xrayscatteringtools 1.0.0__tar.gz → 1.0.1__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/PKG-INFO +1 -1
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/pyproject.toml +1 -1
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/calib/masking.py +16 -7
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/.gitattributes +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/.github/workflows/tests.yml +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/.gitignore +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/LICENSE +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/README.md +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/__init__.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/calib/__init__.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/calib/data/Zn_attenuation_length.h5 +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/calib/data/attenuation_lengths.h5 +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/calib/geometry_calibration.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/calib/scattering_corrections.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/calib/timetool_calibration.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/data/Jungfrau4M.h5 +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/epicsArch.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/io.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/plotting.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/__init__.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/data/IAM/Compton_Factors.npy +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/data/IAM/Scattering_Factors.npy +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/data/geometries/SF6__CCSD_T_DHK__aug_cc_pV5Z_DK.h5 +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/data/geometries/make_geometry_h5.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/data/patterns/SF6__CCSD__aug_cc_pVDZ.h5 +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/data/patterns/SF6__HF__aug_cc_pVDZ.h5 +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/data/patterns/SF6__MP2__aug_cc_pVDZ.h5 +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/data/patterns/convert_ab_initio_to_h5.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/geometries.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/geometries.pyi +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/iam.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/patterns.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/theory/patterns.pyi +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/utils.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/__init__.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/DMP_D.xyz +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/DMP_L1.xyz +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/DMP_L2.xyz +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/DMP_ground.xyz +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/azav_test.ipynb +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/calib_test.ipynb +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/geometries_test.ipynb +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/iam_oriented_test.ipynb +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/iam_pattern_test.ipynb +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/old/patterns_test.ipynb +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/sf6_test.xyz +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_geometries.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_geometry_calibration.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_iam.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_io.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_masking.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_patterns.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_plotting.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_scattering_corrections.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_timetool_calibration.py +0 -0
- {xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/tests/test_utils.py +0 -0
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Metadata-Version: 2.4
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Name: xrayscatteringtools
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Version: 1.0.
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Version: 1.0.1
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Summary: A library for gas phase analysis at the CXI endstation
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Project-URL: Homepage, https://github.com/Weber-Group/xrayscatteringtools
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Project-URL: Issues, https://github.com/Weber-Group/xrayscatteringtools/issues
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@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
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[project]
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name = "xrayscatteringtools"
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version = "1.0.
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version = "1.0.1"
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description = "A library for gas phase analysis at the CXI endstation"
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authors = [
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{ name = "David Romano", email = "david_j_romano@brown.edu" }
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{xrayscatteringtools-1.0.0 → xrayscatteringtools-1.0.1}/src/xrayscatteringtools/calib/masking.py
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@@ -22,7 +22,6 @@ logger = logging.getLogger(__name__)
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_KEYS_TO_COMBINE = [
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'lightStatus/xray',
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'lightStatus/laser',
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'jungfrau4M/azav_azav',
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]
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_KEYS_TO_SUM = [
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'Sums/jungfrau4M_calib_xrayOn_thresADU1',
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ub : float, optional
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Upper ``arcsinh`` intensity cutoff.
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"""
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if np.sum(~self.dark_data['lightStatus/xray'].astype(bool)) == 0:
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logger.warning(
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f"EVR Codes indicate no dropped (dark) shots in run {self.dark_run_number}. "
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"Double check that this is a proper dark (not pedestal) run. This warning can be ignored if the run is correct, as sometimes the EVR codes are not perfectly reliable."
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)
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# Compute average dark image (xray-off frames only)
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dark_num_shots = len(self.dark_data['lightStatus/xray'])
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dark_avg = np.array(self.dark_data['Sums/jungfrau4M_calib'] / dark_num_shots)
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else:
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dark_num_shots = np.sum(~self.dark_data['lightStatus/xray'].astype(bool))
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dark_avg = np.array(self.dark_data['Sums/jungfrau4M_calib_dropped'] / dark_num_shots)
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dark_arcsinh = np.arcsinh(dark_avg)
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if plotting:
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raise ValueError(f"Lower bound ({lb}) must be less than upper bound ({ub}).")
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# Build the mask
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self.dark_mask = (dark_arcsinh >= lb) & (dark_arcsinh <= ub)
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self.dark_mask = np.logical_and(self.dark_mask,(dark_arcsinh >= lb) & (dark_arcsinh <= ub))
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if plotting:
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dark_avg_masked = np.where(self.dark_mask, dark_avg, np.nan)
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# Compute the q-map
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q_map = compute_q_map(J4M.x, J4M.y, x0, y0, z0, tx, ty, keV, z_off)
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q_bins = np.linspace(np.nanmin(q_map), np.nanmax(q_map), n_q_bins)
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q_bins = np.linspace(np.nanmin(q_map[~np.isnan(sample_avg_masked)]), np.nanmax(q_map[~np.isnan(sample_avg_masked)]), n_q_bins)
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for q_idx, q_lo in tqdm(enumerate(q_bins[:-1]), total=len(q_bins) - 1):
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q_hi = q_bins[q_idx + 1]
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sample_avg_corrected = sample_avg_masked / thompson_corr
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q_map = compute_q_map(J4M.x, J4M.y, x0, y0, z0, tx, ty, keV, z_off)
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q_bins = np.linspace(np.nanmin(q_map), np.nanmax(q_map), n_q_bins)
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q_bins = np.linspace(np.nanmin(q_map[~np.isnan(sample_avg_masked)]), np.nanmax(q_map[~np.isnan(sample_avg_masked)]), n_q_bins)
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q_centers = (q_bins[:-1] + q_bins[1:]) / 2
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means = np.empty(len(q_centers))
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