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) goto 18
  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   18   continue
 122        if (nres.lt.2) return
 123        if ((nres.lt.3).and.(itype(1).eq.10)) return
 124        if (itype(1).ne.10) then
 125         do j=1,3
 126 cc Derviative was calculated for oposite vector of side chain therefore
 127 c there is "-" sign before gloc_sc
 128          gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
 129      &     dtauangle(j,1,1,3)
 130          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
 131      &     dtauangle(j,1,2,3)
 132           if (itype(2).ne.10) then
 133          gxcart(j,1)= gxcart(j,1)
 134      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 135          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
 136             dtauangle(j,3,2,3)
 137           endif
 138        enddo
 139        endif
 140          if (nres.ge.3).and.(itype(3).ne.10) then
 141          do j=1,3
 142          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
 143          enddo
 144          endif
 145 c   As potetnial DO NOT depend on omicron anlge their derivative is
 146 c   ommited
 147 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
 148
 149 c     Calculating the remainder of dE/ddc2
 150        do j=1,3
 151          if(itype(2).ne.10) then
 152            if (itype(1).ne.10) gxcart=(j,2)=gxcart(j,2)+
 153      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
 154           if ((itype(3).ne.10).and.(nres.ge.3)) then
 155            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 156 cc                  the   - above is due to different vector direction
 157            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
 158           endif
 159           if (nres.gt.3) then
 160            gxcart(j,2)=gxcart(j,2)-gloc_sc(2,1,icg)*dtauangle(j,1,1,4)
 161 cc                  the   - above is due to different vector direction
 162            gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,1,2,4)
 163           endif
 164          endif
 165          if (itype(1).ne.10) then
 166           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 167          endif
 168          if ((itype(3).ne.10).and(nres.ge.3)) then
 169           gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
 170          endif
 171 c    If there are more than five residues
 172       if(nres.ge.5) then
 173         do i=3,nres-2
 174          do j=1,3
 175           if (itype(i).ne.10) then
 176           gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
 177      &    *dtauangle(j,2,3,i+1)
 178      &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1i+2)
 179           gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)*
 180      &    *dtauangle(j,1,2,i+2)
 181           if (itype(i-1).ne.10) then
 182            gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
 183      &*dtauangle(j,3,3,i+1)
 184           endif
 185           if (itype(i+1).ne.10) then
 186            gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
 187      &*dtauangle(j,3,1,i+2)
 188            gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
 189      &*dtauangle(j,3,2,i+2)
 190           endif
 191           endif
 192           if (itype(i-1).ne.10) then
 193            gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
 194      &     dtauangle(j,1,3,i+1)
 195           endif
 196           if (itype(i+1).ne.10) then
 197            gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
 198      &     dtauangle(j,2,2,i+2)
 199           endif
 200           if (itype(i+2).ne.10) then
 201            gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
 202      &     dtauangle(j,2,1,i+3)
 203           endif
 204          enddo
 205         enddo
 206       endif
 207 c  Setting dE/ddnres-1
 208       if(nres.ge.4) then
 209          do j=1,3
 210          if (itype(nres-1).ne.10) then
 211          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
 212      &    *dtauangle(j,2,3,nres)
 213          if (itype(nres-2).ne.10) then
 214         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
 215      &    *dtauangle(j,3,3,nres)
 216           endif
 217          if (itype(nres).ne.10) then
 218         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
 219      &    *dtauangle(j,3,1,nres+1)
 220         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
 221      &    *dtauangle(j,3,2,nres+1)
 222           endif
 223          endif
 224          if (itype(nres-2).ne.10) then
 225             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-3,icg)*
 226      &   *dtauangle(j,2,3,nres)
 227          endif
 228           if (itype(nres).ne.10) then
 229             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
 230           *dtauangle(j,2,2,nres+1)
 231            endif
 232          enddo
 233       endif
 234 c  Settind dE/ddnres
 235        if (nres.ge.3).and(itype(nres).ne.10)then
 236        do j=1,3
 237         gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
 238      & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
 239      & *dtauangle(j,2,3,nres+1)
 240         enddo
 241 c   The side-chain vector derivatives
 242       return
 243       end
 244
 245