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xaesa_rdf.py
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# -*- coding: utf-8 -*-
"""
Created on Mon Oct 24 15:55:28 2016
@author: sasha
"""
import os
from .init import QTVer
if QTVer == 4:
from PyQt4 import QtGui, QtCore
from matplotlib.backends.backend_qt4agg import FigureCanvasQTAgg as FigureCanvas
from matplotlib.backends.backend_qt4agg import NavigationToolbar2QT as NavigationToolbar
if QTVer == 5:
from PyQt5 import QtWidgets as QtGui
from PyQt5 import QtCore
from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas
from matplotlib.backends.backend_qt5agg import NavigationToolbar2QT as NavigationToolbar
import matplotlib.pyplot as plt
import numpy as np
from scipy.interpolate import InterpolatedUnivariateSpline
from scipy.optimize import minimize
import scipy
from scipy.integrate import simps
from .xaesa_ft import FT
def exafsrdf_difeval(x, k, exafs, amp_pha_components, dr, kpow):
integral = simps(amp_pha_components*x[:,None], dx=dr, axis=0)
sum_sq = sum((integral * k**kpow - exafs)**2)
return sum_sq
def exafsrdf(x, k, exafs, amp_pha_components, dr, kpow):
# integral = simps(transpose(amp_pha_components*x), dx=dr, axis=0)
# start = timer()
# integral = simps(amp_pha_components*x[:,None], dx=dr, axis=0)
integral = simps(amp_pha_components*x[:,None], dx=dr, axis=0)
# end = timer()
# print("Time needed:", end - start)
return integral * k**kpow - exafs
def Window_Gauss10(k, kmin, kmax):
window = np.zeros(len(k))
ka = (kmin+kmax)/2.0
kw = (kmax-kmin)*(kmax-kmin)/9.210340372
#for i in range(len(k)):
#window = np.append(window, np.exp(-(k[i]-ka)*(k[i]-ka)/kw))
knp = np.asarray(k, float)
wp = -(knp-ka)*(knp-ka)/kw
np.exp(wp, window)
return window
def Gaussian(rdf_r, A, xc, w):
return A * np.exp( -(rdf_r-xc)**2 / (2*w) )
class RDFinder(QtCore.QObject):
rdf = []
options1 = ()
varbounds1 = []
args = ()
updateProgress = QtCore.pyqtSignal(np.ndarray)
finished = QtCore.pyqtSignal(scipy.optimize.OptimizeResult)
def __init__(self, parent=None):
QtCore.QObject.__init__(self, parent)
print("Init RDFinder")
def calculate(self):
print("start calculation")
rdf_result = minimize(exafsrdf_difeval, self.rdf,
method='L-BFGS-B',
# method='TNC', #BAD
# method='SLSQP',
bounds = self.varbounds1,
callback = self.callbackF,
options = self.options1,
args=self.args )
self.finished.emit(rdf_result)
def callbackF(self, Xi):
self.updateProgress.emit(Xi)
pass
class MyStream(QtCore.QObject):
message = QtCore.pyqtSignal(str)
def __init__(self, parent=None):
super(MyStream, self).__init__(parent)
def write(self, message):
self.message.emit(str(message))
class RdfWindow(QtGui.QDialog):
def __init__(self):
super(RdfWindow, self).__init__()
self.bft = []
self.k = []
self.kpow = 0
# self.rdf_r = []
# self.rdf = []
self.params = []
self.amp_orig = [[],[]] #0 - k, 1 - amp or pha
self.pha_orig = [[],[]]
self.rdf_exafs = []
self.rdf_exafs_k = []
self.initUI()
@QtCore.pyqtSlot(str)
def on_myStream_message(self, message):
self.textEdit.moveCursor(QtGui.QTextCursor.End)
self.textEdit.insertPlainText(message)
def initUI(self):
self.fig = plt.figure(5, figsize=(18, 6))
self.ax_bft = plt.subplot2grid((1,3), (0,0))
self.ax_bftft = plt.subplot2grid((1,3), (0,1))
self.ax_rdf = plt.subplot2grid((1,3), (0,2))
self.ax_bft.set_xlabel('Wavevector k, $\AA^{-1}$')
self.ax_bft.set_ylabel('EXAFS, $\AA^{-2}$')
self.ax_bftft.set_xlabel('Distance R, $\AA$')
