source/maxlik/src-Fmatch_safe/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 "DIMENSIONS.ZSCOPT"
   9       include 'COMMON.VAR'
  10       include 'COMMON.CHAIN'
  11       include 'COMMON.DERIV'
  12       include 'COMMON.GEO'
  13       include 'COMMON.LOCAL'
  14       include 'COMMON.INTERACT'
  15       include 'COMMON.MD'
  16       include 'COMMON.IOUNITS'
  17       include 'COMMON.SCCOR'
  18       include 'COMMON.CONTROL'
  19       include "COMMON.ENERGIES"
  20 c   calculating dE/ddc1
  21 C       print *,"wchodze22",ialph(2,1)
  22        if (nres.lt.3) go to 18
  23        do j=1,3
  24          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
  25      &     +gloc(nres-2,icg)*dtheta(j,1,3)
  26          do k=1,n_ene
  27            gcompon(k,j,1)=gcompon(k,j,1)+gloc_compon(k,1)*dphi(j,1,4)
  28      &     +gloc_compon(k,nres-2)*dtheta(j,1,3)
  29          enddo
  30          if(itype(2).ne.10) then
  31            gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
  32      &     gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
  33            do k=1,n_ene
  34              gcompon(k,j,1)=gcompon(k,j,1)
  35      &         +gloc_compon(k,ialph(2,1))*dalpha(j,1,2)
  36      &         +gloc_compon(k,ialph(2,1)+nside)*domega(j,1,2)
  37            enddo
  38          endif
  39        enddo
  40 C       print *,"wchodze22",ialph(2,1)
  41 c     Calculating the remainder of dE/ddc2
  42        do j=1,3
  43          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
  44      &   gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
  45          do k=1,n_ene
  46            gcompon(k,j,2)=gcompon(k,j,2)
  47      &       +gloc_compon(k,1)*dphi(j,2,4)
  48      &       +gloc_compon(k,nres-2)*dtheta(j,2,3)
  49      &       +gloc_compon(k,nres-1)*dtheta(j,1,4)
  50          enddo
  51         if(itype(2).ne.10) then
  52           gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
  53      &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
  54           do k=1,n_ene
  55             gcompon(k,j,2)=gcompon(k,j,2)
  56      &        +gloc_compon(k,ialph(2,1))*dalpha(j,2,2)+
  57      &         gloc_compon(k,ialph(2,1)+nside)*domega(j,2,2)
  58
  59           enddo
  60         endif
  61         if(itype(3).ne.10) then
  62           gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
  63      &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
  64           do k=1,n_ene
  65             gcompon(k,j,2)=gcompon(k,j,2)
  66      &        +gloc_compon(k,ialph(3,1))*dalpha(j,1,3)+
  67      &         gloc_compon(k,ialph(3,1)+nside)*domega(j,1,3)
  68           enddo
  69         endif
  70         if(nres.gt.4) then
  71           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
  72           do k=1,n_ene
  73             gcompon(k,j,2)=gcompon(k,j,2)+gloc_compon(k,2)*dphi(j,1,5)
  74           enddo
  75         endif
  76        enddo
  77 C       print *,"wchodze22",ialph(2,1)
  78 c  If there are only five residues
  79        if(nres.eq.5) then
  80          do j=1,3
  81            gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
  82      &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
  83      &     dtheta(j,1,5)
  84            do k=1,n_ene
  85              gcompon(k,j,3)=gcompon(k,j,3)+gloc_compon(k,1)*dphi(j,3,4)+
  86      &         gloc_compon(k,2)*dphi(j,2,5)
  87      &           +gloc_compon(k,nres-1)*dtheta(j,2,4)
  88      &           +gloc_compon(k,nres)*dtheta(j,1,5)
  89            enddo
  90          if(itype(3).ne.10) then
  91            gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
  92      &     dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
  93            do k=1,n_ene
  94              gcompon(k,j,3)=gcompon(k,j,3)
  95      &          +gloc_compon(k,ialph(3,1))*dalpha(j,2,3)
  96      &          +gloc_compon(k,ialph(3,1)+nside)*domega(j,2,3)
  97            enddo
  98          endif
  99          if(itype(4).ne.10) then
 100            gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
 101      &     dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
 102            do k=1,n_ene
 103              gcompon(k,j,3)=gcompon(k,j,3)
 104      &         +gloc_compon(k,ialph(4,1))*dalpha(j,1,4)
 105      &         +gloc_compon(k,ialph(4,1)+nside)*domega(j,1,4)
 106            enddo
 107          endif
 108         enddo
 109        endif
 110 c    If there are more than five residues
 111       if(nres.gt.5) then
 112 C       print *,"wchodze22",ialph(2,1)
 113         do i=3,nres-3
 114 C        print *,i,ialph(i,1)+nside
 115          do j=1,3
 116           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
