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       include 'COMMON.CONTROL'
  18 c   calculating dE/ddc1
  19 C       print *,"wchodze22",ialph(2,1)
  20        if (nres.lt.3) go to 18
  21        do j=1,3
  22          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
  23      &     +gloc(nres-2,icg)*dtheta(j,1,3)
  24          if(itype(2).ne.10) then
  25           gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
  26      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
  27         endif
  28        enddo
  29 C       print *,"wchodze22",ialph(2,1)
  30 c     Calculating the remainder of dE/ddc2
  31        do j=1,3
  32          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
  33      &   gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
  34         if(itype(2).ne.10) then
  35           gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
  36      &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
  37         endif
  38         if(itype(3).ne.10) then
  39           gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
  40      &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
  41         endif
  42         if(nres.gt.4) then
  43           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
  44         endif
  45        enddo
  46 C       print *,"wchodze22",ialph(2,1)
  47 c  If there are only five residues
  48        if(nres.eq.5) then
  49          do j=1,3
  50            gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
  51      &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
  52      &     dtheta(j,1,5)
  53          if(itype(3).ne.10) then
  54            gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
  55      &     dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
  56          endif
  57          if(itype(4).ne.10) then
  58            gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
  59      &     dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
  60          endif
  61         enddo
  62        endif
  63 c    If there are more than five residues
  64       if(nres.gt.5) then
  65 C       print *,"wchodze22",ialph(2,1)
  66         do i=3,nres-3
  67 C        print *,i,ialph(i,1)+nside
  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).and.(itype(i).ne.ntyp1)) 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).and.(itype(i+1).ne.ntyp1)) 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       print *,"wchodze22",ialph(2,1)
  85
  86 c  Setting dE/ddnres-2
  87       if(nres.gt.5) then
  88          do j=1,3
  89            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
  90      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
  91      &     +gloc(2*nres-6,icg)*
  92      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
  93           if(itype(nres-2).ne.10) then
  94               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
  95      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
  96      &        domega(j,2,nres-2)
  97           endif
  98           if(itype(nres-1).ne.10) then
  99              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
 100      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 101      &       domega(j,1,nres-1)
 102           endif
 103          enddo
 104       endif
 105 c  Settind dE/ddnres-1
 106        do j=1,3
 107         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
 108      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
 109         if(itype(nres-1).ne.10) then
 110           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
 111      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 112      &    domega(j,2,nres-1)
 113         endif
 114         enddo
 115 c   The side-chain vector derivatives
 116         do i=2,nres-1
 117          if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
 118             do j=1,3
 119               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
 120      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
 121             enddo
 122          endif
 123        enddo
 124 c----------------------------------------------------------------------
 125 C INTERTYP=1 SC...Ca...Ca...Ca
 126 C INTERTYP=2 Ca...Ca...Ca...SC
 127 C INTERTYP=3 SC...Ca...Ca...SC
 128 c   calculating dE/ddc1
 129   18   continue
 130 c       do i=1,nres
 131 c       gloc(i,icg)=0.0D0
 132 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 133 c       enddo
 134 C       print *,"tu dochodze??"
 135        if (nres.lt.2) return
 136        if ((nres.lt.3).and.(itype(1).eq.10)) return
 137        if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 138         do j=1,3
 139 cc Derviative was calculated for oposite vector of side chain therefore
 140 c there is "-" sign before gloc_sc
 141          gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
 142      &     dtauangle(j,1,1,3)
 143          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
 144      &     dtauangle(j,1,2,3)
 145           if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 146          gxcart(j,1)= gxcart(j,1)
 147      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 148          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
 149      &       dtauangle(j,3,2,3)
 150           endif
 151        enddo
 152        endif
 153          if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
 154      & then
 155          do j=1,3
 156          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
 157          enddo
 158          endif
 159 c   As potetnial DO NOT depend on omicron anlge their derivative is
 160 c   ommited
 161 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
 162
 163 c     Calculating the remainder of dE/ddc2
 164        do j=1,3
 165          if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 166            if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
 167      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
 168         if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
 169      &   then
 170            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 171 cc                  the   - above is due to different vector direction
 172            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
 173           endif
 174           if (nres.gt.3) then
 175            gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
 176 cc                  the   - above is due to different vector direction
 177            gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
 178 c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
 179 c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
 180           endif
 181          endif
 182          if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 183           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 184 c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
 185         endif
 186          if ((itype(3).ne.10).and.(nres.ge.3)) then
 187           gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
 188 c           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
 189          endif
 190          if ((itype(4).ne.10).and.(nres.ge.4)) then
 191           gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
 192 c           write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
 193          endif
 194
 195 c      write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
 196        enddo
 197 c    If there are more than five residues
 198       if(nres.ge.5) then
 199         do i=3,nres-2
 200          do j=1,3
 201 c          write(iout,*) "before", gcart(j,i)
 202           if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
 203           gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
 204      &    *dtauangle(j,2,3,i+1)
 205      &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
 206           gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
 207      &    *dtauangle(j,1,2,i+2)
 208 c                   write(iout,*) "new",j,i,
 209 c     &  gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
 210           if (itype(i-1).ne.10) then
 211            gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
 212      &*dtauangle(j,3,3,i+1)
 213           endif
 214           if (itype(i+1).ne.10) then
 215            gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
 216      &*dtauangle(j,3,1,i+2)
 217            gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
 218      &*dtauangle(j,3,2,i+2)
 219           endif
 220           endif
 221           if (itype(i-1).ne.10) then
 222            gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
 223      &     dtauangle(j,1,3,i+1)
 224           endif
 225           if (itype(i+1).ne.10) then
 226            gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
 227      &     dtauangle(j,2,2,i+2)
 228 c          write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
 229 c     &    dtauangle(j,2,2,i+2)
 230           endif
 231           if (itype(i+2).ne.10) then
 232            gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
 233      &     dtauangle(j,2,1,i+3)
 234           endif
 235          enddo
 236         enddo
 237       endif
 238 c  Setting dE/ddnres-1
 239       if(nres.ge.4) then
 240          do j=1,3
 241          if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
 242          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
 243      &    *dtauangle(j,2,3,nres)
 244 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
 245 c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
 246          if (itype(nres-2).ne.10) then
 247         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
 248      &    *dtauangle(j,3,3,nres)
 249           endif
 250          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 251         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
 252      &    *dtauangle(j,3,1,nres+1)
 253         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
 254      &    *dtauangle(j,3,2,nres+1)
 255           endif
 256          endif
 257          if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
 258             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
 259      &   dtauangle(j,1,3,nres)
 260          endif
 261           if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 262             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
 263      &     dtauangle(j,2,2,nres+1)
 264 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
 265 c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
 266            endif
 267          enddo
 268       endif
 269 c  Settind dE/ddnres
 270        if ((nres.ge.3).and.(itype(nres).ne.10).and.
 271      &    (itype(nres).ne.ntyp1))then
 272        do j=1,3
 273         gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
 274      & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
 275      & *dtauangle(j,2,3,nres+1)
 276         enddo
 277        endif
 278 c   The side-chain vector derivatives
 279 C      if (SELFGUIDE.gt.0) then
 280 C      do j=1,3
 281 C       gcart(j,afmbeg)=gcart(j,afmbeg)+gcart(j,afmend)
 282 C       gcart(j,afmbeg)=0.0d0
 283 C       gcart(j,afmend)=0.0d0
 284 C      enddo
 285 C      endif
 286       return
 287       end
 288
 289