self.ax_bftft.set_ylabel('Fourier transform, $\AA^{-3}$')
self.ax_rdf.set_xlabel('Distance R, $\AA$')
self.ax_rdf.set_ylabel('RDF G(R)')
self.line1_bft, = self.ax_bft.plot( [], [], label = 'BFT' )
self.line2_bft, = self.ax_bft.plot( [], [], label = 'fit' )
self.line1_bft.set_color('b')
self.line2_bft.set_color('g')
self.ax_bft.legend(handles=[self.line1_bft, self.line2_bft])
self.line1_bftft, self.line2_bftft = self.ax_bftft.plot( [], [], [], [])
self.line1_bftft.set_color('b')
self.line2_bftft.set_color('b')
self.line2_bftft.set_linestyle('dotted')
self.line3_bftft, self.line4_bftft = self.ax_bftft.plot( [], [], [], [])
self.line3_bftft.set_color('g')
self.line4_bftft.set_color('g')
self.line4_bftft.set_linestyle('dotted')
self.line1_rdf, = self.ax_rdf.plot( [], [], marker='o' )
self.line2_rdf, = self.ax_rdf.plot( [], [] )
self.fig.tight_layout()
self.canv = FigureCanvas(self.fig)
self.tbar = NavigationToolbar(self.canv, self)
self.rdf_r = np.arange(0.8, 2.5, 0.01)
self.rdf = np.zeros(len(self.rdf_r))
# self.lblNrShells = QtGui.QLabel("Number of shells")
# self.edtNrShells = QtGui.QLineEdit("1")
self.lblkmin = QtGui.QLabel("K min")
self.lblkmax = QtGui.QLabel("K max")
self.lbldk = QtGui.QLabel("dK")
self.lblrmin = QtGui.QLabel("Rmin")
self.lblrmax = QtGui.QLabel("Rmax")
self.lbldr = QtGui.QLabel("dR")
self.edtkmin = QtGui.QLineEdit("0.5")
self.edtkmax = QtGui.QLineEdit("15")
self.edtdk = QtGui.QLineEdit("0.05")
self.edtrmin = QtGui.QLineEdit("0.5")
self.edtrmax = QtGui.QLineEdit("2.8")
self.edtdr = QtGui.QLineEdit("0.01")
self.edtrmin.editingFinished.connect(self.resetFit)
self.edtrmax.editingFinished.connect(self.resetFit)
self.edtdr.editingFinished.connect(self.resetFit)
# self.lblCentralDist = QtGui.QLabel("Central distance")
# self.edtCentralDist = QtGui.QLineEdit("1.8")
# self.lblWidth = QtGui.QLabel("Width")
# self.edtWidth = QtGui.QLineEdit("0.001")
# self.lblAmplitude = QtGui.QLabel("Amplitude")
# self.edtAmplitude = QtGui.QLineEdit("50")
self.lblIterations = QtGui.QLabel("Max. number of iterations")
self.edtIterations = QtGui.QLineEdit("20")
self.chkFirstFit = QtGui.QCheckBox("Start new fit (checked) / continue fit (unchecked)")
self.chkFirstFit.setChecked(True)
self.Amp = QtGui.QComboBox()
self.Pha = QtGui.QComboBox()
lblAmp = QtGui.QLabel("Amplitude")
lblPha = QtGui.QLabel("Phase")
self.Amp.addItem("")
self.Amp.addItem("E:/work/development/xaslib/fit/amp0001.dat")
self.Pha.addItem("")
self.Pha.addItem("E:/work/development/xaslib/fit/pha0001.dat")
self.lblFuncEval = QtGui.QLabel("Number of function evaluations done")
self.edtFuncEval = QtGui.QLineEdit()
self.lblFitMessage = QtGui.QLabel("Iterations done")
self.edtFitMessage = QtGui.QLineEdit()
self.lblOptimality = QtGui.QLabel("Residual")
self.edtOptimality = QtGui.QLineEdit()
lfit = QtGui.QGridLayout()
lfit.addWidget(self.lblFitMessage, 0, 0)
lfit.addWidget(self.edtFitMessage, 0, 1)
lfit.addWidget(self.lblFuncEval, 1, 0)
lfit.addWidget(self.edtFuncEval, 1, 1)
lfit.addWidget(self.lblOptimality, 2, 0)
lfit.addWidget(self.edtOptimality, 2, 1)
self.btnFit = QtGui.QPushButton('Fit')
self.btnFit.clicked.connect(self.Fit_rdf)
self.btnSaveRdf = QtGui.QPushButton('Save RDF')
self.btnSaveRdf.clicked.connect(self.saveRDF)
self.btnApply = QtGui.QPushButton('Apply')
self.btnApply.clicked.connect(self.apply)
self.btnCancel = QtGui.QPushButton('Cancel')
self.btnCancel.clicked.connect(self.cancel)
self.btnOpenAmp = QtGui.QPushButton('Open amplitude file(s) ...')
