source: Examples/scripts/shell/full_example.sh @ 3028

Last change on this file since 3028 was 3028, checked in by odonnell, 4 years ago

example scripts

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File size: 902 bytes
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[3028]1#!/usr/bin/env bash
2
3G2() {
4    python $GSASII_DIR/GSASIIscriptable.py "$@"
5}
6
7homedir=`pwd`
8proj_file=${1:-test_cli_create.gpx}
9data_file=${2:-aMnO2-air_T_6x10-01004.chi}
10refinements_file=${3:-$homedir/9016667.cif}
11
12echo Creating file $proj_file with histogram $data_file
13
14# Create the project file test_cli_create.gpx
15# -i = instrument parameters, -d = data file,
16# -p = phase, automatically associated with all histograms
17G2 create $proj_file \
18    -i $homedir/brians_refined_profile.instprm \
19    -d $data_file \
20    -p $homedir/9016667-with-oxygen.cif
21
22# Check it worked - list phases (-p) and histograms (-g)
23echo Listing phases and histograms...
24G2 dump -p -d $proj_file
25
26echo Conducting refinements...
27G2 refine $proj_file $homedir/alpha-mno2-new.json
28echo Done refining
29
30# Export the resulting structure - 0 is for phase #0
31# echo Exporting structure
32# $G2 export $proj_file 0 test_output.cif
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