#!/bin/csh
# remlp:merges charges of pairs of lone pairs with their sulfur atoms
#        assumes LP occur with SG or SD atoms ONLY
#        accepts pdbq or mol2 format....
#        appends "-lp" to original file name
#        doesn't work if x,y or z coord is the same as the charge
#        (rh 11/94)
#
gawk ' $2 ~ /SG/{\
sub(/ 0.82[47]/,"-0.135")\
print\
}\
$3 ~ /SG/{\
sub(/ 0.82[47]/,"-0.135")\
print\
}\
$2 ~ /SD/{\
sub(/ 0.737/,"-0.025")\
print\
}\
$3 ~ /SD/{\
sub(/ 0.737/,"-0.025")\
print\
}\
$2 !~ /SG/ && $3 !~ /SG/ && $2 !~ /SD/ && $3 !~ /SD/ && $2 !~ /L[PGD]/ && $3 !~ /L[PGD]/{\
print\
}' $*