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       include 'COMMON.SCCOR'
  17 c   calculating dE/ddc1
  18        if (nres.lt.3) goto 18
  19 c       do i=1,nres
  20 c c       do intertyp=1,3
  21 c          write (iout,*) "przed tosyjnymi",i,intertyp,gcart(intertyp,i)
  22 c     &,gloc_sc(1,i,icg),gloc(i,icg)
  23 c          enddo
  24 c       enddo
  25        do j=1,3
  26          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
  27      &     +gloc(nres-2,icg)*dtheta(j,1,3)
  28          if(itype(2).ne.10) then
  29           gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
  30      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
  31         endif
  32        enddo
  33 c     Calculating the remainder of dE/ddc2
  34        do j=1,3
  35          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
  36      &   gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
  37         if(itype(2).ne.10) then
  38           gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
  39      &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
  40         endif
  41         if(itype(3).ne.10) then
  42           gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
  43      &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
  44         endif
  45         if(nres.gt.4) then
  46           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
  47         endif
  48        enddo
  49 c  If there are only five residues
  50        if(nres.eq.5) then
  51          do j=1,3
  52            gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
  53      &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
  54      &     dtheta(j,1,5)
  55          if(itype(3).ne.10) then
  56            gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
  57      &     dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
  58          endif
  59          if(itype(4).ne.10) then
  60            gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
  61      &     dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
  62          endif
  63         enddo
  64        endif
  65 c    If there are more than five residues
  66       if(nres.gt.5) then
  67         do i=3,nres-3
  68          do j=1,3
  69           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
  70      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
  71      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
  72      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
  73           if(itype(i).ne.10) then
  74            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
  75      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
  76           endif
  77           if(itype(i+1).ne.10) then
  78            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
  79      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
  80           endif
  81          enddo
  82         enddo
  83       endif
  84 c  Setting dE/ddnres-2
  85       if(nres.gt.5) then
  86          do j=1,3
  87            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
  88      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
  89      &     +gloc(2*nres-6,icg)*
  90      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
  91           if(itype(nres-2).ne.10) then
  92               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
  93      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
  94      &        domega(j,2,nres-2)
  95           endif
  96           if(itype(nres-1).ne.10) then
  97              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
  98      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
  99      &       domega(j,1,nres-1)
 100           endif
 101          enddo
 102       endif
 103 c  Settind dE/ddnres-1
 104        do j=1,3
 105         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
 106      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
 107         if(itype(nres-1).ne.10) then
 108           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
 109      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 110      &    domega(j,2,nres-1)
 111         endif
 112         enddo
 113 c   The side-chain vector derivatives
 114         do i=2,nres-1
 115          if(itype(i).ne.10) then
 116             do j=1,3
 117               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
 118      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
 119             enddo
 120          endif
 121        enddo
 122 c----------------------------------------------------------------------
 123 C INTERTYP=1 SC...Ca...Ca...Ca
 124 C INTERTYP=2 Ca...Ca...Ca...SC
 125 C INTERTYP=3 SC...Ca...Ca...SC
 126 c   calculating dE/ddc1
 127   18   continue
 128 c       do i=1,nres
 129 c       gloc(i,icg)=0.0D0
 130 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 131 c       enddo
 132        if (nres.lt.2) return
 133        if ((nres.lt.3).and.(itype(1).eq.10)) return
 134        if ((itype(1).ne.10).and.(itype(1).ne.21)) then
 135         do j=1,3
 136 cc Derviative was calculated for oposite vector of side chain therefore
 137 c there is "-" sign before gloc_sc
 138          gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
 139      &     dtauangle(j,1,1,3)
 140          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
 141      &     dtauangle(j,1,2,3)
 142           if ((itype(2).ne.10).and.(itype(2).ne.21)) then
 143          gxcart(j,1)= gxcart(j,1)
 144      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 145          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
 146      &       dtauangle(j,3,2,3)
 147           endif
 148        enddo
 149        endif
 150          if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.21))
 151      & then
 152          do j=1,3
 153          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
 154          enddo
 155          endif
 156 c   As potetnial DO NOT depend on omicron anlge their derivative is
 157 c   ommited
 158 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
 159
 160 c     Calculating the remainder of dE/ddc2
 161        do j=1,3
 162          if((itype(2).ne.10).and.(itype(2).ne.21)) then
 163            if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
 164      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
 165         if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.21)) then
 166            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 167 cc                  the   - above is due to different vector direction
 168            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
 169           endif
 170           if (nres.gt.3) then
 171            gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
 172 cc                  the   - above is due to different vector direction
 173            gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
 174 c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
 175 c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
 176           endif
 177          endif
 178          if ((itype(1).ne.10).and.(itype(1).ne.21)) then
 179           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 180 c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
 181          endif
 182          if ((itype(3).ne.10).and.(nres.ge.3)) then
 183           gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
 184 c           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
 185          endif
 186          if ((itype(4).ne.10).and.(nres.ge.4)) then
 187           gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
 188 c           write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
 189          endif
 190
 191 c      write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
 192        enddo
 193 c    If there are more than five residues
 194       if(nres.ge.5) then
 195         do i=3,nres-2
 196          do j=1,3
 197 c          write(iout,*) "before", gcart(j,i)
 198           if (itype(i).ne.10) then
 199           gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
 200      &    *dtauangle(j,2,3,i+1)
 201      &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
 202           gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
 203      &    *dtauangle(j,1,2,i+2)
 204 c                   write(iout,*) "new",j,i,
 205 c     &  gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
 206
 207           if (itype(i-1).ne.10) then
 208            gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
 209      &*dtauangle(j,3,3,i+1)
 210           endif
 211           if (itype(i+1).ne.10) then
 212            gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
 213      &*dtauangle(j,3,1,i+2)
 214            gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
 215      &*dtauangle(j,3,2,i+2)
 216           endif
 217           endif
 218           if (itype(i-1).ne.10) then
 219            gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
 220      &     dtauangle(j,1,3,i+1)
 221           endif
 222           if (itype(i+1).ne.10) then
 223            gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
 224      &     dtauangle(j,2,2,i+2)
 225 c          write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
 226 c     &    dtauangle(j,2,2,i+2)
 227           endif
 228           if (itype(i+2).ne.10) then
 229            gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
 230      &     dtauangle(j,2,1,i+3)
 231           endif
 232          enddo
 233         enddo
 234       endif
 235 c  Setting dE/ddnres-1
 236       if(nres.ge.4) then
 237          do j=1,3
 238          if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
 239          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
 240      &    *dtauangle(j,2,3,nres)
 241 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
 242 c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
 243          if (itype(nres-2).ne.10) then
 244         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
 245      &    *dtauangle(j,3,3,nres)
 246           endif
 247          if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
 248         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
 249      &    *dtauangle(j,3,1,nres+1)
 250         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
 251      &    *dtauangle(j,3,2,nres+1)
 252           endif
 253          endif
 254          if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.21)) then
 255             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
 256      &   dtauangle(j,1,3,nres)
 257          endif
 258           if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
 259             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
 260      &     dtauangle(j,2,2,nres+1)
 261 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
 262 c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
 263            endif
 264          enddo
 265       endif
 266 c  Settind dE/ddnres
 267        if ((nres.ge.3).and.(itype(nres).ne.10))then
 268        do j=1,3
 269         gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
 270      & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
 271      & *dtauangle(j,2,3,nres+1)
 272         enddo
 273        endif
 274 c   The side-chain vector derivatives
 275       return
 276       end
 277
 278