#!/bin/sh

# To increase maximum allowed connections
perl -i -pe 's/(#define\s+MXCON)\s+(\d+)/$1 15/' xwin.c
perl -i -pe 's/(mxcon=)(\d+)/${1}15/' *.f

# Показывать многозначные заряды
perl -0777 -i -wpe "\$a=q/
      elseif (iqon.eq.3) then

         if (ipost.eq.1) then
            write(str,'(a2,a1,f7.4)') elemnt(ianz),' ',qat
         endif
         nstr = 10

      elseif (iqon.eq.4) then
/; \$b = q/
      elseif (iqon.eq.3) then

         if (qat.gt.-10.and.qat.lt.100) then
            write(str,'(a2,a1,f7.4)') elemnt(ianz),' ',qat
         elseif (qat.gt.-100.and.qat.lt.1000) then
            write(str,'(a2,a1,f7.3)') elemnt(ianz),' ',qat
         else
            write(str,'(a2,a1,f7.2)') elemnt(ianz),' ',qat
         endif
         nstr = 10

      elseif (iqon.eq.4) then
/; s/\\Q\$a/\$b/ || warn \"Can't replace in plmol.f!\\n\";" plmol.f


# Adapted by Joao Lins, Instituto de Quimica da U.F.R.J.
#
# For really large computations, you can ultimately try:
# 1,\$s/numprm=400/numprm=1600/
#
# For more grid points try (For Gaussian and Vasp cube files)
# 1,\$s/mx3d=61/mx3d=122/
#
# To increase maximum allowed connections (In xwin.c change #define MXCON 6)
# 1,\$s/mxcon=6/mxcon=10/
#
# To increase maximum number of atoms for the Z-matrix (For converting
# proteins to Z-matrix) (Also change in xwin.c: #define MAXAT 1000)
# 1,\$s/maxat=1000/maxat=20000/
#
# 1,\$s/maxorb=256/maxorb=1024/
#
# IMPORTANT: molden3.6 has dynamic memory alloaction for the maxorb stuff
#            and for the protein Z-Matrix (the latter not for z-mat reading)
#            So the maxorb and maxat paramters should in general not be
#            tempered with
#
#cat <<EOF > /tmp/sed.tmp
#1,\$s/MAXPNT=1000/MAXPNT=2000/
#1,\$s/mxcon=10/mxcon=15/
#EOF
##
#for file in *.f 
#do
#   echo Operating on $file
#   mv $file ${file}.org
#   sed -f /tmp/sed.tmp ${file}.org > $file
#done
#rm -f /tmp/sed.tmp