source/wham/src/int_from_cart.f

   1       subroutine int_from_cart1(lprn)
   2       implicit none
   3       include 'DIMENSIONS'
   4       include 'DIMENSIONS.ZSCOPT'
   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       integer i,j
  13       double precision dist,alpha,beta,dnorm1,dnorm2,be
  14       logical lprn
  15       if (lprn) write (iout,'(/a)') 'Recalculated internal coordinates'
  16       vbld(nres+1)=0.0d0
  17       vbld(2*nres)=0.0d0
  18       vbld_inv(nres+1)=0.0d0
  19       vbld_inv(2*nres)=0.0d0
  20       do i=2,nres
  21         dnorm1=dist(i-1,i)
  22         dnorm2=dist(i,i+1)
  23         do j=1,3
  24           c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
  25      &     +(c(j,i+1)-c(j,i))/dnorm2)
  26         enddo
  27         be=0.0D0
  28         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
  29         if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
  30         if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
  31         if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
  32
  33         omeg(i)=beta(nres+i,i,maxres2,i+1)
  34         theta(i+1)=alpha(i-1,i,i+1)
  35         alph(i)=alpha(nres+i,i,maxres2)
  36         vbld(i)=dist(i-1,i)
  37         vbld_inv(i)=1.0d0/vbld(i)
  38         vbld(nres+i)=dist(nres+i,i)
  39         if (itype(i).ne.10) then
  40           vbld_inv(nres+i)=1.0d0/vbld(nres+i)
  41         else
  42           vbld_inv(nres+i)=0.0d0
  43         endif
  44       enddo
  45       do i=1,nres-1
  46         do j=1,3
  47           dc(j,i)=c(j,i+1)-c(j,i)
  48           dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
  49         enddo
  50       enddo
  51       do i=1,nres
  52         do j=1,3
  53           dc(j,i+nres)=c(j,i+nres)-c(j,i)
  54           dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
  55         enddo
  56       enddo
  57       if (lprn) then
  58       do i=2,nres
  59        write (iout,1212) restyp(itype(i)),i,vbld(i),
  60      &rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),
  61      &rad2deg*alph(i),rad2deg*omeg(i)
  62       enddo
  63       endif
  64  1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
  65       return
  66       end