From d4ba8f3522c9a9593ca1180f0ae90026b22725af Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 30 Mar 2024 09:39:49 -0400 Subject: [PATCH 1/9] initial commit of docs --- README.rst | 38 +++++++++++++++++++++++++++++++++++--- 1 file changed, 35 insertions(+), 3 deletions(-) diff --git a/README.rst b/README.rst index a481fbf..8371002 100644 --- a/README.rst +++ b/README.rst @@ -15,7 +15,39 @@ An app for preprocessing data from laboratory x-ray diffractometers before using * Free software: 3-clause BSD license * Documentation: (COMING SOON!) https://sbillinge.github.io/diffpy.labpdfproc. -Features --------- +Background +---------- -* TODO +PDFgetX3 has revolutionized how PDF methods can be applied to solve nanostructure problems. However, the program was designed for use with Rapid Acquisition PDF (RAPDF) data from synchrotron sources. A key approximation inherent in the use of PDFgetX3 for RAPDF data is that absorption effects are negligible. This is typically not the case for laboratory x-ray diffractometers, where absorption effects can be significant. + +This app is designed to preprocess data from laboratory x-ray diffractometers before using PDFgetX3 to obtain PDFs. The app currently carries out an absorption correction assuming a parallel beam capillary geometry which is the most common geometry for lab PDF measurements. + +The theory is described in the following paper: + +An ad hoc Absorption Correction for Reliable +Pair-Distribution Functions from Low Energy x-ray Sources +Yucong Chen, Till Schertenleib, Andrew Yang, Pascal Schouwink, +Wendy L. Queen and Simon J. L. Billinge, in preparation. + +The related experimental data acquisition protocols are described in the following paper: + +Protocols for Obtaining Reliable PDFs from Laboratory +x-ray Sources Using PDFgetX3, +Till Schertenleib, Daniel Schmuckler, Yucong Chen, Geng Bang Jin, +Wendy L. Queen and Simon J. L. Billinge, in preparation. + +Installation +------------ + +The package is available on conda-forge and on pypi. Assuming you are using conda/mamba (we recommend using miniconda) + +1. create a virtual environment, e.g. + +.. code-block:: python + + mamba create -n labpdfproc python=3.12 + mamba activate labpdfproc + cd path/to/diffpy.labpdfproc + mamba install -c conda-forge diffpy.labpdfproc + +The code may also be installed from pipy using pip. This is not recommended as the package has not been tested on all platforms. From d7b141022ff2f3dbcfe889a174da9f74f81025ed Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 30 Mar 2024 10:08:27 -0400 Subject: [PATCH 2/9] readme is now complete for now. also updated the cli options to account for future developments (not implemented yet) --- README.rst | 28 +++++++++++++++++++++++++--- diffpy/labpdfproc/functions.py | 1 - diffpy/labpdfproc/labpdfprocapp.py | 19 +++++++++++-------- 3 files changed, 36 insertions(+), 12 deletions(-) diff --git a/README.rst b/README.rst index 8371002..75aacbc 100644 --- a/README.rst +++ b/README.rst @@ -39,9 +39,7 @@ Wendy L. Queen and Simon J. L. Billinge, in preparation. Installation ------------ -The package is available on conda-forge and on pypi. Assuming you are using conda/mamba (we recommend using miniconda) - -1. create a virtual environment, e.g. +The package is available on conda-forge and on pypi. Assuming you are using conda/mamba (we recommend using miniconda), create a virtual environment and install the package as follows: .. code-block:: python @@ -51,3 +49,27 @@ The package is available on conda-forge and on pypi. Assuming you are using con mamba install -c conda-forge diffpy.labpdfproc The code may also be installed from pipy using pip. This is not recommended as the package has not been tested on all platforms. + +Usage +----- + +Navigate to the directory that