Tools for the simulation of x-ray diffraction.
Project description
Line Profile Analysis - X-Ray Diffraction
This project is related to the analysis of crystals containing dislocations by X-ray diffraction. It was developed and used for a study conducted during a research internship at the laboratory of material and structural sciences of the École Nationale Supérieure des Mines de Saint-Étienne. This repository contains the distribution of one of the three published python packages that have been proposed to conduct line profile analyses based on simulation results:
lpa-input
(line profile analysis input generator)lpa-xrd
(line profile analysis x-ray diffraction simulation program)lpa-output
(line profile analysis output analyzer)
The repository lpa-workspace
contains the parameters and the scripts for the generation of the data used in the study. You can then easily replicate the results obtained or use it as inspiration to take the code in hand and conduct your own calculations. The software is placed in the public domain and you can use it as you wish. However, users are encouraged to contribute to the development and report issues.
Features
The package lpa.xrd
can be used to:
- make a local copy of the X-ray diffraction simulator code
- automate the tasks of compilations and executions
Installation
The package is indexed on PyPI and installable directly via pip:
pip install -U lpa-xrd
Examples
Output data files
0.9.2 # v: lpa-xrd version
5.00e+13 # d: dislocation density [m^-2]
1 1 0 # z: direction of 'l' (line vector) [uvw]
1 1 0 # b: Burgers vector direction [uvw]
2 0 0 # g: diffraction vector direction (hkl)
0.250000 # C: contrast coefficient [1]
0.404940 # a: cell parameter [nm]
3200 # s: side of the region of interest [nm]
0.345000 # nu: Poisson's number [1]
4608 # nd: number of dislocations in the input file
200000 # np: number of random points
# L cos1 err_cos1 sin1 err_sin1 cos2 err_cos2 sin2 err_sin2 cos3 err_cos3 sin3 err_sin3 cos4 err_cos4 sin4 err_sin4 cos5 err_cos5 sin5 err_sin5 <eps^2> bad_points
11.8 0.9612154 0.0000021 0.0933476 0.0000031 0.8701386 0.0000030 0.1714553 0.0000041 0.7468478 0.0008511 0.2258043 0.0013274 0.6086918 0.0011362 0.2543138 0.0015160 0.4702471 0.0013753 0.2584702 0.0016228 0.0000252 42638
23.6 0.8665810 0.0000030 0.1707687 0.0000041 0.6052743 0.0000043 0.2540308 0.0000049 0.3411569 0.0015559 0.2425574 0.0016745 0.1456840 0.0017478 0.1720591 0.0017198 0.0373021 0.0017909 0.0859400 0.0017526 0.0000230 42140
35.4 0.7379861 0.0000038 0.2238752 0.0000046 0.3382133 0.0000050 0.2410983 0.0000052 0.0802127 0.0017801 0.1269875 0.0017336 -0.0024581 0.0017699 0.0132620 0.0017840 0.0014496 0.0017637 -0.0397089 0.0017877 0.0000217 41685
47.2 0.5948167 0.0000043 0.2502348 0.0000049 0.1419134 0.0000053 0.1685363 0.0000052 -0.0032791 0.0017689 0.0117668 0.0017799 0.0081841 0.0017682 -0.0435061 0.0017774 0.0147161 0.0017667 -0.0277220 0.0017806 0.0000208 41221
59.0 0.4528781 0.0000047 0.2515366 0.0000051 0.0340490 0.0000053 0.0808046 0.0000052 0.0031487 0.0017597 -0.0394095 0.0017818 0.0146570 0.0017650 -0.0274590 0.0017776 -0.0127916 0.0017426 -0.0269929 0.0017997 0.0000202 40791
70.8 0.3243543 0.0000050 0.2336830 0.0000051 -0.0026564 0.0000053 0.0090003 0.0000053 0.0158562 0.0017722 -0.0388728 0.0017641 -0.0100881 0.0017365 -0.0213947 0.0018013 -0.0126061 0.0017664 -0.0507593 0.0017681 0.0000196 40351
