source/unres/src-HCD-5D/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 none
   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       integer i,j
  19 c   calculating dE/ddc1
  20 C       print *,"wchodze22",ialph(2,1)
  21        if (nres.lt.3) go to 18
  22        do j=1,3
  23          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
  24      &     +gloc(nres-2,icg)*dtheta(j,1,3)
  25          if(itype(2).ne.10) then
  26           gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
  27      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
  28         endif
  29        enddo
  30 C       print *,"wchodze22",ialph(2,1)
  31 c     Calculating the remainder of dE/ddc2
  32        do j=1,3
  33          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
  34      &   gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
  35         if(itype(2).ne.10) then
  36           gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
  37      &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
  38         endif
  39         if(itype(3).ne.10) then
  40           gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
  41      &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
  42         endif
  43         if(nres.gt.4) then
  44           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
  45         endif
  46        enddo
  47 C       print *,"wchodze22",ialph(2,1)
  48 c  If there are only five residues
  49        if(nres.eq.5) then
  50          do j=1,3
  51            gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
  52      &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
  53      &     dtheta(j,1,5)
  54          if(itype(3).ne.10) then
  55            gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
  56      &     dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
  57          endif
  58          if(itype(4).ne.10) then
  59            gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
  60      &     dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
  61          endif
  62         enddo
  63        endif
  64 c    If there are more than five residues
  65       if(nres.gt.5) then
  66 C       print *,"wchodze22",ialph(2,1)
  67         do i=3,nres-3
  68 C        print *,i,ialph(i,1)+nside
  69          do j=1,3
  70           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
  71      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
  72      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
  73      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
  74           if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
  75            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
  76      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
  77           endif
  78           if((itype(i+1).ne.10).and.(itype(i+1).ne.ntyp1)) then
  79            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
  80      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
  81           endif
  82          enddo
  83         enddo
  84       endif
  85 c      write (iout,*) "gcart 2"
  86 c      do i=1,nres
  87 c        write (iout,*) i,(gcart(j,i),j=1,3)
  88 c      enddo
  89 C       print *,"wchodze22",ialph(2,1)
  90
  91 c  Setting dE/ddnres-2
  92       if(nres.gt.5) then
  93          do j=1,3
  94            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
  95      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
  96      &     +gloc(2*nres-6,icg)*
  97      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
  98           if(itype(nres-2).ne.10) then
  99               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
 100      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
 101      &        domega(j,2,nres-2)
 102           endif
 103           if(itype(nres-1).ne.10) then
 104              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
 105      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 106      &       domega(j,1,nres-1)
 107           endif
 108          enddo
 109       endif
 110 c  Settind dE/ddnres-1
 111        do j=1,3
 112         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
 113      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
 114         if(itype(nres-1).ne.10) then
 115           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
 116      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 117      &    domega(j,2,nres-1)
 118         endif
 119         enddo
 120 c   The side-chain vector derivatives
 121         do i=2,nres-1
 122          if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
 123             do j=1,3
 124               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
 125      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
 126             enddo
 127          endif
 128        enddo
 129 c      write (iout,*) "gcart 3"
 130 c      do i=1,nres
 131 c        write (iout,*) i,(gcart(j,i),j=1,3)