self.btnOpenAmp.clicked.connect(self.openamp)
self.btnOpenPha = QtGui.QPushButton('Open phase file(s) ...')
self.btnOpenPha.clicked.connect(self.openpha)
self.btnOpenFeff = QtGui.QPushButton('Open feff file(s) ...')
self.btnOpenFeff.clicked.connect(self.openfeff)
# self.textEdit = QtGui.QTextEdit(self)
# lb.addWidget(self.textEdit, 1, 0)
lfig = QtGui.QGridLayout()
lfig.addWidget(self.tbar, 0, 0, 1, 2)
lfig.addWidget(self.canv, 1, 0, 1, 2)
lfig.addLayout(lfit, 2, 0)
lfig.addWidget(self.btnFit, 3, 0)
lfig.addWidget(self.btnSaveRdf, 4, 0)
lfig.addWidget(self.btnApply, 5, 0)
lfig.addWidget(self.btnCancel, 6, 0)
lp = QtGui.QGridLayout()
lp.addWidget(self.lblkmin, 0,0)
lp.addWidget(self.edtkmin, 0,1)
lp.addWidget(self.lblkmax, 0,2)
lp.addWidget(self.edtkmax, 0,3)
lp.addWidget(self.lbldk, 0,4)
lp.addWidget(self.edtdk, 0,5)
lp.addWidget(self.lblrmin, 1,0)
lp.addWidget(self.edtrmin, 1,1)
lp.addWidget(self.lblrmax, 1,2)
lp.addWidget(self.edtrmax, 1,3)
lp.addWidget(self.lbldr, 1,4)
lp.addWidget(self.edtdr, 1,5)
# lfig.addWidget(self.lblAmplitude, 2,1)
# lfig.addWidget(self.edtAmplitude, 2,2)
# lfig.addWidget(self.lblCentralDist, 2,3)
# lfig.addWidget(self.edtCentralDist, 2,4)
# lfig.addWidget(self.lblWidth, 2,5)
# lfig.addWidget(self.edtWidth, 2,6)
lp.addWidget(self.lblIterations, 2, 0, 1, 3)
lp.addWidget(self.edtIterations, 2, 3, 1, 3)
lp.addWidget(self.chkFirstFit, 3, 0, 1, 6)
lp.addWidget(lblAmp, 4,0)
lp.addWidget(self.Amp, 4,1, 1, 4)
lp.addWidget(lblPha, 5,0)
lp.addWidget(self.Pha, 5,1, 1, 4)
lp.addWidget(self.btnOpenAmp, 4, 5)
lp.addWidget(self.btnOpenPha, 5, 5)
lp.addWidget(self.btnOpenFeff, 6, 0)
lfig.addLayout(lp, 2,1, 5, 1)
self.setLayout(lfig)
self.canv.draw()
def Fit_rdf(self):
self.kstart = float(self.edtkmin.text())
self.kend = float(self.edtkmax.text())
self.dk = float(self.edtdk.text())
self.common_k = np.arange(self.kstart, self.kend, self.dk)
self.rstart = float(self.edtrmin.text())
self.rend = float(self.edtrmax.text())
self.dr = float(self.edtdr.text())
self.rdf_r = np.arange(self.rstart, self.rend, self.dr)
if self.chkFirstFit.isChecked():
self.rdf = np.zeros(len(self.rdf_r))
#prepare variable and parameter array
splbft = InterpolatedUnivariateSpline(self.k, self.bft)
self.common_bft = splbft(self.common_k)
varbounds = [[],[]]
varbounds1 = []
for i in range(len(self.rdf_r)):
varbounds[0].append(0)
varbounds[1].append(1E6)
varbounds1.append((0,1E6))
varbounds[0] = tuple(varbounds[0])
varbounds[1] = tuple(varbounds[1])
par = []
var_par = []
edtVarBoxes = []
if self.amp_orig[0] == [] or self.pha_orig[0] == []:
kamp, amp_orig = np.genfromtxt(self.Amp.currentText(), usecols=(0,1), unpack=True)
kpha, pha_orig = np.genfromtxt(self.Pha.currentText(), usecols=(0,1), unpack=True)
self.amp_orig[0] = kamp
self.pha_orig[0] = kpha
self.amp_orig[1] = amp_orig
self.pha_orig[1] = pha_orig
else:
kamp = self.amp_orig[0]
amp_orig = self.amp_orig[1]
kpha = self.pha_orig[0]
pha_orig = self.pha_orig[1]
print(kamp, amp_orig)
splamp = InterpolatedUnivariateSpline(kamp, amp_orig)
