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