program ms
c
c     makes script for roa differentiation with dalton
      character*80 if,s80,of,af
      character*1 s1
      character*2 s2
      dimension r(3)
c
      write(6,*)'.mol input file (WITH the .mol extension):'
      read(5,'(a)')if
      open(2,file=if)
      do 1 i=1,4
1     read(2,*)
      read(2,20)ng
20    format(1x,i4)
      write(6,*)ng,' groups'
      nat=0
      do 2 i=1,ng 
      read(2,*)z,nt
      nat=nat+nt
      do 2 j=1,nt
2     read(2,*)
c
      write(6,*)nat,' atoms found'
      step=0.005
      write(6,*)'step = 0.005'
      write(6,*)
      write(6,*)'.dal input file (WITHOUT the .dal extension):'
      read(5,'(a)')af
c
      open(4,file='scr')
      open(5,file='DS')
      nii=2*3*nat
      do 3 ii=0,nii
      iat=(ii+5)/6
      iax=(ii-6*(iat-1)+1)/2
      i2=ii-6*(iat-1)-2*(iax-1)
      if(iat.eq.0)iax=0
      if(iat.eq.0)i2=0
      rewind 4
      write(4,40)ii
40    format(i4)
      rewind 4
      read(4,41)of(1:4)
41    format(a4)
      of(5:8)='.mol'
      write(5,50)af(1:40),of(1:4)
      write(6,51)iat,iax,i2,of(1:8)
51    format(3i3,a8)
50    format('dalton ',a40,1x,a4)
      rewind 2
      if(ii.gt.999)open(3,file=of(1:8))
      if(ii.le.999.and.ii.gt.99)open(3,file=of(2:8))
      if(ii.le.99.and.ii.gt.9)open(3,file=of(3:8))
      if(ii.le.9)open(3,file=of(4:8))
      do 4 i=1,5
      read(2,80)s80
80    format(a80)
4     write(3,80)s80
      ia=0
      do 5 i=1,ng 
      read(2,200)z,nt
200   format(f11.1,i4)
      write(3,200)z,nt
      do 5 j=1,nt
      ia=ia+1
      read(2,300)s2,(r(ix),ix=1,3)
300   format(a2,1x,3f20.15)
      if(ia.eq.iat)then
       if(i2.eq.1)r(iax)=r(iax)+step
       if(i2.eq.2)r(iax)=r(iax)-step
      endif
5     write(3,300)s2,(r(ix),ix=1,3)
      close(3)
3     continue
      close(2)
      close(4)
      close(5)
      write(6,*)'You can run the "DS" file now.'
      stop
      end