splpha = InterpolatedUnivariateSpline(kpha, pha_orig)
amp = splamp(self.common_k)
pha = splpha(self.common_k)
pha_component = np.sin(2*np.transpose(np.array([self.rdf_r])).dot(np.array([self.common_k])) + pha)
rdf_r2 = self.rdf_r*self.rdf_r
amp_component = amp * (1/ np.transpose(np.array([rdf_r2])).dot(np.array([self.common_k])) )
self.amptimespha = amp_component * pha_component
options1={'disp': False,
'maxls': 20,
'iprint': -1,
'gtol': 1e-05,
'eps': 1e-08,
'maxiter': int(self.edtIterations.text()),
'ftol': 2.220446049250313e-09,
'maxcor': 10,
'maxfun': 15000}
args=(self.common_k, self.common_bft, self.amptimespha, self.dr, self.kpow)
self.rdffnd = RDFinder()
self.rdffnd.args = args
self.rdffnd.options1 = options1
self.rdffnd.varbounds1 = varbounds1
self.rdffnd.rdf = self.rdf
self.wthread = QtCore.QThread(self)
self.rdffnd.moveToThread(self.wthread)
self.wthread.started.connect(self.rdffnd.calculate)
self.rdffnd.finished.connect(self.RDFinished)
self.rdffnd.updateProgress.connect(self.updateProgress)
self.rdffnd.finished.connect(self.wthread.quit)
print("Starting optimisation...")
self.wthread.start()
print("optimisation started...")
def updateProgress(self, Xi):
fresidual = exafsrdf_difeval(Xi, self.common_k, self.common_bft, self.amptimespha, self.dr, self.kpow)
print("Step residual: ", fresidual)
self.edtOptimality.setText("{:e}".format(fresidual))
self.window = Window_Gauss10(self.common_k, self.kstart, self.kend)
self.bftw = self.common_bft * self.window
self.r, self.fr, self.fi = FT(self.common_k, self.bftw, 0, 4, 0.02)
self.efr = np.sqrt(self.fr*self.fr + self.fi*self.fi)
self.efi = self.fi * (-1)
fit_result = exafsrdf(Xi, self.common_k, self.common_bft, self.amptimespha, self.dr, self.kpow)+self.common_bft
fit_result_w = fit_result * self.window
res_r, res_fr, res_fi = FT(self.common_k, fit_result_w, 0, 4, 0.02)
res_efr = np.sqrt(res_fr*res_fr + res_fi*res_fi)
res_efi = res_fi * (-1)
self.line1_bft.set_xdata(self.k)
self.line1_bft.set_ydata(self.bft)
self.line2_bft.set_xdata(self.common_k)
self.line2_bft.set_ydata(fit_result)
self.line1_bftft.set_xdata(self.r)
self.line1_bftft.set_ydata(self.efr)
self.line2_bftft.set_xdata(self.r)
self.line2_bftft.set_ydata(self.efi)
self.line3_bftft.set_xdata(res_r)
self.line3_bftft.set_ydata(res_efr)
self.line4_bftft.set_xdata(res_r)
self.line4_bftft.set_ydata(res_efi)
self.line1_rdf.set_xdata(self.rdf_r)
self.line1_rdf.set_ydata(Xi)
self.ax_bft.relim()
self.ax_bft.autoscale()
self.ax_bftft.relim()
self.ax_bftft.autoscale()
self.ax_rdf.relim()
self.ax_rdf.autoscale()
self.canv.draw()
def RDFinished(self, lsq_result):
print("RDF finnished")
optim = exafsrdf_difeval(lsq_result.x, self.common_k, self.common_bft, self.amptimespha, self.dr, self.kpow)
self.edtFuncEval.setText("{:d}".format(lsq_result.nfev))
self.edtOptimality.setText("{:e}".format(optim))
self.edtFitMessage.setText("{:d}".format(lsq_result.nit))
self.window = Window_Gauss10(self.common_k, self.kstart, self.kend)