 117      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
 118      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
 119      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
 120           do k=1,n_ene
 121             gcompon(k,j,i)=gcompon(k,j,i)
 122      &        +gloc_compon(k,i-2)*dphi(j,3,i+1)
 123      &        +gloc_compon(k,i-1)*dphi(j,2,i+2)+
 124      &         gloc_compon(k,i)*dphi(j,1,i+3)
 125      &        +gloc_compon(k,nres+i-4)*dtheta(j,2,i+1)+
 126      &         gloc_compon(k,nres+i-3)*dtheta(j,1,i+2)
 127           enddo
 128           if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
 129            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
 130      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
 131            do k=1,n_ene
 132              gcompon(k,j,i)=gcompon(k,j,i)
 133      &         +gloc_compon(k,ialph(i,1))*dalpha(j,2,i)+
 134      &          gloc_compon(k,ialph(i,1)+nside)*domega(j,2,i)
 135            enddo
 136           endif
 137           if((itype(i+1).ne.10).and.(itype(i+1).ne.ntyp1)) then
 138            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
 139      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
 140            do k=1,n_ene
 141              gcompon(k,j,i)=gcompon(k,j,i)
 142      &         +gloc_compon(k,ialph(i+1,1))*dalpha(j,1,i+1)
 143      &         +gloc_compon(k,ialph(i+1,1)+nside)*domega(j,1,i+1)
 144            enddo
 145           endif
 146          enddo
 147         enddo
 148       endif
 149 C       print *,"wchodze22",ialph(2,1)
 150
 151 c  Setting dE/ddnres-2
 152       if(nres.gt.5) then
 153          do j=1,3
 154            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
 155      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
 156      &     +gloc(2*nres-6,icg)*
 157      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
 158            do k=1,n_ene
 159              gcompon(k,j,nres-2)=gcompon(k,j,nres-2)
 160      &          +gloc_compon(k,nres-4)*dphi(j,3,nres-1)
 161      &          +gloc_compon(k,nres-3)*dphi(j,2,nres)
 162      &          +gloc_compon(k,2*nres-6)*dtheta(j,2,nres-1)
 163      &          +gloc_compon(k,2*nres-5)*dtheta(j,1,nres)
 164            enddo
 165           if(itype(nres-2).ne.10) then
 166               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
 167      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
 168      &        domega(j,2,nres-2)
 169               do k=1,n_ene
 170                 gcompon(k,j,nres-2)=gcompon(k,j,nres-2)+
 171      &            gloc_compon(k,ialph(nres-2,1))*dalpha(j,2,nres-2)
 172      &          +gloc_compon(k,ialph(nres-2,1)+nside)*domega(j,2,nres-2)
 173               enddo
 174           endif
 175           if(itype(nres-1).ne.10) then
 176              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
 177      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 178      &       domega(j,1,nres-1)
 179              do k=1,n_ene
 180                gcompon(k,j,nres-2)=gcompon(k,j,nres-2)
 181      &           +gloc_compon(k,ialph(nres-1,1))*dalpha(j,1,nres-1)
 182      &          +gloc_compon(k,ialph(nres-1,1)+nside)*domega(j,1,nres-1)
 183              enddo
 184           endif
 185          enddo
 186       endif
 187 c  Settind dE/ddnres-1
 188        do j=1,3
 189         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
 190      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
 191         do k=1,n_ene
 192           gcompon(k,j,nres-1)=gcompon(k,j,nres-1)
 193      &      +gloc_compon(k,nres-3)*dphi(j,3,nres)
 194      &      +gloc_compon(k,2*nres-5)*dtheta(j,2,nres)
 195         enddo
 196         if(itype(nres-1).ne.10) then
 197           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
 198      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
 199      &    domega(j,2,nres-1)
 200           do k=1,n_ene
 201             gcompon(k,j,nres-1)=gcompon(k,j,nres-1)
 202      &        +gloc_compon(k,ialph(nres-1,1))*dalpha(j,2,nres-1)
 203      &        +gloc_compon(k,ialph(nres-1,1)+nside)*domega(j,2,nres-1)
 204           enddo
 205         endif
 206         enddo
 207 c   The side-chain vector derivatives
 208         do i=2,nres-1
 209          if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
 210             do j=1,3
 211               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
 212      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
 213               do k=1,n_ene
 214                 gcomponx(k,j,i)=gcomponx(k,j,i)
 215      &            +gloc_compon(k,ialph(i,1))*dalpha(j,3,i)
 216      &            +gloc_compon(k,ialph(i,1)+nside)*domega(j,3,i)
