source/unres/src_CSA/int_to_cart.f

   1        subroutine int_to_cart
   2 c--------------------------------------------------------------
   3 c  This subroutine converts the energy derivatives from internal
   4 c  coordinates to cartesian coordinates
   5 c-------------------------------------------------------------
   6       implicit real*8 (a-h,o-z)
   7       include 'DIMENSIONS'
   8       include 'COMMON.VAR'
   9       include 'COMMON.CHAIN'
  10       include 'COMMON.DERIV'
  11       include 'COMMON.GEO'
  12       include 'COMMON.LOCAL'
  13       include 'COMMON.INTERACT'
  14       include 'COMMON.MD_'
  15       include 'COMMON.IOUNITS'
  16
  17 c   calculating dE/ddc1
  18        if (nres.lt.3) return
  19        do j=1,3
  20          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
  21      &     +gloc(nres-2,icg)*dtheta(j,1,3)
  22          if(itype(2).ne.10) then
  23           gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
  24      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
  25         endif
  26        enddo
  27 c     Calculating the remainder of dE/ddc2
  28        do j=1,3
  29          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
  30      &   gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
  31         if(itype(2).ne.10) then
  32           gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
  33      &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
  34         endif
  35         if(itype(3).ne.10) then
  36           gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
  37      &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
  38         endif
  39         if(nres.gt.4) then
  40           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
  41         endif
  42        enddo
  43 c  If there are only five residues
  44        if(nres.eq.5) then
  45          do j=1,3
  46            gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
  47      &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
  48      &     dtheta(j,1,5)
  49          if(itype(3).ne.10) then
  50            gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
  51      &     dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
  52          endif
  53          if(itype(4).ne.10) then
  54            gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
  55      &     dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
  56          endif
  57         enddo
  58        endif
  59 c    If there are more than five residues
  60       if(nres.gt.5) then
  61         do i=3,nres-3
  62          do j=1,3
  63           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
  64      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
  65      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
  66      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
  67           if(itype(i).ne.10) then
  68            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
  69      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
  70           endif
  71           if(itype(i+1).ne.10) then
  72            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
  73      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
  74           endif
  75          enddo
  76         enddo
  77       endif
  78 c  Setting dE/ddnres-2
  79       if(nres.gt.5) then
  80          do j=1,3
  81            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
  82      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
  83      &     +gloc(2*nres-6,icg)*
  84      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
  85           if(itype(nres-2).ne.10) then
  86               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
  87      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
  88      &        domega(j,2,nres-2)
  89           endif
  90           if(itype(nres-1).ne.10) then
  91              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
  92      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
  93      &       domega(j,1,nres-1)
  94           endif
  95          enddo
  96       endif
  97 c  Settind dE/ddnres-1
  98        do j=1,3
  99         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
 100      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
 101         if(itype(nres-1).ne.10) then
 102           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
 103      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 104      &    domega(j,2,nres-1)
 105         endif
 106         enddo
 107 c   The side-chain vector derivatives
 108         do i=2,nres-1
 109          if(itype(i).ne.10) then
 110             do j=1,3
 111               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
 112      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
 113             enddo
 114          endif
 115        enddo
 116       return
 117       end
 118
 119