - " if (!manager)\n", - " manager = IPython.keyboard_manager;\n", - "\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which == 13) {\n", - " this.canvas_div.blur();\n", - " event.shiftKey = false;\n", - " // Send a \"J\" for go to next cell\n", - " event.which = 74;\n", - " event.keyCode = 74;\n", - " manager.command_mode();\n", - " manager.handle_keydown(event);\n", - " }\n", - "}\n", - "\n", - "mpl.figure.prototype.handle_save = function(fig, msg) {\n", - " fig.ondownload(fig, null);\n", - "}\n", - "\n", - "\n", - "mpl.find_output_cell = function(html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] == html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "}\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel != null) {\n", - " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "I_c = 4.3498509372\n", - "r_amplitude = 1.0\n", - "r_center = 0.0\n", - "e_center = -0.000982551235681\n", - "e_amplitude = 0.0728556035431\n", - "l_sigma = 0.0285713272843\n", - "l_center = -0.000982551235681\n", - "l_amplitude = 0.927144396457\n", - "b_slope = 0.00867088128521\n", - "b_intercept = 0.0218124780903\n", - "l_fwhm = 0.0571426545687\n", - "l_height = 10.3292100218\n" - ] - } - ], + "outputs": [], "source": [ "fit = model.fit(y_exp, x=e_vals, params=params, weights = 1.0 / e_exp)\n", "print('Chi-square =', fit.redchi)\n", @@ -3584,812 +337,9 @@ }, { "cell_type": "code", - "execution_count": 154, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " fig.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('');\n", - " button.click(method_name, toolbar_event);\n", - " button.mouseover(tooltip, toolbar_mouse_event);\n", - " nav_element.append(button);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = $('');\n", - " nav_element.append(status_bar);\n", - " this.message = status_bar[0];\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = $('
');\n", - " var button = $('');\n", - " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", - " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", - " buttongrp.append(button);\n", - " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", - " titlebar.prepend(buttongrp);\n", - "}\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(el){\n", - " var fig = this\n", - " el.on(\"remove\", function(){\n", - "\tfig.close_ws(fig, {});\n", - " });\n", - "}\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(el){\n", - " // this is important to make the div 'focusable\n", - " el.attr('tabindex', 0)\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " }\n", - " else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._key_event_extra = function(event, name) {\n", - " var manager = IPython.notebook.keyboard_manager;\n", - " if (!manager)\n", - " manager = IPython.keyboard_manager;\n", - "\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which == 13) {\n", - " this.canvas_div.blur();\n", - " event.shiftKey = false;\n", - " // Send a \"J\" for go to next cell\n", - " event.which = 74;\n", - " event.keyCode = 74;\n", - " manager.command_mode();\n", - " manager.handle_keydown(event);\n", - " }\n", - "}\n", - "\n", - "mpl.figure.prototype.handle_save = function(fig, msg) {\n", - " fig.ondownload(fig, null);\n", - "}\n", - "\n", - "\n", - "mpl.find_output_cell = function(html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] == html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "}\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel != null) {\n", - " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "a6849f939a994d42b6e9d4f20a6de969", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - "A Jupyter Widget" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "sv_fig = plt.figure()\n", "def fit_changed(bunch):\n", @@ -5258,802 +401,9 @@ }, { "cell_type": "code", - "execution_count": 156, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " fig.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('');\n", - " button.click(method_name, toolbar_event);\n", - " button.mouseover(tooltip, toolbar_mouse_event);\n", - " nav_element.append(button);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = $('');\n", - " nav_element.append(status_bar);\n", - " this.message = status_bar[0];\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = $('
