platinhom · May 31, 2018 06:20 · platinhom · May 31, 2018
diff --git a/gout2gjf.sh b/gout2gjf.sh
 #!/bin/bash
 #
 # 目的：从高斯输出文件中提取坐标信息生成xyz文件和输入文件
 # 用法： gout2gjf xxxx.out 后面为高斯输出文件名作为参数
 #
 # ChemiAndy, 2014.03.11
 #
  
 # get the prefix of the gaussian output file
 NAME=`echo $1|sed "s/\..*$//"`
  
 # Find CHARGE and MULTIPlicity, get the first value in case more than one result found
 CHARGE=`awk '/Charge =/{print $3}' $1 | awk 'NR==1'`
 MULTIP=`awk '/Charge =/{print $6}' $1 | awk 'NR==1'`
  
 # Find how many atoms by reading the first string of the last line
 NATOM=`grep "NAtoms=" $1 | tail -1 | awk '{print $2}' `
  
 echo "$NATOM in inputfile $1 "
 echo "Charge:   $CHARGE"
 echo "Multiplicity:     $MULTIP"
  
 # Find the block of the coordination, delete extra lines, and
 # Change the element index into their NAMEs, to be improved
 sed '/Standard orientation:/,/Rotational constants/!d' $1 | grep -v -E 'I|C|N|D|R|\-\-\-' | tail -$NATOM | awk '{gsub(17,"Cl",$2); gsub(16,"S",$2); gsub("1","H",$2); gsub(6,"C",$2); gsub(7,"N",$2); gsub(8,"O",$2);  printf "%5s %10.6f %10.6f %10.6f\n", $2, $4, $5, $6}' > $NAME.tmp
  
 # Create xyz file
 cat $NAME.tmp | sed "1i ${NATOM}\n${NAME}" > $NAME.xyz
 echo "$NAME.xyz created."
  
 cat $NAME.tmp | sed -e "1i %chk=${NAME}.chk\n%mem=1024MB\n#MP2\/aug-cc-pvdz\n\n${NAME}\n\n${CHARGE} ${MULTIP}" -e '$a \\n' > $NAME.gjf
 echo "$NAME.gjf created."
  
 # Clean tmp file
 rm $NAME.tmp
 echo "$NAME.tmp deleted."
 echo "End!"
	#!/bin/bash
	#
	# 目的：从高斯输出文件中提取坐标信息生成xyz文件和输入文件
	# 用法： gout2gjf xxxx.out 后面为高斯输出文件名作为参数
	#
	# ChemiAndy, 2014.03.11
	#

	# get the prefix of the gaussian output file
	NAME=`echo $1\|sed "s/\..*$//"`

	# Find CHARGE and MULTIPlicity, get the first value in case more than one result found
	CHARGE=`awk '/Charge =/{print $3}' $1 \| awk 'NR==1'`
	MULTIP=`awk '/Charge =/{print $6}' $1 \| awk 'NR==1'`

	# Find how many atoms by reading the first string of the last line
	NATOM=`grep "NAtoms=" $1 \| tail -1 \| awk '{print $2}' `

	echo "$NATOM in inputfile $1 "
	echo "Charge: $CHARGE"
	echo "Multiplicity: $MULTIP"

	# Find the block of the coordination, delete extra lines, and
	# Change the element index into their NAMEs, to be improved
	sed '/Standard orientation:/,/Rotational constants/!d' $1 \| grep -v -E 'I\|C\|N\|D\|R\|\-\-\-' \| tail -$NATOM \| awk '{gsub(17,"Cl",$2); gsub(16,"S",$2); gsub("1","H",$2); gsub(6,"C",$2); gsub(7,"N",$2); gsub(8,"O",$2); printf "%5s %10.6f %10.6f %10.6f\n", $2, $4, $5, $6}' > $NAME.tmp

	# Create xyz file
	cat $NAME.tmp \| sed "1i ${NATOM}\n${NAME}" > $NAME.xyz
	echo "$NAME.xyz created."

	cat $NAME.tmp \| sed -e "1i %chk=${NAME}.chk\n%mem=1024MB\n#MP2\/aug-cc-pvdz\n\n${NAME}\n\n${CHARGE} ${MULTIP}" -e '$a \\n' > $NAME.gjf
	echo "$NAME.gjf created."

	# Clean tmp file
	rm $NAME.tmp
	echo "$NAME.tmp deleted."
	echo "End!"