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         if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
  28         if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
  29         if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
  30         omeg(i)=beta(nres+i,i,maxres2,i+1)
  31         theta(i+1)=alpha(i-1,i,i+1)
  32         alph(i)=alpha(nres+i,i,maxres2)
  33         vbld(i)=dist(i-1,i)
  34         vbld_inv(i)=1.0d0/vbld(i)
  35         vbld(nres+i)=dist(nres+i,i)
  36         if (itype(i).ne.10) then
  37           vbld_inv(nres+i)=1.0d0/vbld(nres+i)
  38         else
  39           vbld_inv(nres+i)=0.0d0
  40         endif
  41       enddo
  42       do i=1,nres-1
  43         do j=1,3
  44           dc(j,i)=c(j,i+1)-c(j,i)
  45           dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
  46         enddo
  47       enddo
  48       do i=1,nres
  49         do j=1,3
  50           dc(j,i+nres)=c(j,i+nres)-c(j,i)
  51           dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
  52         enddo
  53       enddo
  54       if (lprn) then
  55       do i=2,nres
  56        write (iout,1212) restyp(itype(i)),i,vbld(i),
  57      &rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),
  58      &rad2deg*alph(i),rad2deg*omeg(i)
  59       enddo
  60       endif
  61  1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
  62       return
  63       end