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) go to 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      write (iout,*) "????A CO TO??"
  28 c     Calculating the remainder of dE/ddc2
  29        do j=1,3
  30          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
  31      &   gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
  32         if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) 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).and.(itype(3).ne.21)) 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      write (iout,*) "Poniezej blad??",ialph(3,1),nside,ialph(4,1)
  61 c    If there are more than five residues
  62       if(nres.gt.5) then
  63         do i=3,nres-3
  64          do j=1,3
  65           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
  66      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
  67      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
  68      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
  69           if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
  70            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
  71      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
  72           endif
  73           if((itype(i+1).ne.10).and.(itype(i+1).ne.ntyp1)) then
  74            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
  75      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
  76           endif
  77          enddo
  78         enddo
  79       endif
  80 c  Setting dE/ddnres-2
  81 C      write(iout,*) "ATUCHUJ?"
  82       if(nres.gt.5) then
  83          do j=1,3
  84            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
  85      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
  86      &     +gloc(2*nres-6,icg)*
  87      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
  88           if((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
  89               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
  90      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
  91      &        domega(j,2,nres-2)
  92           endif
  93           if((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
  94              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
  95      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
  96      &       domega(j,1,nres-1)
  97           endif
  98          enddo
  99       endif
 100 c  Settind dE/ddnres-1
 101        do j=1,3
 102         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
 103      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
 104         if((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
 105           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
 106      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 107      &    domega(j,2,nres-1)
 108         endif
 109         enddo
 110 c   The side-chain vector derivatives
 111         do i=2,nres-1
 112          if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
 113             do j=1,3
 114               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
 115      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
 116             enddo
 117          endif
 118        enddo
 119 C       write(iout,*) "TU DOCHODZE"
 120
 121 c----------------------------------------------------------------------
 122 C INTERTYP=1 SC...Ca...Ca...Ca
 123 C INTERTYP=2 Ca...Ca...Ca...SC
 124 C INTERTYP=3 SC...Ca...Ca...SC
 125 c   calculating dE/ddc1
 126   18   continue
 127 c       do i=1,nres
 128 c       gloc(i,icg)=0.0D0
 129 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 130 c       enddo
 131        if (nres.lt.2) return
 132        if ((nres.lt.3).and.(itype(1).eq.10)) return
 133        if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 134         do j=1,3
 135 cc Derviative was calculated for oposite vector of side chain therefore
 136 c there is "-" sign before gloc_sc
 137          gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
 138      &     dtauangle(j,1,1,3)
 139          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
 140      &     dtauangle(j,1,2,3)
 141           if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 142          gxcart(j,1)= gxcart(j,1)
 143      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 144          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
 145      &       dtauangle(j,3,2,3)
 146           endif
 147        enddo
 148        endif
 149          if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
 150      & then
 151          do j=1,3
 152          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
 153          enddo
 154          endif
 155 c   As potetnial DO NOT depend on omicron anlge their derivative is
 156 c   ommited
 157 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
 158
 159 c     Calculating the remainder of dE/ddc2
 160        do j=1,3
 161          if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 162            if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
 163      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
 164         if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
 165      &   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.ntyp1)) 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).and.(itype(i).ne.ntyp1)) 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           if (itype(i-1).ne.10) then
 207            gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
 208      &*dtauangle(j,3,3,i+1)
 209           endif
 210           if (itype(i+1).ne.10) then
 211            gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
 212      &*dtauangle(j,3,1,i+2)
 213            gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
 214      &*dtauangle(j,3,2,i+2)
 215           endif
 216           endif
 217           if (itype(i-1).ne.10) then
 218            gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
 219      &     dtauangle(j,1,3,i+1)
 220           endif
 221           if (itype(i+1).ne.10) then
 222            gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
 223      &     dtauangle(j,2,2,i+2)
 224 c          write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
 225 c     &    dtauangle(j,2,2,i+2)
 226           endif
 227           if (itype(i+2).ne.10) then
 228            gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
 229      &     dtauangle(j,2,1,i+3)
 230           endif
 231          enddo
 232         enddo
 233       endif
 234 c  Setting dE/ddnres-1
 235       if(nres.ge.4) then
 236          do j=1,3
 237          if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
 238          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
 239      &    *dtauangle(j,2,3,nres)
 240 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
 241 c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
 242          if (itype(nres-2).ne.10) then
 243         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
 244      &    *dtauangle(j,3,3,nres)
 245           endif
 246          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 247         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
 248      &    *dtauangle(j,3,1,nres+1)
 249         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
 250      &    *dtauangle(j,3,2,nres+1)
 251           endif
 252          endif
 253          if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
 254             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
 255      &   dtauangle(j,1,3,nres)
 256          endif
 257           if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 258             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
 259      &     dtauangle(j,2,2,nres+1)
 260 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
 261 c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
 262            endif
 263          enddo
 264       endif
 265 c  Settind dE/ddnres
 266        if ((nres.ge.3).and.(itype(nres).ne.10).and.
 267      &    (itype(nres).ne.ntyp1))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