From d4f2372c36d57924788212da461b6cb8cbe67913 Mon Sep 17 00:00:00 2001 From: Jose Borreguero Date: Wed, 18 Apr 2018 12:04:23 -0400 Subject: [PATCH 1/5] Refs #51 loader function and unit test --- HISTORY.rst | 1 + qef/io/loaders.py | 68 + tests/conftest.py | 3 +- tests/data/io/dave_file.grp | 6024 +++++++++++++++++++++++++++++++++++ tests/io/test_loaders.py | 13 + 5 files changed, 6108 insertions(+), 1 deletion(-) create mode 100644 tests/data/io/dave_file.grp diff --git a/HISTORY.rst b/HISTORY.rst index 6b86162..5632d6f 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -4,6 +4,7 @@ History 0.3.0 () -------- +* Load DAVE files (PR #51) * Docs for data repository (PR #45) 0.2.3 (2018-04-10) diff --git a/qef/io/loaders.py b/qef/io/loaders.py index d94f684..de96d05 100644 --- a/qef/io/loaders.py +++ b/qef/io/loaders.py @@ -2,6 +2,7 @@ import re import os +import numpy as np import h5py import logging @@ -110,3 +111,70 @@ def load_nexus(file_name): else: raise IOError('No reader found for this HDF5 file') return data + + +def load_dave(file_name): + r""" + + Parameters + ---------- + file_name : str + Path to file + + Returns + ------- + dict + keys are q(momentum transfer), x(energy or time), y(intensities), and + errors(e) + """ + comment_symbol = '#' + entries = dict(n_e='Number of Energy transfer values', + n_q='Number of q values', + e='Energy transfer (micro eV) values', + q='q (1/Angstroms) values', + g='Group') + + with open(file_name) as f: + all = f.read() + + # Check all entries are present in the file + for entry in entries.values(): + if all.find('{} {}'.format(comment_symbol, entry)) < 0: + raise IOError('{} not found in {}'.format(entry, file_name)) + + # Load number of energies and Q values + def load_number_of_items(key): + pattern = re.compile(r'(\d+)') + # starting position for search + start = all.find(entries[key]) + len(entries[key]) + return int(pattern.search(all[start:]).group(1)) + + n_e = load_number_of_items('n_e') # number of energy values + n_q = load_number_of_items('n_q') # number of Q values + + # Load energies and Q values + def load_items(n, key): + pattern = re.compile(r'(\-*\d+\.*\d*)') + start = all.find(entries[key]) + len(entries[key]) + matches = pattern.finditer(all[start:]) + return np.asarray([float(m.group(1)) for m in matches][: n]) + + x = load_items(n_e, 'e') # energy values + q = load_items(n_q, 'q') # Q values + + # Load intensities + y = list() + e = list() + pattern = re.compile(r'(\-*\d+\.*\d*)') + for i in range(n_q): + entry = entries['g'] + ' {}'.format(i) + # starting position to search Group "i" + start = all.find(entry) + len(entry) + matches = pattern.finditer(all[start:]) + # ye contains both intensities and errors + ye = np.asarray([float(m.group(1)) for m in matches][: 2 * n_e]) + y.append(list(ye[::2])) # every other item in the list + e.append(list(ye[1::2])) # shift one, and then every other item + + return dict(q=q, x=x, y=np.asarray(y), e=np.asarray(e)) + diff --git a/tests/conftest.py b/tests/conftest.py index 6a55393..1393e1b 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -28,4 +28,5 @@ def io_fix(): q_values=(0.525312757876, 0.7291668809127, 0.9233951329944, 1.105593679447, 1.273206832528, 1.42416584459, 1.556455009584, 1.668282739099, 