self.bftw = self.common_bft * self.window
self.r, self.fr, self.fi = FT(self.common_k, self.bftw, 0, 4, 0.02)
self.efr = np.sqrt(self.fr*self.fr + self.fi*self.fi)
self.efi = self.fi * (-1)
self.fit_result = exafsrdf(lsq_result.x, self.common_k, self.common_bft, self.amptimespha, self.dr, self.kpow)+self.common_bft
fit_result_w = self.fit_result * self.window
res_r, res_fr, res_fi = FT(self.common_k, fit_result_w, 0, 4, 0.02)
res_efr = np.sqrt(res_fr*res_fr + res_fi*res_fi)
res_efi = res_fi * (-1)
self.rdf_exafs = self.fit_result
self.rdf_exafs_k = self.common_k
self.line1_bft.set_xdata(self.k)
self.line1_bft.set_ydata(self.bft)
self.line2_bft.set_xdata(self.common_k)
self.line2_bft.set_ydata(self.fit_result)
self.line1_bftft.set_xdata(self.r)
self.line1_bftft.set_ydata(self.efr)
self.line2_bftft.set_xdata(self.r)
self.line2_bftft.set_ydata(self.efi)
self.line3_bftft.set_xdata(res_r)
self.line3_bftft.set_ydata(res_efr)
self.line4_bftft.set_xdata(res_r)
self.line4_bftft.set_ydata(res_efi)
self.line1_rdf.set_xdata(self.rdf_r)
self.line1_rdf.set_ydata(lsq_result.x)
self.line2_rdf.set_xdata(self.rdf_r)
self.line2_rdf.set_ydata(self.rdf)
self.ax_bft.relim()
self.ax_bft.autoscale()
self.ax_bftft.relim()
self.ax_bftft.autoscale()
self.ax_rdf.relim()
self.ax_rdf.autoscale()
self.canv.draw()
self.rdf = lsq_result.x
self.chkFirstFit.setChecked(False)
def saveRDF(self):
fn = self.savefiledialog_qtgui()
if fn == "":
return
column_captions = "#r rdf k"
save_array = []
save_array.append(self.rdf_r)
save_array.append(self.rdf)
np.savetxt(fn+".rdf", np.transpose(save_array), header=column_captions)
column_captions = "#k exafs_rdf"
save_array = []
save_array.append(self.common_k)
save_array.append(self.fit_result)
np.savetxt(fn+".rdfexafs", np.transpose(save_array), header=column_captions)
column_captions = "#r ft_real ft_im"
save_array = []
save_array.append(self.r)
save_array.append(self.efr)
save_array.append(self.efi)
np.savetxt(fn+".rdfft", np.transpose(save_array), header=column_captions)
def apply(self):
self.params = []
self.params.append(float(self.edtkmin.text()))
self.params.append(float(self.edtkmax.text()))
self.params.append(float(self.edtdk.text()))
self.params.append(float(self.edtrmin.text()))
self.params.append(float(self.edtrmax.text()))
self.params.append(float(self.edtdr.text()))
self.params.append(float(self.edtIterations.text()))
self.accept()
def cancel(self):
self.close()
def bftft(self):
self.window = Window_Gauss10(self.k, self.k[0], self.k[len(self.k)-1])
self.bftw = self.bft * self.window
self.r, self.fr, self.fi = FT(self.k, self.bftw, 0, 4, 0.02)
self.efr = np.sqrt(self.fr*self.fr + self.fi*self.fi)
self.efi = self.fi * (-1)
def plot(self):
self.line1_bft.set_xdata(self.k)
self.line1_bft.set_ydata(self.bft)
self.line2_bft.set_xdata(self.rdf_exafs_k)
self.line2_bft.set_ydata(self.rdf_exafs)
self.line1_bftft.set_xdata(self.r)
self.line1_bftft.set_ydata(self.efr)
self.line2_bftft.set_xdata(self.r)
self.line2_bftft.set_ydata(self.efi)
