93 lines
2.9 KiB
Plaintext
93 lines
2.9 KiB
Plaintext
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#!/bin/csh
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#if ( $#argv == 0 || x"$1" == "x-h" ) then
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if ( x"$1" == "x-h" ) then
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cat - <<EOF
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emc2tc by Gautam Ghosh and Axel van de Walle
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Syntax: emc2tc [-h] [-g] [-p prefix]
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Converts Monte Carlo output from emc2 into an input file for the
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Parrot module of Thermocalc.
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-h prints this help.
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-g exports free energies (otherwise exports enthapies)
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-p specifies to prefix for all input and output file (default: data)
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Input files:
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prefix_mc.in : emc2 output file
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prefix_ref.in : file containing reference energies of the 2 elements
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(format: 2 numbers on one line)
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By default, the reference energies are 0 0
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prefix_head.in : contains the thermocalc header to be prepended to the data.
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If nonexistent a skeleton of this file is created and the
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command terminates. This file must be edited before the
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command is to be run a second time, creating the output
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file.
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Output file: prefix_tc.out contains the thermocalc parrot input file.
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EOF
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exit
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endif
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set prefix="data"
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set energy="HMR"
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while ( $#argv != 0 )
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set theopt=`echo $1 | sed 's/=.*//g'`
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switch ($theopt)
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case "-p":
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if ( "x$1" == "x$theopt" ) then
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set prefix="$2"
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shift
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else
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set prefix=`echo $1 | sed 's/^-p.//g'`
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endif
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breaksw
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case "-g":
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set energy="GMR"
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breaksw
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default:
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break
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endsw
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shift
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end
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if ( ! -e ${prefix}_mc.in ) then
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echo Could not open Monte Carlo data file ${prefix}_mc.in
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echo Type emc2tc -h for more help
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exit
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endif
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if ( ! -e ${prefix}_ref.in ) then
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echo 0 0 >! ${prefix}_ref.in
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echo ${prefix}_ref.in file created with 0 as reference energies.
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echo Type emc2tc -h for more help
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endif
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if ( ! -e ${prefix}_head.in ) then
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cat - >! ${prefix}_head.in <<EOF
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\$ Please edit ALL entries enclosed in {} (and remove the {} afterwards!)
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TABLE-HEAD {numeric_data_identifier}
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CREATE_NEW @@,1
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\$ lattice is one of FCC, BCC or HCP
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CHANGE_STATUS PHASE {lattice}=FIX, 1
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SET-REF-STATUS {element_A} {lattice},,,,,,
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SET-REF-STATUS {element_B} {lattice},,,,,,
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SET-CONDITION T={temperature}, P=1E5, X({element_B})=@1
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\$ make sure that you use HMR for enthalpy and GMR for free energies
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EXPERIMENT $energy({lattice})=@2:{percent_error}%
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S-S-V Y({lattice},{element_B})=@1
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TABLE-VALUES
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EOF
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echo File ${prefix}_head.in created. Please edit it before rerunning this command.
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exit
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endif
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cat ${prefix}_head.in >! ${prefix}_tc.out
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if ( "$energy" == "GMR" ) then
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awk '{print ((1+$4)/2), ($5+$2*$4)}' ${prefix}_mc.in | \
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awk 'BEGIN {getline < "'${prefix}_ref.in'"; a=$1; b=$2} {print ($1), (($2-(1-$1)*a-($1*b))*96325)}' >> ${prefix}_tc.out
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else
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awk '{print ((1+$4)/2), ($3+$2*$4)}' ${prefix}_mc.in | \
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awk 'BEGIN {getline < "'${prefix}_ref.in'"; a=$1; b=$2} {print ($1), (($2-(1-$1)*a-($1*b))*96325)}' >> ${prefix}_tc.out
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endif
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echo TABLE-END >> ${prefix}_tc.out
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