source/unres/src_MD/old_F/int_to_cart.f.org

   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      &     +gloc(nres-2,icg)*dtheta(j,1,3)
  32         if(itype(2).ne.10) then
  33           gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
  34      &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
  35         endif
  36         if(itype(3).ne.10) then
  37           gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
  38      &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
  39         endif
  40         if(nres.gt.4) then
  41           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
  42         endif
  43        enddo
  44 c  If there are only five residues
  45        if(nres.eq.5) then
  46          do j=1,3
  47            gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
  48      &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
  49      &     dtheta(j,1,5)
  50          if(itype(3).ne.10) then
  51            gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
  52      &     dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
  53          endif
  54          if(itype(4).ne.10) then
  55            gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
  56      &     dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
  57          endif
  58         enddo
  59        endif
  60 c    If there are more than five residues
  61       if(nres.gt.5) then
  62         do i=3,nres-3
  63          do j=1,3
  64           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
  65      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
  66      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
  67      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
  68           if(itype(i).ne.10) then
  69            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
  70      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
  71           endif
  72           if(itype(i+1).ne.10) then
  73            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
  74      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
  75           endif
  76          enddo
  77         enddo
  78       endif
  79 c  Setting dE/ddnres-2
  80       if(nres.gt.5) then
  81          do j=1,3
  82            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
  83      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
  84      &     +gloc(2*nres-6,icg)*
  85      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
  86           if(itype(nres-2).ne.10) then
  87               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
  88      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
  89      &        domega(j,2,nres-2)
  90           endif
  91           if(itype(nres-1).ne.10) then
  92              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
  93      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
  94      &       domega(j,1,nres-1)
  95           endif
  96          enddo
  97       endif
  98 c  Settind dE/ddnres-1
  99        do j=1,3
 100         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
 101      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
 102         if(itype(nres-1).ne.10) then
 103           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
 104      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 105      &    domega(j,2,nres-1)
 106         endif
 107         enddo
 108 c   The side-chain vector derivatives
 109         do i=2,nres-1
 110          if(itype(i).ne.10) then
 111             do j=1,3
 112               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
 113      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
 114             enddo
 115          endif
 116        enddo
 117       return
 118       end
 119
 120