self.line1_rdf.set_xdata(self.rdf_r)
self.line1_rdf.set_ydata(self.rdf)
print(len(self.rdf_exafs_k))
print(len(self.rdf_exafs))
self.ax_bft.relim()
self.ax_bft.autoscale()
self.ax_bftft.relim()
self.ax_bftft.autoscale()
self.ax_rdf.relim()
self.ax_rdf.autoscale()
self.canv.draw()
def openamp(self):
dlg = QtGui.QFileDialog()
dlg.setFileMode(QtGui.QFileDialog.ExistingFiles)
dlg.setAcceptMode(0) # open dialog
dlg.setNameFilters(["All files (*.*)", "Amplitude files (*.amp)"])
dlg.setDirectory(os.getcwd())
if dlg.exec_():
self.fnamp = dlg.selectedFiles()
else:
return
self.fnamp.sort()
self.Amp.clear()
self.Amp.addItems(self.fnamp)
def openpha(self):
dlg = QtGui.QFileDialog()
dlg.setFileMode(QtGui.QFileDialog.ExistingFiles)
dlg.setAcceptMode(0) # open dialog
dlg.setNameFilters(["All files (*.*)", "Amplitude files (*.pha)"])
dlg.setDirectory(os.getcwd())
if dlg.exec_():
self.fnpha = dlg.selectedFiles()
else:
return
self.fnpha.sort()
self.Pha.clear()
self.Pha.addItems(self.fnpha)
def openfeff(self):
dlg = QtGui.QFileDialog()
dlg.setFileMode(QtGui.QFileDialog.ExistingFiles)
dlg.setAcceptMode(0) # open dialog
dlg.setNameFilters(["All files (*.*)"])
dlg.setDirectory(os.getcwd())
if dlg.exec_():
self.fnfeff = dlg.selectedFiles()
else:
return
self.fnfeff.sort()
#Extract amplitude and phase from feff files and save to disk
for i in range(len(self.fnfeff)):
state = 0
data = []
f = open(self.fnfeff[i])
for line in f:
cols = line.split()
if cols[0] == '-----------------------------------------------------------------------':
state = 1
continue
if cols[0] =='k':
state = 2
continue
if state == 1:
r = float(cols[2])
state = 0
continue
if state == 2:
data.append(cols)
new_data_amp = []
new_data_pha = []
for j in range(len(data)):
k = float(data[j][0])
pha = float(data[j][1]) + float(data[j][3])
amp = float(data[j][2]) * np.exp( -2 * r / float(data[j][5])) * float(data[j][4])
new_data_amp.append([k, amp])
new_data_pha.append([k, pha])
# print(new_data_amp)
# print(new_data_pha)
np.savetxt(self.fnfeff[i] + '.amp', new_data_amp)
np.savetxt(self.fnfeff[i] + '.pha', new_data_pha)
self.Amp.clear()
self.Amp.addItem(self.fnfeff[i] + '.amp')
self.Pha.clear()
self.Pha.addItem(self.fnfeff[i] + '.pha')
def addshell(self):
self.tabs.append(QtGui.QFrame())
caption = "Shell"+str(self.shellnr+1)
self.tabShells.addTab(self.tabs[self.shellnr], caption)
lblN = QtGui.QLabel("N")
lblR = QtGui.QLabel("R")
lblSigma = QtGui.QLabel("Sigma")
lblC3 = QtGui.QLabel("C3")
lblC4 = QtGui.QLabel("C4")
lblC5 = QtGui.QLabel("C5")
lblC6 = QtGui.QLabel("C6")
lblE0 = QtGui.QLabel("E0")
lblAmp = QtGui.QLabel("Amplitude")
lblPha = QtGui.QLabel("Phase")
self.ltShell.append(QtGui.QGridLayout())
self.shellN.append( [QtGui.QLineEdit("4"), QtGui.QLineEdit("0"), QtGui.QLineEdit("8"), QtGui.QLineEdit("0.00001"), QtGui.QCheckBox()])
self.shellR.append([QtGui.QLineEdit("2"), QtGui.QLineEdit("0"), QtGui.QLineEdit("4"), QtGui.QLineEdit("0.0000001"), QtGui.QCheckBox()])
