guess_lattice_parameters 実行例
help出力 guess_lattice_parameters.py --help
usage: guess_lattice_parameters.py [-h]
[--mode {search,guess,all,compare,calc}]
[--method {combinatorial,grid,both}]
[--crystal-system CRYSTAL_SYSTEM]
[--peak-file PEAK_FILE]
[--guess-file GUESS_FILE]
[--output-file OUTPUT_FILE]
[--plot-file PLOT_FILE]
[--candidate-rank CANDIDATE_RANK]
[--wavelength WAVELENGTH] [--a A] [--b B]
[--c C] [--alpha ALPHA] [--beta BETA]
[--gamma GAMMA] [--xmin XMIN] [--xmax XMAX]
[--threshold THRESHOLD] [--nsmooth NSMOOTH]
[--norder NORDER]
[--ydiff1-threshold YDIFF1_THRESHOLD]
[--fwhm-min-deg FWHM_MIN_DEG]
[--fwhm-max-deg FWHM_MAX_DEG]
[--npeak NPEAK] [--hmax HMAX]
[--lattice-max LATTICE_MAX]
[--lattice-max-factor LATTICE_MAX_FACTOR]
[--tolerance-deg TOLERANCE_DEG]
[--penalty-unassigned PENALTY_UNASSIGNED]
[--keep KEEP] [--grid-refine GRID_REFINE]
[--grid-margin GRID_MARGIN]
[--grid-seed-top GRID_SEED_TOP]
[--amin AMIN] [--amax AMAX] [--astep ASTEP]
[--bmin BMIN] [--bmax BMAX] [--bstep BSTEP]
[--cmin CMIN] [--cmax CMAX] [--cstep CSTEP]
[--lsq-script LSQ_SCRIPT] [--show {0,1}]
[--save {0,1}]
[--plot-theory {near,matched,all,none}]
[--plot-near-deg PLOT_NEAR_DEG] [--no-show]
arg1 [arg2]
Peak search and lattice-parameter guessing for powder XRD
positional arguments:
arg1 input data file, peak-information file, or guess
workbook. Legacy usage 'search infile' is also
accepted.
arg2 input file for legacy positional mode, e.g. 'search
sample.TXT'
options:
-h, --help show this help message and exit
--mode {search,guess,all,compare,calc}
search: peak search only; guess: guess lattice
constants from peak file; all: search + guess
(default); compare: compare a ranked candidate with
observed peaks; calc: compare user-specified lattice
constants
--method {combinatorial,grid,both}
lattice-parameter guessing method. combinatorial: fast
hkl-combination search; grid: grid search using
explicit ranges or combinatorial seeds; both: merge
both results.
--crystal-system CRYSTAL_SYSTEM, --system CRYSTAL_SYSTEM
crystal system to test. Use auto/all, cubic,
tetragonal, hexagonal, orthorhombic, or comma-
separated values. Default: auto
--peak-file PEAK_FILE
peak-information Excel/CSV file path
--guess-file GUESS_FILE
guess workbook used by --mode compare
--output-file OUTPUT_FILE
output workbook for guess/all/compare results
--plot-file PLOT_FILE
output graph path
--candidate-rank CANDIDATE_RANK
candidate rank used by --mode compare
--wavelength WAVELENGTH
X-ray wavelength in Angstrom. Default: Cu Kα1 =
1.54056
--a A, --lattice-a A explicit lattice constant a in Angstrom
--b B, --lattice-b B explicit lattice constant b in Angstrom
--c C, --lattice-c C explicit lattice constant c in Angstrom
--alpha ALPHA explicit alpha angle in degrees; currently stored in
output
--beta BETA explicit beta angle in degrees; currently stored in
output
--gamma GAMMA explicit gamma angle in degrees; currently stored in
output
--xmin XMIN
--xmax XMAX
--threshold THRESHOLD
--nsmooth NSMOOTH
--norder NORDER
--ydiff1-threshold YDIFF1_THRESHOLD
--fwhm-min-deg FWHM_MIN_DEG
--fwhm-max-deg FWHM_MAX_DEG
--npeak NPEAK
--hmax HMAX
--lattice-max LATTICE_MAX, --max-lattice LATTICE_MAX
upper limit for guessed lattice constants in Angstrom.
Default: d(minimum observed non-Ka2 2theta) x
--lattice-max-factor. Set <=0 to disable the limit.
--lattice-max-factor LATTICE_MAX_FACTOR
factor multiplied by d(minimum observed 2theta) when
--lattice-max is omitted. Default: 1.2
--tolerance-deg TOLERANCE_DEG
2theta assignment tolerance for grid/compare
--penalty-unassigned PENALTY_UNASSIGNED
--keep KEEP number of grid candidates kept internally
--grid-refine GRID_REFINE
assignment/refit iterations for grid search
--grid-margin GRID_MARGIN
relative margin around combinatorial seed for grid
search
--grid-seed-top GRID_SEED_TOP
number of combinatorial seeds per system used for
local grid search
--amin AMIN
--amax AMAX
--astep ASTEP
--bmin BMIN
--bmax BMAX
--bstep BSTEP
--cmin CMIN
--cmax CMAX
--cstep CSTEP
--lsq-script LSQ_SCRIPT
--show {0,1} show Matplotlib graph window
--save {0,1}, --save-plot {0,1}
save graph image
--plot-theory {near,matched,all,none}
which calculated theoretical lines to draw in
compare/calc plots. near draws only lines assigned to
observed peaks within --plot-near-deg; all can be very
dense for large unit cells. Default: near
--plot-near-deg PLOT_NEAR_DEG
2theta window used by --plot-theory near
--no-show legacy option; equivalent to --show 0
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