Diff of /branches/vdw/scripts/sel_mol.sh

Parent Directory | Revision Log | Patch

	revision 299, Wed Dec 12 20:54:58 2018 UTC	revision 300, Wed Dec 12 20:55:18 2018 UTC
#	Line 6	Line 6
6	seed=$(basename $PWD | awk '/batch/{print $0}' | sed 's@batch@@' | awk '{print $1+100}')	seed=$(basename $PWD | awk '/batch/{print $0}' | sed 's@batch@@' | awk '{print $1+100}')
7	###EMN	###EMN
8	inputfile=$1	inputfile=$1
9		mm=$2
10	rate=` awk '/Rate/{if ($2=="canonical") print "0";if($2=="microcanonical") print "1" }' $inputfile `	rate=` awk '/Rate/{if ($2=="canonical") print "0";if($2=="microcanonical") print "1" }' $inputfile `
11	energy=` awk 'BEGIN{e=0};/EKMC/{e=$2};END{print e}'  $inputfile `	energy=` awk 'BEGIN{e=0};/EKMC/{e=$2};END{print e}'  $inputfile `
12	en=`awk 'BEGIN{if('$rate'==0) en=100;if('$rate'==1) en='$energy'};{if($1=="MaxEn") en=$2};END{print en}' $inputfile `	en=`awk 'BEGIN{if('$rate'==0) en=100;if('$rate'==1) en='$energy'};{if($1=="MaxEn") en=$2};END{print en}' $inputfile `
#	Line 59	Line 60
60	#   sqlite3 $mindirhl/minshl.db "select geom from minshl where name='$names'"	#   sqlite3 $mindirhl/minshl.db "select geom from minshl where name='$names'"
61	#   awk '{if(NR==1) print $0"\n"};{if(NF==4) print $0}' $mindirhl/MIN$selm"_"*.rxyz > $molecule.xyz	#   awk '{if(NR==1) print $0"\n"};{if(NF==4) print $0}' $mindirhl/MIN$selm"_"*.rxyz > $molecule.xyz
62	#elif [ -f $minfilell ] && [ -f $kmcfilell ]; then	#elif [ -f $minfilell ] && [ -f $kmcfilell ]; then
63	if [ -f $minfilell ] && [ -f $kmcfilell ]; then	if [ -f $minfilell ] && [ -f $kmcfilell ] && [ $mm -eq 1 ]; then
64	echo "itsscds with minima from tsdirll"	echo "itsscds with minima from tsdirll"
65	#   if [ $2 -gt 0 ]; then	#   if [ $2 -gt 0 ]; then
66	#      minn=$2	#      minn=$2

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Legend: Removed from v.299   changed lines   Added in v.300

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