source/unres/src_MD-M/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 C       print *,"wchodze22",ialph(2,1)
  19        if (nres.lt.3) go to 18
  20        do j=1,3
  21          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
  22      &     +gloc(nres-2,icg)*dtheta(j,1,3)
  23          if(itype(2).ne.10) then
  24           gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
  25      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
  26         endif
  27        enddo
  28 C       print *,"wchodze22",ialph(2,1)
  29 c     Calculating the remainder of dE/ddc2
  30        do j=1,3
  31          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
  32      &   gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
  33         if(itype(2).ne.10) then
  34           gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
  35      &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
  36         endif
  37         if(itype(3).ne.10) then
  38           gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
  39      &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
  40         endif
  41         if(nres.gt.4) then
  42           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
  43         endif
  44        enddo
  45 C       print *,"wchodze22",ialph(2,1)
  46 c  If there are only five residues
  47        if(nres.eq.5) then
  48          do j=1,3
  49            gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
  50      &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
  51      &     dtheta(j,1,5)
  52          if(itype(3).ne.10) then
  53            gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
  54      &     dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
  55          endif
  56          if(itype(4).ne.10) then
  57            gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
  58      &     dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
  59          endif
  60         enddo
  61        endif
  62 c    If there are more than five residues
  63       if(nres.gt.5) then
  64 C       print *,"wchodze22",ialph(2,1)
  65         do i=3,nres-3
  66 C        print *,i,ialph(i,1)+nside
  67          do j=1,3
  68           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
  69      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
  70      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
  71      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
  72           if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
  73            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
  74      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
  75           endif
  76           if((itype(i+1).ne.10).and.(itype(i+1).ne.ntyp1)) then
  77            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
  78      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
  79           endif
  80          enddo
  81         enddo
  82       endif
  83 C       print *,"wchodze22",ialph(2,1)
  84
  85 c  Setting dE/ddnres-2
  86       if(nres.gt.5) then
  87          do j=1,3
  88            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
  89      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
  90      &     +gloc(2*nres-6,icg)*
  91      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
  92           if(itype(nres-2).ne.10) then
  93               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
  94      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
  95      &        domega(j,2,nres-2)
  96           endif
  97           if(itype(nres-1).ne.10) then
  98              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
  99      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 100      &       domega(j,1,nres-1)
 101           endif
 102          enddo
 103       endif
 104 c  Settind dE/ddnres-1
 105        do j=1,3
 106         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
 107      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
 108         if(itype(nres-1).ne.10) then
 109           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
 110      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 111      &    domega(j,2,nres-1)
 112         endif
 113         enddo
 114 c   The side-chain vector derivatives
 115         do i=2,nres-1
 116          if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
 117             do j=1,3
 118               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
 119      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
 120             enddo
 121          endif
 122        enddo
 123 c----------------------------------------------------------------------
 124 C INTERTYP=1 SC...Ca...Ca...Ca
 125 C INTERTYP=2 Ca...Ca...Ca...SC
 126 C INTERTYP=3 SC...Ca...Ca...SC
 127 c   calculating dE/ddc1
 128   18   continue
 129 c       do i=1,nres
 130 c       gloc(i,icg)=0.0D0
 131 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 132 c       enddo
 133 C       print *,"tu dochodze??"
 134        if (nres.lt.2) return
 135        if ((nres.lt.3).and.(itype(1).eq.10)) return
 136        if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 137         do j=1,3
 138 cc Derviative was calculated for oposite vector of side chain therefore
 139 c there is "-" sign before gloc_sc
 140          gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
 141      &     dtauangle(j,1,1,3)
 142          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
 143      &     dtauangle(j,1,2,3)
 144           if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 145          gxcart(j,1)= gxcart(j,1)
 146      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 147          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
 148      &       dtauangle(j,3,2,3)
 149           endif
 150        enddo
 151        endif
 152          if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
 153      & then
 154          do j=1,3
 155          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
 156          enddo
 157          endif
 158 c   As potetnial DO NOT depend on omicron anlge their derivative is
 159 c   ommited
 160 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
 161
 162 c     Calculating the remainder of dE/ddc2
 163        do j=1,3
 164          if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 165            if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
 166      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
 167         if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
 168      &   then
 169            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 170 cc                  the   - above is due to different vector direction
 171            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
 172           endif
 173           if (nres.gt.3) then
 174            gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
 175 cc                  the   - above is due to different vector direction
 176            gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
 177 c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
 178 c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
 179           endif
 180          endif
 181          if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 182           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 183 c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
 184         endif
 185          if ((itype(3).ne.10).and.(nres.ge.3)) then
 186           gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
 187 c           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
 188          endif
 189          if ((itype(4).ne.10).and.(nres.ge.4)) then
 190           gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
 191 c           write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
 192          endif
 193
 194 c      write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
 195        enddo
 196 c    If there are more than five residues
 197       if(nres.ge.5) then
 198         do i=3,nres-2
 199          do j=1,3
 200 c          write(iout,*) "before", gcart(j,i)
 201           if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
 202           gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
 203      &    *dtauangle(j,2,3,i+1)
 204      &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
 205           gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
 206      &    *dtauangle(j,1,2,i+2)
 207 c                   write(iout,*) "new",j,i,
 208 c     &  gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
 209           if (itype(i-1).ne.10) then
 210            gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
 211      &*dtauangle(j,3,3,i+1)
 212           endif
 213           if (itype(i+1).ne.10) then
 214            gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
 215      &*dtauangle(j,3,1,i+2)
 216            gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
 217      &*dtauangle(j,3,2,i+2)
 218           endif
 219           endif
 220           if (itype(i-1).ne.10) then
 221            gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
 222      &     dtauangle(j,1,3,i+1)
 223           endif
 224           if (itype(i+1).ne.10) then
 225            gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
 226      &     dtauangle(j,2,2,i+2)
 227 c          write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
 228 c     &    dtauangle(j,2,2,i+2)
 229           endif
 230           if (itype(i+2).ne.10) then
 231            gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
 232      &     dtauangle(j,2,1,i+3)
 233           endif
 234          enddo
 235         enddo
 236       endif
 237 c  Setting dE/ddnres-1
 238       if(nres.ge.4) then
 239          do j=1,3
 240          if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
 241          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
 242      &    *dtauangle(j,2,3,nres)
 243 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
 244 c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
 245          if (itype(nres-2).ne.10) then
 246         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
 247      &    *dtauangle(j,3,3,nres)
 248           endif
 249          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 250         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
 251      &    *dtauangle(j,3,1,nres+1)
 252         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
 253      &    *dtauangle(j,3,2,nres+1)
 254           endif
 255          endif
 256          if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
 257             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
 258      &   dtauangle(j,1,3,nres)
 259          endif
 260           if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 261             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
 262      &     dtauangle(j,2,2,nres+1)
 263 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
 264 c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
 265            endif
 266          enddo
 267       endif
 268 c  Settind dE/ddnres
 269        if ((nres.ge.3).and.(itype(nres).ne.10).and.
 270      &    (itype(nres).ne.ntyp1))then
 271        do j=1,3
 272         gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
 273      & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
 274      & *dtauangle(j,2,3,nres+1)
 275         enddo
 276        endif
 277 c   The side-chain vector derivatives
 278       return
 279       end
 280
 281