self.shellSigma.append([QtGui.QLineEdit("0"), QtGui.QLineEdit("0"), QtGui.QLineEdit("1"), QtGui.QLineEdit("0.00000001"), QtGui.QCheckBox()])
self.shellC3.append([QtGui.QLineEdit("0"), QtGui.QLineEdit("0"), QtGui.QLineEdit("0.0001"), QtGui.QLineEdit("0.0001"), QtGui.QCheckBox()])
self.shellC4.append([QtGui.QLineEdit("0"), QtGui.QLineEdit("0"), QtGui.QLineEdit("0.0001"), QtGui.QLineEdit("0.0001"), QtGui.QCheckBox()])
self.shellC5.append([QtGui.QLineEdit("0"), QtGui.QLineEdit("0"), QtGui.QLineEdit("0.0001"), QtGui.QLineEdit("0.0001"), QtGui.QCheckBox()])
self.shellC6.append([QtGui.QLineEdit("0"), QtGui.QLineEdit("0"), QtGui.QLineEdit("0.0001"), QtGui.QLineEdit("0.0001"), QtGui.QCheckBox()])
self.shellE0.append([QtGui.QLineEdit("0"), QtGui.QLineEdit("0"), QtGui.QLineEdit("0"), QtGui.QLineEdit("0.0001"), QtGui.QCheckBox()])
self.shellAmp.append(QtGui.QComboBox())
self.shellPha.append(QtGui.QComboBox())
self.shellAmp[len(self.shellAmp)-1].addItem("E:/work/development/xaslib/fit/amp0001.dat")
self.shellPha[len(self.shellPha)-1].addItem("E:/work/development/xaslib/fit/pha0001.dat")
self.ltShell[self.shellnr].addWidget(lblN, 0, 0)
self.ltShell[self.shellnr].addWidget(lblR, 1, 0)
self.ltShell[self.shellnr].addWidget(lblSigma, 2, 0)
self.ltShell[self.shellnr].addWidget(lblC3, 3, 0)
self.ltShell[self.shellnr].addWidget(lblC4, 4, 0)
self.ltShell[self.shellnr].addWidget(lblC5, 5, 0)
self.ltShell[self.shellnr].addWidget(lblC6, 6, 0)
self.ltShell[self.shellnr].addWidget(lblE0, 7, 0)
self.ltShell[self.shellnr].addWidget(lblAmp, 8, 0)
self.ltShell[self.shellnr].addWidget(lblPha, 9, 0)
for i in range(5):
self.ltShell[self.shellnr].addWidget(self.shellN[self.shellnr][i], 0, 2*i+1)
self.ltShell[self.shellnr].addWidget(self.shellR[self.shellnr][i], 1, 2*i+1)
self.ltShell[self.shellnr].addWidget(self.shellSigma[self.shellnr][i], 2, 2*i+1)
self.ltShell[self.shellnr].addWidget(self.shellC3[self.shellnr][i], 3, 2*i+1)
self.ltShell[self.shellnr].addWidget(self.shellC4[self.shellnr][i], 4, 2*i+1)
self.ltShell[self.shellnr].addWidget(self.shellC5[self.shellnr][i], 5, 2*i+1)
self.ltShell[self.shellnr].addWidget(self.shellC6[self.shellnr][i], 6, 2*i+1)
self.ltShell[self.shellnr].addWidget(self.shellE0[self.shellnr][i], 7, 2*i+1)
self.ltShell[self.shellnr].addWidget(self.shellAmp[self.shellnr], 8, 1, 1, 8)
self.ltShell[self.shellnr].addWidget(self.shellPha[self.shellnr], 9, 1, 1, 8)
for j in range(7):
self.ltShell[self.shellnr].addWidget(QtGui.QLabel("Min. limit"), j, 2)
self.ltShell[self.shellnr].addWidget(QtGui.QLabel("Max. limit"), j, 4)
self.ltShell[self.shellnr].addWidget(QtGui.QLabel("Accuracy"), j, 6)
self.tabs[self.shellnr].setLayout(self.ltShell[self.shellnr])
self.shellnr = self.shellnr +1
def resetFit(self):
self.chkFirstFit.setChecked(True)
def savefiledialog_qtgui(self):
dlg = QtGui.QFileDialog()
dlg.setFileMode(QtGui.QFileDialog.AnyFile)
dlg.setAcceptMode(1) # save dialog
dlg.setNameFilters(["All files (*.*)"])
# dlg.setDirectory(self.currentdir)
if dlg.exec_():
flist = dlg.selectedFiles()
return flist[0]
else:
return ""