source/unres/src_MD/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 c----------------------------------------------------------------------
 117 C INTERTYP=1 SC...Ca...Ca...Ca
 118 C INTERTYP=2 Ca...Ca...Ca...SC
 119 C INTERTYP=3 SC...Ca...Ca...SC
 120 c   calculating dE/ddc1
 121        if (nres.lt.2) return
 122        if ((nres.lt.3).and.(itype(1).eq.1)) return
 123        if (itype(1).ne.10) then
 124         do j=1,3
 125 cc Derviative was calculated for oposite vector of side chain therefore
 126 c there is "-" sign before gloc_sc
 127          gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
 128      &     dtauangle(j,1,1,3)
 129          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
 130      &     dtauangle(j,1,2,3)
 131           if (itype(2).ne.10) then
 132          gxcart(j,1)= gxcart(j,1)
 133      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 134          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
 135             dtauangle(j,3,2,3)
 136           endif
 137 c   As potetnial DO NOT depend on omicron anlge their derivative is
 138 c   ommited
 139 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
 140         enddo
 141        endif
 142        if (itype(3).ne.10) then
 143        do j=1,3
 144        gcart(j,1)=gcart(j,1)+
 145      & gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
 146        enddo
 147 c     Calculating the remainder of dE/ddc2
 148        do j=1,3
 149          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
 150      &   gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
 151         if(itype(2).ne.10) then
 152           gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
 153      &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
 154         endif
 155         if(itype(3).ne.10) then
 156           gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
 157      &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
 158         endif
 159         if(nres.gt.4) then
 160           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
 161         endif
 162        enddo
 163 c  If there are only five residues
 164        if(nres.eq.5) then
 165          do j=1,3
 166            gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
 167      &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
 168      &     dtheta(j,1,5)
 169          if(itype(3).ne.10) then
 170            gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
 171      &     dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
 172          endif
 173          if(itype(4).ne.10) then
 174            gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
 175      &     dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
 176          endif
 177         enddo
 178        endif
 179 c    If there are more than five residues
 180       if(nres.gt.5) then
 181         do i=3,nres-3
 182          do j=1,3
 183           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
 184      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
 185      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
 186      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
 187           if(itype(i).ne.10) then
 188            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
 189      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
 190           endif
 191           if(itype(i+1).ne.10) then
 192            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
 193      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
 194           endif
 195          enddo
 196         enddo
 197       endif
 198 c  Setting dE/ddnres-2
 199       if(nres.gt.5) then
 200          do j=1,3
 201            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
 202      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
 203      &     +gloc(2*nres-6,icg)*
 204      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
 205           if(itype(nres-2).ne.10) then
 206               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
 207      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
 208      &        domega(j,2,nres-2)
 209           endif
 210           if(itype(nres-1).ne.10) then
 211              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
 212      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 213      &       domega(j,1,nres-1)
 214           endif
 215          enddo
 216       endif
 217 c  Settind dE/ddnres-1
 218        do j=1,3
 219         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
 220      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
 221         if(itype(nres-1).ne.10) then
 222           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
 223      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 224      &    domega(j,2,nres-1)
 225         endif
 226         enddo
 227 c   The side-chain vector derivatives
 228         do i=2,nres-1
 229          if(itype(i).ne.10) then
 230             do j=1,3
 231               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
 232      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
 233             enddo
 234          endif
 235        enddo
 236       return
 237       end
 238
 239