 132 c      enddo
 133 c----------------------------------------------------------------------
 134 C INTERTYP=1 SC...Ca...Ca...Ca
 135 C INTERTYP=2 Ca...Ca...Ca...SC
 136 C INTERTYP=3 SC...Ca...Ca...SC
 137 c   calculating dE/ddc1
 138   18   continue
 139 c       do i=1,nres
 140 c       gloc(i,icg)=0.0D0
 141 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 142 c       enddo
 143 C       print *,"tu dochodze??"
 144        if (nres.lt.2) return
 145        if ((nres.lt.3).and.(itype(1).eq.10)) return
 146        if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 147         do j=1,3
 148 cc Derviative was calculated for oposite vector of side chain therefore
 149 c there is "-" sign before gloc_sc
 150          gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
 151      &     dtauangle(j,1,1,3)
 152          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
 153      &     dtauangle(j,1,2,3)
 154           if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 155          gxcart(j,1)= gxcart(j,1)
 156      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 157          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
 158      &       dtauangle(j,3,2,3)
 159           endif
 160        enddo
 161        endif
 162          if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
 163      & then
 164          do j=1,3
 165          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
 166          enddo
 167          endif
 168 c   As potetnial DO NOT depend on omicron anlge their derivative is
 169 c   ommited
 170 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
 171
 172 c     Calculating the remainder of dE/ddc2
 173        do j=1,3
 174          if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 175            if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
 176      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
 177         if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
 178      &   then
 179            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 180 cc                  the   - above is due to different vector direction
 181            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
 182           endif
 183           if (nres.gt.3) then
 184            gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
 185 cc                  the   - above is due to different vector direction
 186            gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
 187 c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
 188 c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
 189           endif
 190          endif
 191          if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 192           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 193 c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
 194         endif
 195          if ((itype(3).ne.10).and.(nres.ge.3)) then
 196           gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
 197 c           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
 198          endif
 199          if ((itype(4).ne.10).and.(nres.ge.4)) then
 200           gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
 201 c           write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
 202          endif
 203
 204 c      write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
 205        enddo
 206 c    If there are more than five residues
 207       if(nres.ge.5) then
 208         do i=3,nres-2
 209          do j=1,3
 210 c          write(iout,*) "before", gcart(j,i)
 211           if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
 212           gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
 213      &    *dtauangle(j,2,3,i+1)
 214      &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
 215           gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
 216      &    *dtauangle(j,1,2,i+2)
 217 c                   write(iout,*) "new",j,i,
 218 c     &  gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
 219           if (itype(i-1).ne.10) then
 220            gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
 221      &*dtauangle(j,3,3,i+1)
 222           endif
 223           if (itype(i+1).ne.10) then
 224            gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
 225      &*dtauangle(j,3,1,i+2)
 226            gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
 227      &*dtauangle(j,3,2,i+2)
 228           endif
 229           endif
 230           if (itype(i-1).ne.10) then
 231            gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
 232      &     dtauangle(j,1,3,i+1)
 233           endif
 234           if (itype(i+1).ne.10) then
 235            gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
 236      &     dtauangle(j,2,2,i+2)
 237 c          write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
 238 c     &    dtauangle(j,2,2,i+2)
 239           endif
 240           if (itype(i+2).ne.10) then
 241            gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
 242      &     dtauangle(j,2,1,i+3)
 243           endif
 244          enddo
 245         enddo
 246       endif
 247 c  Setting dE/ddnres-1
 248       if(nres.ge.4) then
 249          do j=1,3
 250          if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
 251          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
 252      &    *dtauangle(j,2,3,nres)
 253 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
 254 c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
 255          if (itype(nres-2).ne.10) then
 256         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
 257      &    *dtauangle(j,3,3,nres)
 258           endif
 259          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 260         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
 261      &    *dtauangle(j,3,1,nres+1)
 262         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
 263      &    *dtauangle(j,3,2,nres+1)
 264           endif
 265          endif
 266          if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
 267             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
 268      &   dtauangle(j,1,3,nres)
 269          endif
 270           if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 271             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
 272      &     dtauangle(j,2,2,nres+1)
 273 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
 274 c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
 275            endif
 276          enddo
 277       endif
 278 c  Settind dE/ddnres
 279        if ((nres.ge.3).and.(itype(nres).ne.10).and.
 280      &    (itype(nres).ne.ntyp1))then
 281        do j=1,3
 282         gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
 283      & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
 284      & *dtauangle(j,2,3,nres+1)
 285         enddo
 286        endif
 287 c      write (iout,*) "gcart 4"
 288 c      do i=1,nres
 289 c        write (iout,*) i,(gcart(j,i),j=1,3)
 290 c      enddo
 291 c   The side-chain vector derivatives
 292 C      if (SELFGUIDE.gt.0) then
 293 C      do j=1,3
 294 C       gcart(j,afmbeg)=gcart(j,afmbeg)+gcart(j,afmend)
 295 C       gcart(j,afmbeg)=0.0d0
 296 C       gcart(j,afmend)=0.0d0
 297 C      enddo
 298 C      endif
 299       return
 300       end
 301
 302