From 8a806a98258e74638a41528cac34a0255d6f47ea Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Mon, 26 Feb 2024 19:00:23 -0500 Subject: [PATCH] working version of app, then broken again after adding diffraction objects --- diffpy/labpdfproc/_version.py | 1 + diffpy/labpdfproc/functions.py | 16 + diffpy/labpdfproc/labpdfprocapp.py | 37 +- docs/examples/zro2_mo.xy | 5630 ++++++++++++++++++++++++++++ setup.py | 16 +- 5 files changed, 5675 insertions(+), 25 deletions(-) create mode 100644 docs/examples/zro2_mo.xy diff --git a/diffpy/labpdfproc/_version.py b/diffpy/labpdfproc/_version.py index f53e28f..227936c 100644 --- a/diffpy/labpdfproc/_version.py +++ b/diffpy/labpdfproc/_version.py @@ -16,6 +16,7 @@ import sys + def get_keywords(): """Get the keywords needed to look up the version information.""" # these strings will be replaced by git during git-archive. diff --git a/diffpy/labpdfproc/functions.py b/diffpy/labpdfproc/functions.py index e69de29..1939fb5 100644 --- a/diffpy/labpdfproc/functions.py +++ b/diffpy/labpdfproc/functions.py @@ -0,0 +1,16 @@ +import numpy as np + +wavelengths = {"Mo": 0.7107, "Ag": 0.59} +def compute_cve(diffraction_data, mud, wavelength): + # for a given mu and d and lambda, we will compute cve on a tth grid + # something arbitrary for the moment + cve = diffpy.utils.DiffractionObject() + cve_x = diffraction_data.on_tth[0] + cve_y = cve_x * mud * wavelength + cve.insert_scattering_quantity(cve_x, cve_y, "tth", metadata={ }) + return cve + +def apply_corr(i_m, cve): + # we apply the absorption correction by doing: I(tth) * c_ve + i_c = i_m * cve + return i_c diff --git a/diffpy/labpdfproc/labpdfprocapp.py b/diffpy/labpdfproc/labpdfprocapp.py index 9cae851..b37615e 100644 --- a/diffpy/labpdfproc/labpdfprocapp.py +++ b/diffpy/labpdfproc/labpdfprocapp.py @@ -1,9 +1,11 @@ import sys -import numpy as np -from labpdfproc.functions import compute_cve, apply_corr -from diffpy.utils.parsers.loaddata import loadData from argparse import ArgumentParser +from diffpy.labpdfproc.functions import compute_cve, apply_corr, wavelengths +from diffpy.utils.parsers.loaddata import loadData +from diffpy.utils.scattering_objects import DiffractionObject + + known_sources = ["Ag", "Mo"] # def load_data(input_file): # # we want to load .xy, xye, file types. These are the most common. For anyting else (.snc, .txt, .csv, .dat) we return an error message. Why: some of them have different delimineters. @@ -19,7 +21,6 @@ # else: # raise ValueError('Error: your .xy contains headers. Delete the header rows in your .xy or .xye file') - # def tth_to_q(tth, wl): # tth_rad = np.deg2rad(tth) # q = (4 * np.pi / wl) * np.sin(tth_rad / 2) @@ -34,8 +35,8 @@ def get_args(): p = ArgumentParser() - p.add_argument("filename", help="the filename of the datafile to load") - p.add_argument("mud", help="mu*D for your sample") + p.add_argument("data_file", help="the filename of the datafile to load") + p.add_argument("mud", help="mu*D for your sample", type=float) p.add_argument("--anode_type", help=f"x-ray source, allowed values:{*[known_sources],}", default="Mo") args = p.parse_args() return args @@ -49,19 +50,21 @@ def main(): print('usage: labpdfproc ') args = get_args() - print(args.__dir__) - tth, i_m = loadData(input_file, unpack=True) + wavelength = wavelengths[args.anode_type] + input_pattern = DiffractionObject() + xarray, yarray = loadData(args.data_file, unpack=True) + input_pattern.insert_scattering_quantity(xarray, yarray, "tth", metadata={ }) - cve = compute_cve(tth, mu, diameter, wl) - i_c = apply_corr(i_m, cve) - q = tth_to_q(tth, wl) + cve = compute_cve(input_pattern, args.mud, wavelength) + i_c = input_pattern * cve # get the basename from the input_file and save the corrected patter as a .tth and a .chi file. - base_name = input_file.split('.')[0] - output_chi = f"{base_name}.chi" - output_tth = f"{base_name}.tth" - np.savetxt(output_tth, np.column_stack((tth, i_c)), header='tth I(tth)') - np.savetxt(output_chi, np.column_stack((q, i_c)), header='tth I(tth)') + # base_name = input_file.split('.')[0] + # output_chi = f"{base_name}.chi" + # output_tth = f"{base_name}.tth" + # np.savetxt(output_tth, np.column_stack((tth, i_c)), header='tth I(tth)') + # np.savetxt(output_chi, np.column_stack((q, i_c)), header='tth I(tth)') + input_pattern.dump("filename", type="chi") if __name__ == '__main__': - main() \ No newline at end of file + main() diff --git a/docs/examples/zro2_mo.xy b/docs/examples/zro2_mo.xy new file mode 100644 index 0000000..0da57da 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"diffpy"), exclude=["docs", "tests"]), entry_points={ "console_scripts": [ 'labpdfproc = diffpy.labpdfproc.labpdfprocapp:main', ], }, include_package_data=True, - # package_data={ - # "labpdfproc": [ - # # When adding files here, remember to update MANIFEST.in as well, - # # or else they will not be included in the distribution on PyPI! - # # 'path/to/data_file', - # ] - # }, + package_data={ + "labpdfproc": [ + # When adding files here, remember to update MANIFEST.in as well, + # or else they will not be included in the distribution on PyPI! + # 'path/to/data_file', + ] + }, install_requires=requirements, license="BSD (3-clause)", classifiers=[