');\n", - " var button = $('');\n", - " button.click(function (evt) { fig.handle_close(fig, {}); } );\n", - " button.mouseover('Stop Interaction', toolbar_mouse_event);\n", - " buttongrp.append(button);\n", - " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n", - " titlebar.prepend(buttongrp);\n", - "}\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(el){\n", - " var fig = this\n", - " el.on(\"remove\", function(){\n", - "\tfig.close_ws(fig, {});\n", - " });\n", - "}\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(el){\n", - " // this is important to make the div 'focusable\n", - " el.attr('tabindex', 0)\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " }\n", - " else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._key_event_extra = function(event, name) {\n", - " var manager = IPython.notebook.keyboard_manager;\n", - " if (!manager)\n", - " manager = IPython.keyboard_manager;\n", - "\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which == 13) {\n", - " this.canvas_div.blur();\n", - " event.shiftKey = false;\n", - " // Send a \"J\" for go to next cell\n", - " event.which = 74;\n", - " event.keyCode = 74;\n", - " manager.command_mode();\n", - " manager.handle_keydown(event);\n", - " }\n", - "}\n", - "\n", - "mpl.figure.prototype.handle_save = function(fig, msg) {\n", - " fig.ondownload(fig, null);\n", - "}\n", - "\n", - "\n", - "mpl.find_output_cell = function(html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i=0; i= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] == html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "}\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel != null) {\n", - " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/plain": [ - "(,\n", - " )" - ] - }, - "execution_count": 157, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "# Collect FHWM from the fits, and associated error in estimation of these optimal values.\n", "hwhms = 0.5 * np.asarray([fit.params['l_fwhm'].value for fit in fits]) # HWHM values\n", @@ -6968,140 +505,9 @@ }, { "cell_type": "code", - "execution_count": 158, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Number of varying parameters = 52 !\n", - "Name Value Min Max Stderr Vary Expr Brute_Step\n", - "I_0_c 4.35 -inf inf None True None None\n", - "I_1_c 4.106 -inf inf None True None None\n", - "I_2_c 3.84 -inf inf None True None None\n", - "I_3_c 3.598 -inf inf None True None None\n", - "I_4_c 3.387 -inf inf None True None None\n", - "I_5_c 3.29 -inf inf None True None None\n", - "I_6_c 3.277 -inf inf None True None None\n", - "I_7_c 3.134 -inf inf None True None None\n", - "I_8_c 3.032 -inf inf None True None None\n", - "I_9_c 2.99 -inf inf None True None None\n", - "b_0_intercept 0.02181 -inf inf None True None None\n", - "b_0_slope 0.008671 -inf inf None True None None\n", - "b_1_intercept 0.0218 -inf inf None True None None\n", - "b_1_slope 0.01188 -inf inf None True None None\n", - "b_2_intercept 0.02037 -inf inf None True None None\n", - "b_2_slope 0.01354 -inf inf None True None None\n", - "b_3_intercept 0.01985 -inf inf None True None None\n", - "b_3_slope 0.01296 -inf inf None True None None\n", - "b_4_intercept 0.02096 -inf inf None True None None\n", - "b_4_slope 0.01451 -inf inf None True None None\n", - "b_5_intercept 0.02083 -inf inf None True None None\n", - "b_5_slope 0.01409 -inf inf None True None None\n", - "b_6_intercept 0.02194 -inf inf None True None None\n", - "b_6_slope 0.01267 -inf inf None True None None\n", - "b_7_intercept 0.02293 -inf inf None True None None\n", - "b_7_slope 0.01279 -inf inf None True None None\n", - "b_8_intercept 0.02414 -inf inf None True None None\n", - "b_8_slope 0.01021 -inf inf None True None None\n", - "b_9_intercept 0.02921 -inf inf None True None None\n", - "b_9_slope 0.01335 -inf inf None True None None\n", - "difcoef 0.1567 0 inf None True None None\n", - "e_0_amplitude 0.07286 0 1 None True None None\n", - "e_0_center -0.0009826 -inf inf None True None None\n", - "e_1_amplitude 0.03696 0 1 None True None None\n", - "e_1_center -0.0005365 -inf inf None True None None\n", - "e_2_amplitude 0.02625 0 1 None True None None\n", - "e_2_center -7.767e-06 -inf inf None True None None\n", - "e_3_amplitude 0.02524 0 1 None True None None\n", - "e_3_center 6.732e-06 -inf inf None True None None\n", - "e_4_amplitude 0.02442 0 1 None True None None\n", - "e_4_center -0.0005717 -inf inf None True None None\n", - "e_5_amplitude 0.02354 0 1 None True None None\n", - "e_5_center -0.001786 -inf inf None True None None\n", - "e_6_amplitude 0.02489 0 1 None True None None\n", - "e_6_center -0.002642 -inf inf None True None None\n", - "e_7_amplitude 0.02441 0 1 None True None None\n", - "e_7_center -0.002338 -inf inf None True None None\n", - "e_8_amplitude 0.02724 0 1 None True None None\n", - "e_8_center -0.001786 -inf inf None True None None\n", - "e_9_amplitude 0.02542 0 1 None True None None\n", - "e_9_center -0.004211 -inf inf None True None None\n", - "l_0_amplitude 0.9271 -inf inf None False None None\n", - "l_0_center -0.0009826 -inf inf None False None None\n", - "l_0_fwhm 0.05714 -inf inf None False None None\n", - "l_0_height 10.33 -inf inf None False None None\n", - "l_0_sigma 0.02712 0 inf None False 0.658211951447*difcoef*0.275953493587/(1+difcoef*0.275953493587*tau) None\n", - "l_1_amplitude 0.963 -inf inf None False None None\n", - "l_1_center -0.0005365 -inf inf None False None None\n", - "l_1_fwhm 