contains 1D diffraction patterns that you would like to process. Activate the conda environment (`conda activate labpdfproc`) that contains the package and run the following command: + +.. code-block:: python + + labpdfproc -i --anode-type Mo + + +Here replace with the value of muD for your sample and with the path and filename of your input file. For example, if the uncorrected data case isc alled zro2_mo.xy and is in the current directory and it has a muD of 2.5 then the commands would be + +.. code-block:: python + + labpdfproc 2.5 -i zro2_mo.xy --anode-type Mo + +Please type +.. code-block:: python + + labpdfproc --help + +for more information on the available options. + diff --git a/diffpy/labpdfproc/functions.py b/diffpy/labpdfproc/functions.py index 91e5b8f..77d77b7 100644 --- a/diffpy/labpdfproc/functions.py +++ b/diffpy/labpdfproc/functions.py @@ -5,7 +5,6 @@ RADIUS_MM = 1 N_POINTS_ON_DIAMETER = 249 TTH_GRID = np.arange(1, 141, 1) -WAVELENGTHS = {"Mo": 0.71, "Ag": 0.59, "Cu": 1.54} class Gridded_circle_paths: diff --git a/diffpy/labpdfproc/labpdfprocapp.py b/diffpy/labpdfproc/labpdfprocapp.py index a765ce2..5eb7718 100644 --- a/diffpy/labpdfproc/labpdfprocapp.py +++ b/diffpy/labpdfproc/labpdfprocapp.py @@ -4,17 +4,20 @@ import numpy as np from diffpy.labpdfproc.functions import compute_cve, apply_corr, WAVELENGTHS from diffpy.utils.parsers.loaddata import loadData -from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object - +from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object, XQUANTITIES +WAVELENGTHS = {"Mo": 0.71, "Ag": 0.59, "Cu": 1.54} known_sources = [key for key in WAVELENGTHS.keys()] def get_args(): p = ArgumentParser() - 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") + p.add_argument("mud", help="Value of mu*D for your sample. Required.", type=float) + p.add_argument("-i", "--input-file", help="The filename of the datafile to load") + p.add_argument("-a", "--anode-type", help=f"X-ray source, allowed values:{*[known_sources],}", default="Mo") + p.add_argument("-w", "--wavelength", help=f"X-ray source wavelength. Not needed if the anode-type is specified. This will override the wavelength if anode type is specified", default=None, type=float) + p.add_argument("-o", "--output-directory", help=f"the name of the output directory. If it doesn't exist it will be created. Not currently implemented", default=None) + p.add_argument("-x", "--xtype", help=f"the quantity on the independnt variable axis. allowed values:{*XQUANTITIES,}. If not specified then two-theta is assumed for the independent variable. Only implemented for tth currently", default="tth") args = p.parse_args() return args @@ -28,15 +31,15 @@ def main(): print("usage: labpdfproc ") args = get_args() - wavelength = wavelengths[args.anode_type] + wavelength = WAVELENGTHS[args.anode_type] input_pattern = Diffraction_object(wavelength=wavelength) - xarray, yarray = loadData(args.data_file, unpack=True) + xarray, yarray = loadData(args.input_file, unpack=True) input_pattern.insert_scattering_quantity(xarray, yarray, "tth") abdo = compute_cve(input_pattern, args.mud, wavelength) abscormodo = apply_corr(input_pattern, abdo) - base_name = args.data_file.split(".")[0] + base_name = args.input_file.split(".")