Diff of /trunk/scripts/tsscds.sh

Parent Directory | Revision Log | Patch

	revision 298, Wed Dec 12 20:54:32 2018 UTC	revision 299, Wed Dec 12 20:54:58 2018 UTC
#	Line 40	Line 40
40	###EMN	###EMN
41	molecule=` awk '{if($1=="molecule") print $2}'  $inputfile `	molecule=` awk '{if($1=="molecule") print $2}'  $inputfile `
42	charge=`awk 'BEGIN{ch=0};{if($1=="charge") ch=$2};END{print ch}' $inputfile `	charge=`awk 'BEGIN{ch=0};{if($1=="charge") ch=$2};END{print ch}' $inputfile `
43		multiple_minima=`awk 'BEGIN{mm=1};{if($1=="multiple_minima" && $2=="yes") mm=1};{if($1=="multiple_minima" && $2=="no") mm=0};END{print mm}' $inputfile `
44	sampling=` awk '{if($1=="sampling") {if($2=="microcanonical") print "1";if($2=="canonical") print "2";if($2=="association") print "3";if($2=="external") print "4"}}'  $inputfile `	sampling=` awk '{if($1=="sampling") {if($2=="microcanonical") print "1";if($2=="canonical") print "2";if($2=="association") print "3";if($2=="external") print "4"}}'  $inputfile `
45
46	echo "+++General Section+++"	echo "+++General Section+++"
#	Line 72	Line 73
73	#      min0=$(awk 'BEGIN{min0=0};{if($1=="min0") print $2};END{print min0}' $inputfile)	#      min0=$(awk 'BEGIN{min0=0};{if($1=="min0") print $2};END{print min0}' $inputfile)
74	##sel_mol.sh will choose a minimum from either tsdirll or tsdirhl to perform itsscds	##sel_mol.sh will choose a minimum from either tsdirll or tsdirhl to perform itsscds
75	#      sel_mol.sh $inputfile $min0	#      sel_mol.sh $inputfile $min0
76	sel_mol.sh $inputfile	sel_mol.sh $inputfile $multiple_minima
77	fi	fi
78	##	##
79	fi	fi

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Legend: Removed from v.298   changed lines   Added in v.299

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