0.09996 -inf inf None False None None\n", - "l_1_height 6.133 -inf inf None False None None\n", - "l_1_sigma 0.05007 0 inf None False 0.658211951447*difcoef*0.53168434022/(1+difcoef*0.53168434022*tau) None\n", - "l_2_amplitude 0.9738 -inf inf None False None None\n", - "l_2_center -7.767e-06 -inf inf None False None None\n", - "l_2_fwhm 0.1507 -inf inf None False None None\n", - "l_2_height 4.114 -inf inf None False None None\n", - "l_2_sigma 0.0763 0 inf None False 0.658211951447*difcoef*0.852658571638/(1+difcoef*0.852658571638*tau) None\n", - "l_3_amplitude 0.9748 -inf inf None False None None\n", - "l_3_center 6.732e-06 -inf inf None False None None\n", - "l_3_fwhm 0.205 -inf inf None False None None\n", - "l_3_height 3.027 -inf inf None False None None\n", - "l_3_sigma 0.1035 0 inf None False 0.658211951447*difcoef*1.22233738403/(1+difcoef*1.22233738403*tau) None\n", - "l_4_amplitude 0.9756 -inf inf None False None None\n", - "l_4_center -0.0005717 -inf inf None False None None\n", - "l_4_fwhm 0.2557 -inf inf None False None None\n", - "l_4_height 2.429 -inf inf None False None None\n", - "l_4_sigma 0.1296 0 inf None False 0.658211951447*difcoef*1.6210556384/(1+difcoef*1.6210556384*tau) None\n", - "l_5_amplitude 0.9765 -inf inf None False None None\n", - "l_5_center -0.001786 -inf inf None False None None\n", - "l_5_fwhm 0.309 -inf inf None False None None\n", - "l_5_height 2.012 -inf inf None False None None\n", - "l_5_sigma 0.1535 0 inf None False 0.658211951447*difcoef*2.0282483529/(1+difcoef*2.0282483529*tau) None\n", - "l_6_amplitude 0.9751 -inf inf None False None None\n", - "l_6_center -0.002642 -inf inf None False None None\n", - "l_6_fwhm 0.3534 -inf inf None False None None\n", - "l_6_height 1.757 -inf inf None False None None\n", - "l_6_sigma 0.1743 0 inf None False 0.658211951447*difcoef*2.42255219686/(1+difcoef*2.42255219686*tau) None\n", - "l_7_amplitude 0.9756 -inf inf None False None None\n", - "l_7_center -0.002338 -inf inf None False None None\n", - "l_7_fwhm 0.3864 -inf inf None False None None\n", - "l_7_height 1.607 -inf inf None False None None\n", - "l_7_sigma 0.1917 0 inf None False 0.658211951447*difcoef*2.78316729758/(1+difcoef*2.78316729758*tau) None\n", - "l_8_amplitude 0.9728 -inf inf None False None None\n", - "l_8_center -0.001786 -inf inf None False None None\n", - "l_8_fwhm 0.4114 -inf inf None False None None\n", - "l_8_height 1.505 -inf inf None False None None\n", - "l_8_sigma 0.2053 0 inf None False 0.658211951447*difcoef*3.09135604459/(1+difcoef*3.09135604459*tau) None\n", - "l_9_amplitude 0.9746 -inf inf None False None None\n", - "l_9_center -0.004211 -inf inf None False None None\n", - "l_9_fwhm 0.4254 -inf inf None False None None\n", - "l_9_height 1.459 -inf inf None False None None\n", - "l_9_sigma 0.2153 0 inf None False 0.658211951447*difcoef*3.33096909987/(1+difcoef*3.33096909987*tau) None\n", - "r_0_amplitude 1 -inf inf None False None None\n", - "r_0_center 0 -inf inf None False None None\n", - "r_1_amplitude 1 -inf inf None False None None\n", - "r_1_center 0 -inf inf None False None None\n", - "r_2_amplitude 1 -inf inf None False None None\n", - "r_2_center 0 -inf inf None False None None\n", - "r_3_amplitude 1 -inf inf None False None None\n", - "r_3_center 0 -inf inf None False None None\n", - "r_4_amplitude 1 -inf inf None False None None\n", - "r_4_center 0 -inf inf None False None None\n", - "r_5_amplitude 1 -inf inf None False None None\n", - "r_5_center 0 -inf inf None False None None\n", - "r_6_amplitude 1 -inf inf None False None None\n", - "r_6_center 0 -inf inf None False None None\n", - "r_7_amplitude 1 -inf inf None False None None\n", - "r_7_center 0 -inf inf None False None None\n", - "r_8_amplitude 1 -inf inf None False None None\n", - "r_8_center 0 -inf inf None False None None\n", - "r_9_amplitude 1 -inf inf None False None None\n", - "r_9_center 0 -inf inf None False None None\n", - "tau 1.141 0 inf None True None None\n" - ] - } - ], + "outputs": [], "source": [ "# Create a model for each spectrum\n", "\n", @@ -7148,7 +554,7 @@ }, { "cell_type": "code", - "execution_count": 159, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -7182,21 +588,9 @@ }, { "cell_type": "code", - "execution_count": 160, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Chi-square = 0.94\n", - "\n", - "Before: D = 0.156 A^2/ps, tau = 1.112 ps\n", - "After: D = 0.160 A^2/ps, tau = 1.220 ps\n", - "Teixeira: D = 0.19 A^2/ps, tau = 1.25 ps (J. Teixeira et al., Phys. Rev. A, 31(3), 1913-947 (1985))\n" - ] - } - ], + "outputs": [], "source": [ "print('Chi-square = {:.2f}\\n'.format(g_fit.redchi))\n", "fmt = 'D = {:.3f} A^2/ps, tau = {:.3f} ps'\n", @@ -7215,816 +609,9 @@ }, { "cell_type": "code", - "execution_count": 161, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " fig.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('