[0] data_to_save = np.column_stack((abscormodo.on_tth[0], abscormodo.on_tth[1])) np.savetxt(f"{base_name}_proc.chi", data_to_save) From 143125e7f80d7ec37137e114917bde3a87ac6c0c Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 30 Mar 2024 10:19:47 -0400 Subject: [PATCH 3/9] getting started in readme --- MANIFEST.in | 1 + README.rst | 11 + docs/examples/zro2_mo_proc.chi | 5630 -------------------------------- setup.py | 3 +- 4 files changed, 13 insertions(+), 5632 deletions(-) delete mode 100644 docs/examples/zro2_mo_proc.chi diff --git a/MANIFEST.in b/MANIFEST.in index 477f755..09c54ff 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -3,6 +3,7 @@ include CONTRIBUTING.rst include LICENSE include README.rst include requirements.txt +include docs/examples/* recursive-exclude * __pycache__ recursive-exclude * *.py[co] diff --git a/README.rst b/README.rst index 75aacbc..222158f 100644 --- a/README.rst +++ b/README.rst @@ -73,3 +73,14 @@ Please type for more information on the available options. +Getting Started +--------------- + +An example input file can be found in the docs/examples directory in the distribtuion (you should find it in your miniconda envs locateion). The file is called zro2_mo.xy. + +1. Copy this file to a new scratch directory +2. Navigate to that directory in a terminal +3. Activate the conda environment that contains the package +4. Run the command (see above) + +An example output is also present in the example data and you can compare your output to this file. The example was processed with a muD of 2.5, though for experimentation you can try processing data with different muD values. diff --git a/docs/examples/zro2_mo_proc.chi b/docs/examples/zro2_mo_proc.chi deleted file mode 100644 index 911704b..0000000 --- a/docs/examples/zro2_mo_proc.chi +++ /dev/null @@ -1,5630 +0,0 @@ -2.000099897384640002e+00 2.405117108926214314e+03 -2.024624686688179853e+00 2.334721463668558044e+03 -2.049149475991729918e+00 2.202905715757759481e+03 -2.073674265295270214e+00 2.084037433993448758e+03 -2.098199054598810065e+00 2.048351877977614095e+03 -2.122723843902349916e+00 1.957571226962629680e+03 -2.147248633205890211e+00 1.903091473622499052e+03 -2.171773422509430063e+00 1.825405886447737203e+03 -2.196298211812969914e+00 1.740237517445569438e+03 -2.220823001116510209e+00 1.674910417519176917e+03 -2.245347790420059830e+00 1.625014370914785331e+03 -2.269872579723600126e+00 1.554120728456941151e+03 -2.294397369027139977e+00 1.518043730829655715e+03 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-1.400501388870179937e+02 2.286730671854363450e+01 diff --git a/setup.py b/setup.py index ef83f4b..715c10f 100644 --- a/setup.py +++ b/setup.py @@ -59,11 +59,10 @@ }, include_package_data=True, package_data={ - "labpdfproc": [ + "labpdfproc": [ "docs/examples/*" ] # 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)", From 55278f8053edf040ed1aae86f8261b7d95b2f999 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 30 Mar 2024 10:42:21 -0400 Subject: [PATCH 4/9] version is working. need to update to use dump --- diffpy/labpdfproc/functions.py | 4 ++-- diffpy/labpdfproc/labpdfprocapp.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/diffpy/labpdfproc/functions.py b/diffpy/labpdfproc/functions.py index 77d77b7..1e2ad93 100644 --- a/diffpy/labpdfproc/functions.py +++ b/diffpy/labpdfproc/functions.py @@ -7,7 +7,7 @@ TTH_GRID = np.arange(1, 141, 1) -class Gridded_circle_paths: +class Gridded_circle: def __init__(self, radius=1, n_points_on_diameter=N_POINTS_ON_DIAMETER, mu=None): self.radius = radius self.npoints = n_points_on_diameter @@ -51,7 +51,7 @@ def set_distances_at_angle(self, angle): """ self.primary_distances, self.secondary_distances, self.distances = [], [], [] for coord in self.grid: - distance, primary, secondary = self.get_path_length(coord, angle, self.radius) + distance, primary, secondary = self.get_path_length(coord, angle) self.distances.append(distance) self.primary_distances.append(primary) self.secondary_distances.append(secondary) diff --git a/diffpy/labpdfproc/labpdfprocapp.py b/diffpy/labpdfproc/labpdfprocapp.py index 5eb7718..67c1f11 100644 --- a/diffpy/labpdfproc/labpdfprocapp.py +++ b/diffpy/labpdfproc/labpdfprocapp.py @@ -2,7 +2,7 @@ from argparse import ArgumentParser import numpy as np -from diffpy.labpdfproc.functions import