#! /bin/tcsh -f # C shell script for running lmin # to be run from the directory lattice set ARCH = AIX set RUN = /users/galholk/adaml/lmin/run set CURDIR = `pwd` echo "current directory" ${CURDIR} set echo set mol=$1 set nonb = ~/MonteCarlos/Source/lat if (${#mol} == 0) then echo -n "choose a crystal - " exit endif foreach v (coord lattice) if (! -e ${mol}.${v}) then echo "file ${mol}.${v} not found - start over" exit endif end set prg=$2 if (${#prg} == 0) then echo -n "specify a program - " exit endif switch ($prg) case 'c': if (! -e ${mol}.input) then echo "file ${mol}.input not found - start over" exit endif breaksw case 'e': if (! -e ${mol}.input) then set nonb = latSS echo "file ${mol}.input not found - start over" exit endif breaksw case 'p': if (! -e ${mol}.input) then echo "file ${mol}.input not found - start over" exit endif breaksw default: echo "try again - " exit endsw /bin/cp ${mol}.coord ${mol}.lattice ${RUN} /bin/cp ${nonb}.data ${RUN}/lat.data if (-e ${mol}.input) /bin/cp ${mol}.input ${RUN} cd ${RUN} ln -s $mol.xyz fort.7 ln -s ${mol}_ini.cry fort.17 ln -s ${mol}_fin.cry fort.18 ln -s lat.data fort.8 ln -s $mol.out fort.10 ln -s $mol.input fort.11 ln -s $mol.lattice fort.12 ln -s $mol.coord fort.15 ln -s $mol.sumsl fort.16 ls -l fort* ls -s $nonb.data lmin{$prg}${ARCH}