Merge pull request #760 from HEXRD/test-wppf

Add a simple regression test for WPPF

tests/test_wppf.py

@@ -0,0 +1,202 @@
+import json
+from pathlib import Path
+
+import numpy as np
+import pytest
+
+from hexrd.material import _angstroms, load_materials_hdf5, Material
+from hexrd.wppf import LeBail, Rietveld
+from hexrd.wppf.parameters import Parameter, Parameters
+
+
+@pytest.fixture
+def wppf_examples_path(example_repo_path: Path) -> Path:
+    return Path(example_repo_path) / 'ge' / 'wppf'
+
+
+@pytest.fixture
+def expt_spectrum(wppf_examples_path: Path) -> np.array:
+    path = wppf_examples_path / 'expt_spectrum.npy'
+    return np.load(path)
+
+
+@pytest.fixture
+def spline_picks(wppf_examples_path: Path) -> np.array:
+    path = wppf_examples_path / 'spline_picks.npy'
+    return np.load(path)
+
+
+@pytest.fixture
+def ceo2_material(wppf_examples_path: Path) -> Material:
+    path = wppf_examples_path / 'ceo2.h5'
+    return load_materials_hdf5(path)['CeO2']
+
+
+@pytest.fixture
+def rietveld_params(wppf_examples_path: Path) -> dict[str, Parameter]:
+    path = wppf_examples_path / 'rietveld_params.json'
+    with open(path, 'r') as rf:
+        params_json = json.load(rf)
+
+    params = Parameters()
+    for k, v in params_json.items():
+        params[k] = Parameter(**v)
+
+    return params
+
+
+@pytest.fixture
+def lebail_params(wppf_examples_path: Path) -> dict[str, Parameter]:
+    path = wppf_examples_path / 'lebail_params.json'
+    with open(path, 'r') as rf:
+        params_json = json.load(rf)
+
+    params = Parameters()
+    for k, v in params_json.items():
+        params[k] = Parameter(**v)
+
+    return params
+
+
+def _fix_all_params(parameters: Parameters):
+    for param in parameters.param_dict.values():
+        param.vary = False
+
+
+def test_wppf_rietveld(expt_spectrum, spline_picks, ceo2_material,
+                       rietveld_params):
+
+    beam_wavelength = 0.15358835358711712
+    params = rietveld_params
+
+    kwargs = {
+        'expt_spectrum': expt_spectrum,
+        'params': params,
+        'phases': [ceo2_material],
+        'wavelength': {'synchrotron': [_angstroms(beam_wavelength), 1.0]},
+        'bkgmethod': {'spline': spline_picks.tolist()},
+        'peakshape': 'pvtch',
+    }
+
+    rietveld = Rietveld(**kwargs)
+
+    # First, only vary the scale
+    _fix_all_params(params)
+    params['scale'].vary = True
+    rietveld.Refine()
+    assert rietveld.Rwp < 0.08
+
+    # Next, vary the lattice constant
+    _fix_all_params(params)
+    params['CeO2_a'].vary = True
+    rietveld.Refine()
+
+    # Next, U, V, and W
+    _fix_all_params(params)
+    params['U'].vary = True
+    params['V'].vary = True
+    params['W'].vary = True
+    rietveld.Refine()
+
+    # Next, X and Y
+    _fix_all_params(params)
+    params['CeO2_X'].vary = True
+    params['CeO2_Y'].vary = True
+    rietveld.Refine()
+
+    # Next, U, V, W, X and Y
+    _fix_all_params(params)
+    params['U'].vary = True
+    params['V'].vary = True
+    params['W'].vary = True
+    params['CeO2_X'].vary = True
+    params['CeO2_Y'].vary = True
+    rietveld.Refine()
+    assert rietveld.Rwp < 0.072
+
+    # Next, the debye-waller constants
+    _fix_all_params(params)
+    params['CeO2_O1_dw'].vary = True
+    params['CeO2_Ce1_dw'].vary = True
+    rietveld.Refine()
+    assert rietveld.Rwp < 0.07
+
+    # Finally, everything
+    _fix_all_params(params)
+    params['scale'].vary = True
+    params['CeO2_a'].vary = True
+    params['U'].vary = True
+    params['V'].vary = True
+    params['W'].vary = True
+    params['CeO2_X'].vary = True
+    params['CeO2_Y'].vary = True
+    params['CeO2_O1_dw'].vary = True
+    params['CeO2_Ce1_dw'].vary = True
+    rietveld.Refine()
+    assert rietveld.Rwp < 0.069
+
+    # Verify expected final values to some tolerances
+    assert round(params['CeO2_a'].value, 4) == 0.5412
+    assert round(params['CeO2_O1_dw'].value, 5) == 0.00209
+    assert round(params['CeO2_Ce1_dw'].value, 5) == 0.00088
+
+
+def test_wppf_lebail(expt_spectrum, ceo2_material, lebail_params):
+    beam_wavelength = 0.15358835358711712
+    params = lebail_params
+
+    kwargs = {
+        'expt_spectrum': expt_spectrum,
+        'params': params,
+        'phases': [ceo2_material],
+        'wavelength': {'synchrotron': [_angstroms(beam_wavelength), 1.0]},
+        'bkgmethod': {'chebyshev': 3},
+        'peakshape': 'pvfcj',
+    }
+
+    lebail = LeBail(**kwargs)
+
+    # First, only vary the lattice constant
+    _fix_all_params(params)
+    params['CeO2_a'].vary = True
+    lebail.RefineCycle()
+    assert lebail.Rwp < 0.25
+
+    # Next, U, V, and W
+    _fix_all_params(params)
+    params['U'].vary = True
+    params['V'].vary = True
+    params['W'].vary = True
+    lebail.RefineCycle()
+    assert lebail.Rwp < 0.1
+
+    # Next, X and Y
+    _fix_all_params(params)
+    params['CeO2_X'].vary = True
+    params['CeO2_Y'].vary = True
+    lebail.RefineCycle()
+    assert lebail.Rwp < 0.08
+
+    # Next, U, V, W, X and Y
+    _fix_all_params(params)
+    params['U'].vary = True
+    params['V'].vary = True
+    params['W'].vary = True
+    params['CeO2_X'].vary = True
+    params['CeO2_Y'].vary = True
+    lebail.RefineCycle()
+    assert lebail.Rwp < 0.07
+
+    # Finally, everything
+    _fix_all_params(params)
+    params['CeO2_a'].vary = True
+    params['U'].vary = True
+    params['V'].vary = True
+    params['W'].vary = True
+    params['CeO2_X'].vary = True
+    params['CeO2_Y'].vary = True
+    lebail.RefineCycle()
+    assert lebail.Rwp < 0.066
+
+    # Verify expected final values to some tolerances
+    assert round(params['CeO2_a'].value, 5) == 0.54112