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        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     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 .and. itype(i).ne.ntyp1) 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 c       do i=1,nres
 123 c       gloc(i,icg)=0.0D0
 124 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 125 c       enddo
 126        if (nres.lt.2) return
 127        if ((nres.lt.3).and.(itype(1).eq.10)) return
 128        if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 129         do j=1,3
 130 cc Derviative was calculated for oposite vector of side chain therefore
 131 c there is "-" sign before gloc_sc
 132          gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
 133      &     dtauangle(j,1,1,3)
 134          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
 135      &     dtauangle(j,1,2,3)
 136           if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 137          gxcart(j,1)= gxcart(j,1)
 138      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 139          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
 140      &       dtauangle(j,3,2,3)
 141           endif
 142        enddo
 143        endif
 144          if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
 145      & then
 146          do j=1,3
 147          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
 148          enddo
 149          endif
 150 c   As potetnial DO NOT depend on omicron anlge their derivative is
 151 c   ommited
 152 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
 153
 154 c     Calculating the remainder of dE/ddc2
 155        do j=1,3
 156          if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 157            if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
 158      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
 159         if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
 160      &   then
 161            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 162 cc                  the   - above is due to different vector direction
 163            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
 164           endif
 165           if (nres.gt.3) then
 166            gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
 167 cc                  the   - above is due to different vector direction
 168            gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
 169 c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
 170 c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
 171           endif
 172          endif
 173          if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 174           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 175 c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
 176         endif
 177          if ((itype(3).ne.10).and.(nres.ge.3)) then
 178           gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
 179 c           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
 180          endif
 181          if ((itype(4).ne.10).and.(nres.ge.4)) then
 182           gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
 183 c           write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
 184          endif
 185
 186 c      write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
 187        enddo
 188 c    If there are more than five residues
 189       if(nres.ge.5) then
 190         do i=3,nres-2
 191          do j=1,3
 192 c          write(iout,*) "before", gcart(j,i)
 193           if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
 194           gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
 195      &    *dtauangle(j,2,3,i+1)
 196      &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
 197           gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
 198      &    *dtauangle(j,1,2,i+2)
 199 c                   write(iout,*) "new",j,i,
 200 c     &  gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
 201           if (itype(i-1).ne.10) then
 202            gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
 203      &*dtauangle(j,3,3,i+1)
 204           endif
 205           if (itype(i+1).ne.10) then
 206            gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
 207      &*dtauangle(j,3,1,i+2)
 208            gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
 209      &*dtauangle(j,3,2,i+2)
 210           endif
 211           endif
 212           if (itype(i-1).ne.10) then
 213            gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
 214      &     dtauangle(j,1,3,i+1)
 215           endif
 216           if (itype(i+1).ne.10) then
 217            gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
 218      &     dtauangle(j,2,2,i+2)
 219 c          write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
 220 c     &    dtauangle(j,2,2,i+2)
 221           endif
 222           if (itype(i+2).ne.10) then
 223            gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
 224      &     dtauangle(j,2,1,i+3)
 225           endif
 226          enddo
 227         enddo
 228       endif
 229 c  Setting dE/ddnres-1
 230       if(nres.ge.4) then
 231          do j=1,3
 232          if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
 233          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
 234      &    *dtauangle(j,2,3,nres)
 235 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
 236 c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
 237          if (itype(nres-2).ne.10) then
 238         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
 239      &    *dtauangle(j,3,3,nres)
 240           endif
 241          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 242         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
 243      &    *dtauangle(j,3,1,nres+1)
 244         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
 245      &    *dtauangle(j,3,2,nres+1)
 246           endif
 247          endif
 248          if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
 249             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
 250      &   dtauangle(j,1,3,nres)
 251          endif
 252           if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 253             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
 254      &     dtauangle(j,2,2,nres+1)
 255 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
 256 c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
 257            endif
 258          enddo
 259       endif
 260 c  Settind dE/ddnres
 261        if ((nres.ge.3).and.(itype(nres).ne.10).and.
 262      &    (itype(nres).ne.ntyp1))then
 263        do j=1,3
 264         gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
 265      & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
 266      & *dtauangle(j,2,3,nres+1)
 267         enddo
 268        endif
 269 c   The side-chain vector derivatives
 270       return
 271       end
 272
 273