compute_cve, apply_corr, WAVELENGTHS +from diffpy.labpdfproc.functions import compute_cve, apply_corr from diffpy.utils.parsers.loaddata import loadData from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object, XQUANTITIES From 1abb964977d3cc37fdae31c9314b1a78d925c134 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 30 Mar 2024 12:58:12 -0400 Subject: [PATCH 5/9] 3m releasable version working --- diffpy/labpdfproc/functions.py | 12 ++++----- diffpy/labpdfproc/labpdfprocapp.py | 43 +++++++++++++++++++----------- requirements-dev.txt | 1 + requirements.txt | 1 + 4 files changed, 36 insertions(+), 21 deletions(-) diff --git a/diffpy/labpdfproc/functions.py b/diffpy/labpdfproc/functions.py index 1e2ad93..4fe7d0b 100644 --- a/diffpy/labpdfproc/functions.py +++ b/diffpy/labpdfproc/functions.py @@ -209,7 +209,12 @@ def compute_cve(diffraction_data, mud, wavelength): orig_grid = diffraction_data.on_tth[0] newcve = np.interp(orig_grid, TTH_GRID, cve) abdo = Diffraction_object(wavelength=wavelength) - abdo.insert_scattering_quantity(orig_grid, newcve, "tth") + abdo.insert_scattering_quantity(orig_grid, newcve, "tth", + metadata=diffraction_data.metadata, + name=f"absorption correction, cve, for {diffraction_data.name}", + wavelength=diffraction_data.wavelength, + scat_quantity="cve" + ) return abdo @@ -234,8 +239,3 @@ def apply_corr(diffraction_pattern, absorption_correction): corrected_pattern = diffraction_pattern * absorption_correction return corrected_pattern - -# to be added in diffpy.utils -# def dump(base_name, do): -# data_to_save = np.column_stack((do.on_tth[0], do.on_tth[1])) -# np.savetxt(f'{base_name}_proc.chi', data_to_save) diff --git a/diffpy/labpdfproc/labpdfprocapp.py b/diffpy/labpdfproc/labpdfprocapp.py index 67c1f11..9873c7b 100644 --- a/diffpy/labpdfproc/labpdfprocapp.py +++ b/diffpy/labpdfproc/labpdfprocapp.py @@ -1,5 +1,6 @@ import sys from argparse import ArgumentParser +from pathlib import Path import numpy as np from diffpy.labpdfproc.functions import compute_cve, apply_corr @@ -18,30 +19,42 @@ def get_args(): p.add_argument("-w", "--wavelength", help=f"X-ray source wavelength. Not needed if the anode-type is specified. This will override the wavelength if anode type is specified", default=None, type=float) p.add_argument("-o", "--output-directory", help=f"the name of the output directory. If it doesn't exist it will be created. Not currently implemented", default=None) p.add_argument("-x", "--xtype", help=f"the quantity on the independnt variable axis. allowed values:{*XQUANTITIES,}. If not specified then two-theta is assumed for the independent variable. Only implemented for tth currently", default="tth") + p.add_argument("-c", "--output-correction", action='store_true', help=f"the quantity on the independnt variable axis. allowed values:{*XQUANTITIES,}. If not specified then two-theta is assumed for the independent variable. Only implemented for tth currently", default="tth") + p.add_argument("-f", "--force-overwrite", action='store_true', help="outputs will not overwrite existing file unless --force is spacified") args = p.parse_args() return args def main(): - # we want the user to type the following: - # labpdfproc - - # if they give less or more than 4 positional arguments, we return an error message. - if len(sys.argv) < 4: - print("usage: labpdfproc ") - args = get_args() wavelength = WAVELENGTHS[args.anode_type] - input_pattern = Diffraction_object(wavelength=wavelength) - xarray, yarray = loadData(args.input_file, unpack=True) - input_pattern.insert_scattering_quantity(xarray, yarray, "tth") + filepath = Path(args.input_file) + outfilestem = filepath.stem + "_corrected" + corrfilestem = filepath.stem + "_cve" + outfile = Path(outfilestem + ".chi") + corrfile = Path(corrfilestem + ".chi") - abdo = compute_cve(input_pattern, args.mud, wavelength) - abscormodo = apply_corr(input_pattern, abdo) + if outfile.exists() and not args.force_overwrite: + sys.exit(f"output file {str(outfile)} already exists. Please rerun specifying -f if you want to overwrite it") + if corrfile.exists() and args.output_correction and not args.force_overwrite: + sys.exit(f"corrections file {str(corrfile)} was requested and already exists. Please rerun specifying -f if you want to overwrite it") - base_name = args.input_file.split(".")