82.6 0.2160115 0.0000051 0.2010122 0.0000051 -0.0011513 0.0000052 -0.0312326 0.0000053 0.0084157 0.0017491 -0.0207299 0.0017840 -0.0182648 0.0017596 -0.0431111 0.0017706 0.0020582 0.0017679 -0.0308282 0.0017645 0.0000192 39872
94.4 0.1304829 0.0000052 0.1599180 0.0000052 0.0102773 0.0000052 -0.0439197 0.0000052 -0.0125465 0.0017316 -0.0206975 0.0017963 -0.0040411 0.0017634 -0.0470010 0.0017622 -0.0089315 0.0017692 0.0009732 0.0017602 0.0000187 39459
106.2 0.0683771 0.0000052 0.1149025 0.0000052 0.0180239 0.0000052 -0.0372628 0.0000052 -0.0220605 0.0017483 -0.0379005 0.0017732 0.0038755 0.0017669 -0.0261968 0.0017568 -0.0337534 0.0017571 0.0051250 0.0017657 0.0000184 39038
118.0 0.0272849 0.0000052 0.0722057 0.0000052 0.0149200 0.0000052 -0.0235532 0.0000052 -0.0139199 0.0017560 -0.0502954 0.0017593 -0.0074092 0.0017632 0.0013092 0.0017568 -0.0321244 0.0017564 -0.0164403 0.0017614 0.0000180 38593
129.8 0.0038832 0.0000052 0.0346053 0.0000052 0.0015528 0.0000052 -0.0145444 0.0000052 0.0004925 0.0017567 -0.0449161 0.0017556 -0.0286177 0.0017548 0.0075796 0.0017596 -0.0093185 0.0017597 -0.0171924 0.0017556 0.0000177 38212
141.6 -0.0061087 0.0000052 0.0037970 0.0000052 -0.0129179 0.0000051 -0.0190608 0.0000052 0.0044642 0.0017619 -0.0241372 0.0017484 -0.0388432 0.0017508 -0.0085551 0.0017578 -0.0009124 0.0017560 -0.0061874 0.0017553 0.0000175 37792
153.4 -0.0065594 0.0000051 -0.0188136 0.0000052 -0.0197994 0.0000051 -0.0324252 0.0000052 -0.0051803 0.0017567 -0.0022034 0.0017500 -0.0248754 0.0017549 -0.0181516 0.0017503 -0.0005297 0.0017574 -0.0022869 0.0017494 0.0000172 37371
165.2 -0.0010009 0.0000051 -0.0335534 0.0000052 -0.0167724 0.0000051 -0.0453826 0.0000052 -0.0226977 0.0017476 0.0089888 0.0017540 -0.0072835 0.0017488 -0.0119663 0.0017536 0.0028156 0.0017559 -0.0031082 0.0017468 0.0000170 36983
177.0 0.0073620 0.0000051 -0.0402837 0.0000051 -0.0062724 0.0000051 -0.0515630 0.0000051 -0.0399376 0.0017464 0.0016746 0.0017492 -0.0037399 0.0017500 -0.0019716 0.0017483 0.0071393 0.0017511 0.0027499 0.0017472 0.0000168 36586
188.8 0.0158582 0.0000051 -0.0409735 0.0000051 0.0036469 0.0000051 -0.0473049 0.0000051 -0.0425736 0.0017457 -0.0155699 0.0017448 -0.0018466 0.0017527 0.0026666 0.0017414 0.0020900 0.0017497 0.0124803 0.0017441 0.0000166 36182
200.6 0.0227334 0.0000051 -0.0371576 0.0000051 0.0085334 0.0000051 -0.0337201 0.0000051 -0.0303306 0.0017474 -0.0240984 0.0017399 -0.0041470 0.0017514 0.0006563 0.0017385 -0.0052252 0.0017416 0.0134191 0.0017480 0.0000164 35793
212.4 0.0265865 0.0000051 -0.0313617 0.0000051 0.0060522 0.0000051 -0.0172591 0.0000051 -0.0158474 0.0017447 -0.0203815 0.0017401 -0.0011870 0.0017470 -0.0008468 0.0017389 -0.0032276 0.0017402 0.0103123 0.0017455 0.0000162 35412
User guide
It is necessary to install the NVIDIA CUDA Toolkit to compile the OpenCL code on NVIDIA GPUs.
The directory tests/
contains several examples of package module usage. The docstrings are carefully written and it is recommended to refer to the documentation with the help()
python command.
The installation from PyPI does not allow the modification of the code. To edit the package and contribute to the development use the following commands in your working directory.
pip uninstall lpa-xrd
git clone https://github.com/DunstanBecht/lpa-xrd.git
pip install -e lpa-xrd
cd lpa-xrd
git branch <name_of_your_new_branch>
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