1.758225254224, - 1.825094271503)) + 1.825094271503), + dave=pjn(data_dir, 'io', 'dave_file.grp')) diff --git a/tests/data/io/dave_file.grp b/tests/data/io/dave_file.grp new file mode 100644 index 0000000..b4cf3f7 --- /dev/null +++ b/tests/data/io/dave_file.grp @@ -0,0 +1,6024 @@ +# Number of Energy transfer values +600 +# Number of q values +9 +# Energy transfer (micro eV) values +-119.8 +-119.4 +-119 +-118.6 +-118.2 +-117.8 +-117.4 +-117 +-116.6 +-116.2 +-115.8 +-115.4 +-115 +-114.6 +-114.2 +-113.8 +-113.4 +-113 +-112.6 +-112.2 +-111.8 +-111.4 +-111 +-110.6 +-110.2 +-109.8 +-109.4 +-109 +-108.6 +-108.2 +-107.8 +-107.4 +-107 +-106.6 +-106.2 +-105.8 +-105.4 +-105 +-104.6 +-104.2 +-103.8 +-103.4 +-103 +-102.6 +-102.2 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0.00040721 +0.0157997 0.000397581 +0.0159148 0.000401211 +0.0155628 0.000396541 +0.0162445 0.000404929 +0.0161444 0.000405108 +0.0159721 0.000402616 +0.0162169 0.00040643 +0.0161521 0.000407279 +0.0155637 0.000400152 +0.0153137 0.000397765 +0.0156854 0.00040256 +0.0155995 0.000401912 +0.0160126 0.000409099 +0.0157645 0.000407527 +0.0162609 0.000414433 +0.015375 0.000404551 +0.0155186 0.000408135 +0.0161891 0.000418841 +0.0156762 0.000413385 +0.0153262 0.000409333 +0.0161842 0.000422059 +0.016484 0.000427795 +0.0155144 0.000416892 +0.016451 0.000429419 +0.0158035 0.000423206 +0.0154997 0.000421017 diff --git a/tests/io/test_loaders.py b/tests/io/test_loaders.py index 81c7837..18d80b7 100644 --- a/tests/io/test_loaders.py +++ b/tests/io/test_loaders.py @@ -20,5 +20,18 @@ def test_load_nexus(io_fix): assert data['y'].shape == (1, 200) +def test_load_dave(io_fix): + data = loaders.load_dave(io_fix['dave']) + # assert Q values + assert (data['q'][0], data['q'][-1]) == (0.3, 1.9) + # assert energies + assert (data['x'][0], data['x'][-1]) == (-119.8, 119.8) + # assert fist spectrum + assert (data['y'][0][0], data['y'][0][-1]) == (0.00589672, 0.00789678) + assert (data['e'][0][0], data['e'][0][-1]) == (0.000488621, 0.000631035) + # assert last spectrum + assert (data['y'][-1][0], data['y'][-1][-1]) == (0.0128807, 0.0154997) + assert (data['e'][-1][0], data['e'][-1][-1]) == (0.000419397, 0.000421017) + if __name__ == '__main__': pytest.main([os.path.abspath(__file__)]) From 5e66e7f9fdf876f886cac74013e5e68f9fce0340 Mon Sep 17 00:00:00 2001 From: Jose Borreguero Date: Wed, 18 Apr 2018 13:30:50 -0400 Subject: [PATCH 2/5] Refs #51 Enable conversion from micro-eV to mili-eV --- qef/io/loaders.py | 6 +++++- tests/io/test_loaders.py | 2 +- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/qef/io/loaders.py b/qef/io/loaders.py index de96d05..892a535 100644 --- a/qef/io/loaders.py +++ b/qef/io/loaders.py @@ -113,13 +113,15 @@ def load_nexus(file_name): return data -def load_dave(file_name): +def load_dave(file_name, to_meV=True): r""" Parameters ---------- file_name : str Path to file + to_meV : bool + Convert energies from micro-eV to mili-eV Returns ------- @@ -160,6 +162,8 @@ def load_items(n, key): return np.asarray([float(m.group(1)) for m in matches][: n]) x = load_items(n_e, 'e') # energy values + if to_meV: + x *= 1.0E-03 # assumed data is in micro-eV q = load_items(n_q, 'q') # Q values # Load intensities diff --git a/tests/io/test_loaders.py