source/cluster/wham/src/int_from_cart1.f

   1       subroutine int_from_cart1(lprn)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'sizesclu.dat'
   5       include 'COMMON.IOUNITS'
   6       include 'COMMON.VAR'
   7       include 'COMMON.CHAIN'
   8       include 'COMMON.GEO'
   9       include 'COMMON.INTERACT'
  10       include 'COMMON.LOCAL'
  11       include 'COMMON.NAMES'
  12       logical lprn
  13       if (lprn) write (iout,'(/a)') 'Recalculated internal coordinates'
  14       vbld(nres+1)=0.0d0
  15       vbld(2*nres)=0.0d0
  16       vbld_inv(nres+1)=0.0d0
  17       vbld_inv(2*nres)=0.0d0
  18       do i=2,nres
  19         dnorm1=dist(i-1,i)
  20         dnorm2=dist(i,i+1)
  21         do j=1,3
  22           c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
  23      &     +(c(j,i+1)-c(j,i))/dnorm2)
  24         enddo
  25         be=0.0D0
  26         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
  27         omeg(i)=beta(nres+i,i,maxres2,i+1)
  28         theta(i+1)=alpha(i-1,i,i+1)
  29         alph(i)=alpha(nres+i,i,maxres2)
  30         vbld(i)=dist(i-1,i)
  31         vbld_inv(i)=1.0d0/vbld(i)
  32         vbld(nres+i)=dist(nres+i,i)
  33         if (itype(i).ne.10) then
  34           vbld_inv(nres+i)=1.0d0/vbld(nres+i)
  35         else
  36           vbld_inv(nres+i)=0.0d0
  37         endif
  38       enddo
  39       do i=1,nres-1
  40         do j=1,3
  41           dc(j,i)=c(j,i+1)-c(j,i)
  42           dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
  43         enddo
  44       enddo
  45       do i=1,nres
  46         do j=1,3
  47           dc(j,i+nres)=c(j,i+nres)-c(j,i)
  48           dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
  49         enddo
  50       enddo
  51       if (lprn) then
  52       do i=2,nres
  53        write (iout,1212) restyp(itype(i)),i,vbld(i),
  54      &rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),
  55      &rad2deg*alph(i),rad2deg*omeg(i)
  56       enddo
  57       endif
  58  1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
  59       return
  60       end