[0] - data_to_save = np.column_stack((abscormodo.on_tth[0], abscormodo.on_tth[1])) - np.savetxt(f"{base_name}_proc.chi", data_to_save) + input_pattern = Diffraction_object(wavelength=wavelength) + xarray, yarray = loadData(args.input_file, unpack=True) + input_pattern.insert_scattering_quantity(xarray, yarray, "tth", + scat_quantity="x-ray", + name=str(args.input_file), + metadata={"muD": args.mud, + "anode_type": args.anode_type} + ) + + absorption_correction = compute_cve(input_pattern, args.mud, wavelength) + corrected_data = apply_corr(input_pattern, absorption_correction) + corrected_data.name = f"Absorption corrected input_data: {input_pattern.name}" + corrected_data.dump(f"{outfile}", xtype="tth") + + if args.output_correction: + absorption_correction.dump(f"{corrfile}", xtype="tth") if __name__ == "__main__": diff --git a/requirements-dev.txt b/requirements-dev.txt index 3b388e1..f9fdd32 100644 --- a/requirements-dev.txt +++ b/requirements-dev.txt @@ -5,6 +5,7 @@ codecov coverage flake8 isort +metadata nbstripout pre-commit pre-commit-hooks diff --git a/requirements.txt b/requirements.txt index 33f7d26..22de6f3 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,3 +1,4 @@ # List required packages in this file, one per line. numpy +pathlib diffpy.utils From e509e83661c730f19b7bae80b664042dadc72263 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 30 Mar 2024 13:13:02 -0400 Subject: [PATCH 6/9] black on functions --- diffpy/labpdfproc/functions.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/diffpy/labpdfproc/functions.py b/diffpy/labpdfproc/functions.py index 4fe7d0b..288a216 100644 --- a/diffpy/labpdfproc/functions.py +++ b/diffpy/labpdfproc/functions.py @@ -78,7 +78,6 @@ def set_muls_at_angle(self, angle): for distance in self.distances: self.muls.append(np.exp(-mu * distance)) - def _get_entry_exit_coordinates(self, coordinate, angle): """ get the coordinates where the beam enters and leaves the circle for a given angle and grid point @@ -137,7 +136,6 @@ def _get_entry_exit_coordinates(self, coordinate, angle): return entry_point, exit_point - def get_path_length(self, grid_point, angle): """ return the path length of a horizontal line entering the circle to the grid point then exiting at angle angle @@ -209,12 +207,15 @@ def compute_cve(diffraction_data, mud, wavelength): orig_grid = diffraction_data.on_tth[0] newcve = np.interp(orig_grid, TTH_GRID, cve) abdo = Diffraction_object(wavelength=wavelength) - abdo.insert_scattering_quantity(orig_grid, newcve, "tth", - metadata=diffraction_data.metadata, - name=f"absorption correction, cve, for {diffraction_data.name}", - wavelength=diffraction_data.wavelength, - scat_quantity="cve" - ) + abdo.insert_scattering_quantity( + orig_grid, + newcve, + "tth", + metadata=diffraction_data.metadata, + name=f"absorption correction, cve, for {diffraction_data.name}", + wavelength=diffraction_data.wavelength, + scat_quantity="cve", + ) return abdo @@ -238,4 +239,3 @@ def apply_corr(diffraction_pattern, absorption_correction): corrected_pattern = diffraction_pattern * absorption_correction return corrected_pattern - From 82632762043d99293398574670bac3f5e7a876cf Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 30 Mar 2024 13:15:02 -0400 Subject: [PATCH 7/9] black on everything --- diffpy/labpdfproc/_version.py | 1 - diffpy/labpdfproc/labpdfprocapp.py | 59 +++++++++++++++++++++++------- setup.py | 16 ++++---- 3 files changed, 54 insertions(+), 22 deletions(-) diff --git a/diffpy/labpdfproc/_version.py b/diffpy/labpdfproc/_version.py index 227936c..f53e28f 100644 --- a/diffpy/labpdfproc/_version.py +++ b/diffpy/labpdfproc/_version.py @@ -16,7 +16,6 @@ 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/labpdfprocapp.py b/diffpy/labpdfproc/labpdfprocapp.py index 9873c7b..4657db8 100644 --- a/diffpy/labpdfproc/labpdfprocapp.py +++ b/diffpy/labpdfproc/labpdfprocapp.py @@ -16,11 +16,38 @@ def get_args(): p.add_argument("mud", help="Value of mu*D for your sample. Required.", type=float) p.add_argument("-i", "--input-file", help="The filename of the datafile to load") p.add_argument("-a", "--anode-type", help=f"X-ray source, allowed values:{*[known_sources],}", default="Mo") - p.add_argument("-w", "--wavelength", help=f"X-ray source wavelength. Not needed if the anode-type is specified. This will override the wavelength if anode type is specified", default=None, type=float) - p.add_argument("-o", "--output-directory", help=f"the name of the output directory. If it doesn't exist it will be created. Not currently implemented", default=None) - p.add_argument("-x", "--xtype", help=f"the quantity on the independnt variable axis. allowed values:{*XQUANTITIES,}. If not specified then two-theta is assumed for the independent variable. Only implemented for tth currently", default="tth") - p.add_argument("-c", "--output-correction", action='store_true', help=f"the quantity on the independnt variable axis. allowed values:{*XQUANTITIES,}. If not specified then two-theta is assumed for the independent variable. Only implemented for tth currently", default="tth") - p.add_argument("-f", "--force-overwrite", action='store_true', help="outputs will not overwrite existing file unless --force is spacified") + p.add_argument( + "-w", + "--wavelength", + help=f"X-ray source wavelength. Not needed if the anode-type is specified. This will override the wavelength if anode type is specified", + default=None, + type=float, + ) + p.add_argument( + "-o", + "--output-directory", + help=f"the name of the output directory. If it doesn't exist it will be created. Not currently implemented", + default=None, + ) + p.add_argument( + "-x", + "--xtype", + help=f"the quantity on the independnt variable axis. allowed values:{*XQUANTITIES,}. If not specified then two-theta is assumed for the independent variable. Only implemented for tth currently", + default="tth", + ) + p.add_argument( + "-c", + "--output-correction", + action="store_true", + help=f"the quantity on the independnt variable axis. allowed values:{*XQUANTITIES,}. If not specified then two-theta is assumed for the independent variable. Only implemented for tth currently", + default="tth", + ) + p.add_argument( + "-f", + "--force-overwrite", + action="store_true", + help="outputs will not overwrite existing file unless --force is spacified", + ) args = p.parse_args() return args @@ -35,18 +62,24 @@ def main(): corrfile = Path(corrfilestem + ".chi") if outfile.exists() and not args.force_overwrite: - sys.exit(f"output file {str(outfile)} already exists. Please rerun specifying -f if you want to overwrite it") + sys.exit( + f"output file {str(outfile)} already exists. Please rerun specifying -f if you want to overwrite it" + ) if corrfile.exists() and args.output_correction and not args.force_overwrite: - sys.exit(f"corrections file {str(corrfile)} was requested and already exists. Please rerun specifying -f if you want to overwrite it") + sys.exit( + f"corrections file {str(corrfile)} was requested and already exists. Please rerun specifying -f if you want to overwrite it" + ) input_pattern = Diffraction_object(wavelength=wavelength) xarray, yarray = loadData(args.input_file, unpack=True) - input_pattern.insert_scattering_quantity(xarray, yarray, "tth", - scat_quantity="x-ray", - name=str(args.input_file), - metadata={"muD": args.mud, - "anode_type": args.anode_type} - ) + input_pattern.insert_scattering_quantity( + xarray, + yarray, + "tth", + scat_quantity="x-ray", + name=str(args.input_file), + metadata={"muD": args.mud, "anode_type": args.anode_type}, + ) absorption_correction = compute_cve(input_pattern, args.mud, wavelength) corrected_data = apply_corr(input_pattern, absorption_correction) diff --git a/setup.py b/setup.py index 715c10f..b280378 100644 --- a/setup.py +++ b/setup.py @@ -54,24 +54,24 @@ # packages=find_packages(os.path.join(MYDIR, "diffpy"), exclude=["docs", "tests"]), entry_points={ "console_scripts": [ - 'labpdfproc = diffpy.labpdfproc.labpdfprocapp:main', + "labpdfproc = diffpy.labpdfproc.labpdfprocapp:main", ], }, include_package_data=True, package_data={ - "labpdfproc": [ "docs/examples/*" ] - # 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', + "labpdfproc": ["docs/examples/*"] + # 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=[ "Development Status :: 2 - Pre-Alpha", - 'Intended Audience :: Science/Research', + "Intended Audience :: Science/Research", "Natural Language :: English", "Programming Language :: Python :: 3", - 'Topic :: Scientific/Engineering :: Chemistry', - 'Topic :: Scientific/Engineering :: Physics', + "Topic :: Scientific/Engineering :: Chemistry", + "Topic :: Scientific/Engineering :: Physics", ], ) From 48d32373d302ee5b9c912cea58bef5fc9313a269 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 30 Mar 2024 13:29:48 -0400 Subject: [PATCH 8/9] trigger a pre-commit test --- README.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/README.rst b/README.rst index 222158f..a18a9b2 100644 --- a/README.rst +++ b/README.rst @@ -73,6 +73,7 @@ Please type for more information on the available options. + Getting Started --------------- From e6fb4ff6faa6bce7432ebc8fb0b9c909c852d73b Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 30 Mar 2024 13:46:15 -0400 Subject: [PATCH 9/9] black and flake8 --- diffpy/labpdfproc/functions.py | 11 +++++++--- diffpy/labpdfproc/labpdfprocapp.py | 34 +++++++++++++++++++----------- setup.py | 7 +++--- 3 files changed, 34 insertions(+), 18 deletions(-) diff --git a/diffpy/labpdfproc/functions.py b/diffpy/labpdfproc/functions.py index 288a216..3dbb207 100644 --- a/diffpy/labpdfproc/functions.py +++ b/diffpy/labpdfproc/functions.py @@ -1,7 +1,9 @@ -from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object -import numpy as np import math +import numpy as np + +from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object + RADIUS_MM = 1 N_POINTS_ON_DIAMETER = 249 TTH_GRID = np.arange(1, 141, 1) @@ -138,7 +140,10 @@ def _get_entry_exit_coordinates(self, coordinate, angle): def get_path_length(self, grid_point, angle): """ - return the path length of a horizontal line entering the circle to the grid point then exiting at angle angle + return the path length + + This is the pathlength of a horizontal line entering the circle at the + same height to the grid point then exiting at angle angle Parameters ---------- diff --git a/diffpy/labpdfproc/labpdfprocapp.py b/diffpy/labpdfproc/labpdfprocapp.py index 4657db8..93b57b2 100644 --- a/diffpy/labpdfproc/labpdfprocapp.py +++ b/diffpy/labpdfproc/labpdfprocapp.py @@ -2,10 +2,9 @@ from argparse import ArgumentParser from pathlib import Path -import numpy as np -from diffpy.labpdfproc.functions import compute_cve, apply_corr +from diffpy.labpdfproc.functions import apply_corr, compute_cve from diffpy.utils.parsers.loaddata import loadData -from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object, XQUANTITIES +from diffpy.utils.scattering_objects.diffraction_objects import XQUANTITIES, Diffraction_object WAVELENGTHS = {"Mo": 0.71, "Ag": 0.59, "Cu": 1.54} known_sources = [key for key in WAVELENGTHS.keys()] @@ -13,33 +12,42 @@ def get_args(): p = ArgumentParser() - p.add_argument("mud", help="Value of mu*D for your sample. Required.", type=float) - p.add_argument("-i", "--input-file", help="The filename of the datafile to load") - p.add_argument("-a", "--anode-type", help=f"X-ray source, allowed values:{*[known_sources],}", default="Mo") + p.add_argument("mud", help="Value of mu*D for your " "sample. Required.", type=float) + p.add_argument("-i", "--input-file", help="The filename of the " "datafile to load") + p.add_argument( + "-a", "--anode-type", help=f"X-ray source, allowed " f"values: {*[known_sources], }", default="Mo" + ) p.add_argument( "-w", "--wavelength", - help=f"X-ray source wavelength. Not needed if the anode-type is specified. This will override the wavelength if anode type is specified", + help="X-ray source wavelength. Not needed if the anode-type " + "is specified. This will override the wavelength if anode " + "type is specified", default=None, type=float, ) p.add_argument( "-o", "--output-directory", - help=f"the name of the output directory. If it doesn't exist it will be created. Not currently implemented", + help="the name of the output directory. If it doesn't exist it " + "will be created. Not currently implemented", default=None, ) p.add_argument( "-x", "--xtype", - help=f"the quantity on the independnt variable axis. allowed values:{*XQUANTITIES,}. If not specified then two-theta is assumed for the independent variable. Only implemented for tth currently", + help=f"the quantity on the independnt variable axis. allowed " + f"values: {*XQUANTITIES, }. If not specified then two-theta " + f"is assumed for the independent variable. Only implemented for " + f"tth currently", default="tth", ) p.add_argument( "-c", "--output-correction", action="store_true", - help=f"the quantity on the independnt variable axis. allowed values:{*XQUANTITIES,}. If not specified then two-theta is assumed for the independent variable. Only implemented for tth currently", + help="the absorption correction will be output to a file if this " + "flag is set. Default is that it is not output", default="tth", ) p.add_argument( @@ -63,11 +71,13 @@ def main(): if outfile.exists() and not args.force_overwrite: sys.exit( - f"output file {str(outfile)} already exists. Please rerun specifying -f if you want to overwrite it" + f"output file {str(outfile)} already exists. Please rerun " + f"specifying -f if you want to overwrite it" ) if corrfile.exists() and args.output_correction and not args.force_overwrite: sys.exit( - f"corrections file {str(corrfile)} was requested and already exists. Please rerun specifying -f if you want to overwrite it" + f"corrections file {str(corrfile)} was requested and already " + f"exists. Please rerun specifying -f if you want to overwrite it" ) input_pattern = Diffraction_object(wavelength=wavelength) diff --git a/setup.py b/setup.py index b280378..3ac5896 100644 --- a/setup.py +++ b/setup.py @@ -1,8 +1,8 @@ -import sys import os +import sys from os import path -from setuptools import find_packages, setup +from setuptools import setup import versioneer @@ -45,7 +45,8 @@ name="diffpy.labpdfproc", version=versioneer.get_version(), cmdclass=versioneer.get_cmdclass(), - description="An app for preprocessing data from laboratory x-ray diffractometers before using PDFgetX3 to obtain PDFs", + description="An app for preprocessing data from laboratory x-ray " + "diffractometers before using PDFgetX3 to obtain PDFs", long_description=readme, author="diffpy project", author_email="sb2896@columbia.edu",