b/tests/io/test_loaders.py index 18d80b7..239e4b5 100644 --- a/tests/io/test_loaders.py +++ b/tests/io/test_loaders.py @@ -21,7 +21,7 @@ def test_load_nexus(io_fix): def test_load_dave(io_fix): - data = loaders.load_dave(io_fix['dave']) + data = loaders.load_dave(io_fix['dave'], to_meV=False) # assert Q values assert (data['q'][0], data['q'][-1]) == (0.3, 1.9) # assert energies From 5f312441ee4a4ac0e925edb29fcc8f1a3de10622 Mon Sep 17 00:00:00 2001 From: Jose Borreguero Date: Wed, 18 Apr 2018 13:32:06 -0400 Subject: [PATCH 3/5] Refs #51 Fix style flukes --- qef/io/loaders.py | 1 - tests/io/test_loaders.py | 1 + 2 files changed, 1 insertion(+), 1 deletion(-) diff --git a/qef/io/loaders.py b/qef/io/loaders.py index 892a535..28effdd 100644 --- a/qef/io/loaders.py +++ b/qef/io/loaders.py @@ -181,4 +181,3 @@ def load_items(n, key): e.append(list(ye[1::2])) # shift one, and then every other item return dict(q=q, x=x, y=np.asarray(y), e=np.asarray(e)) - diff --git a/tests/io/test_loaders.py b/tests/io/test_loaders.py index 239e4b5..681d0f5 100644 --- a/tests/io/test_loaders.py +++ b/tests/io/test_loaders.py @@ -33,5 +33,6 @@ def test_load_dave(io_fix): assert (data['y'][-1][0], data['y'][-1][-1]) == (0.0128807, 0.0154997) assert (data['e'][-1][0], data['e'][-1][-1]) == (0.000419397, 0.000421017) + if __name__ == '__main__': pytest.main([os.path.abspath(__file__)]) From 16f1f97a29b4c0b55bd73a0123e1159f3a1eb4eb Mon Sep 17 00:00:00 2001 From: Jose Borreguero Date: Wed, 18 Apr 2018 13:44:46 -0400 Subject: [PATCH 4/5] Refs #51 Added documentation --- docs/qef.rst | 1 + docs/qef/io/io.rst | 10 ++++++++++ docs/qef/io/loaders.rst | 8 ++++++++ 3 files changed, 19 insertions(+) create mode 100644 docs/qef/io/io.rst create mode 100644 docs/qef/io/loaders.rst diff --git a/docs/qef.rst b/docs/qef.rst index 3080d1c..b828569 100644 --- a/docs/qef.rst +++ b/docs/qef.rst @@ -8,3 +8,4 @@ Modules qef/models/models.rst qef/operators/operators.rst + qef/io/io.rst diff --git a/docs/qef/io/io.rst b/docs/qef/io/io.rst new file mode 100644 index 0000000..053398a --- /dev/null +++ b/docs/qef/io/io.rst @@ -0,0 +1,10 @@ +============== +Input / Ouptut +============== + +.. toctree:: + :glob: + :maxdepth: 1 + + loaders + diff --git a/docs/qef/io/loaders.rst b/docs/qef/io/loaders.rst new file mode 100644 index 0000000..911cc7f --- /dev/null +++ b/docs/qef/io/loaders.rst @@ -0,0 +1,8 @@ +=============== +Data Loaders +=============== + +.. automodule:: qef.io.loaders + :members: + :undoc-members: + :show-inheritance: From 45819721e97f46fac045837bf55fd32d8af97801 Mon Sep 17 00:00:00 2001 From: Jose Borreguero Date: Wed, 18 Apr 2018 13:47:02 -0400 Subject: [PATCH 5/5] Refs #51 Updated pull request template --- .github/PULL_REQUEST_TEMPLATE.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 669c3cc..db371d9 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -18,6 +18,9 @@ Fixes #xxxx. - [ ] Do changes function as described? Add comments below that describe the tests performed? - [ ] Do the changes handle unexpected situations, e.g. bad input? + +##### Documentation ##### + - [ ] Has the relevant (user and developer) documentation been added/updated? Does everything look good? Mark the review as **Approve**. A member of `@qef/gatekeepers` will take care of it.