 217               enddo
 218             enddo
 219          endif
 220        enddo
 221   18   continue
 222 #ifdef SCCORR
 223 c----------------------------------------------------------------------
 224 C INTERTYP=1 SC...Ca...Ca...Ca
 225 C INTERTYP=2 Ca...Ca...Ca...SC
 226 C INTERTYP=3 SC...Ca...Ca...SC
 227 c   calculating dE/ddc1
 228 c       do i=1,nres
 229 c       gloc(i,icg)=0.0D0
 230 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 231 c       enddo
 232 C       print *,"tu dochodze??"
 233        if (nres.lt.2) return
 234        if ((nres.lt.3).and.(itype(1).eq.10)) return
 235        if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 236         do j=1,3
 237 cc Derviative was calculated for oposite vector of side chain therefore
 238 c there is "-" sign before gloc_sc
 239          gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
 240      &     dtauangle(j,1,1,3)
 241          gcomponx(19,j,1)=gcomponx(19,j,1)-gloc_sc(1,0,icg)*
 242      &     dtauangle(j,1,1,3)
 243          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
 244      &     dtauangle(j,1,2,3)
 245          gcompon(19,j,1)=gcompon(19,j,1)+gloc_sc(1,0,icg)*
 246      &     dtauangle(j,1,2,3)
 247           if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 248          gxcart(j,1)= gxcart(j,1)
 249      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 250          gcomponx(19,j,1)=gcomponx(19,j,1)
 251      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
 252          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
 253      &       dtauangle(j,3,2,3)
 254          gcompon(19,j,1)=gcompon(19,j,1)+gloc_sc(3,0,icg)*
 255      &       dtauangle(j,3,2,3)
 256           endif
 257        enddo
 258        endif
 259          if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
 260      & then
 261          do j=1,3
 262          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
 263          gcompon(19,j,1)=gcompon(19,j,1)
 264      &     +gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
 265          enddo
 266          endif
 267 c   As potetnial DO NOT depend on omicron anlge their derivative is
 268 c   ommited
 269 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
 270
 271 c     Calculating the remainder of dE/ddc2
 272        do j=1,3
 273          if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
 274            if (itype(1).ne.10) then
 275              gxcart(j,2)=gxcart(j,2)+
 276      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
 277              gcomponx(19,j,2)=gcomponx(19,j,2)+
 278      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
 279            endif
 280         if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
 281      &   then
 282            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 283            gcomponx(19,j,2)=gcomponx(19,j,2)
 284      &       -gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 285 cc                  the   - above is due to different vector direction
 286            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
 287            gcompon(19,j,2)=gcompon(19,j,2)
 288      &       +gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
 289           endif
 290           if (nres.gt.3) then
 291            gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
 292            gcomponx(19,j,2)=gcomponx(19,j,2)
 293      &       -gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
 294 cc                  the   - above is due to different vector direction
 295            gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
 296            gcompon(19,j,2)=gcompon(19,j,2)
 297      &        +gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
 298 c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
 299 c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
 300           endif
 301          endif
 302          if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
 303           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 304           gcompon(19,j,2)=gcompon(19,j,2)
 305      &       +gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 306 c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
 307         endif
 308          if ((itype(3).ne.10).and.(nres.ge.3)) then
 309           gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
 310           gcompon(19,j,2)=gcompon(19,j,2)
 311      &       +gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
 312 c           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
 313          endif
 314          if ((itype(4).ne.10).and.(nres.ge.4)) then
 315           gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
 316           gcompon(19,j,2)=gcompon(19,j,2)
 317      &        +gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
 318 c           write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
 319          endif
 320
 321 c      write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
 322        enddo
 323 c    If there are more than five residues
 324       if(nres.ge.5) then
 325         do i=3,nres-2
 326          do j=1,3
 327 c          write(iout,*) "before", gcart(j,i)
 328           if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
 329           gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
 330      &    *dtauangle(j,2,3,i+1)
 331      &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
 332           gcomponx(19,j,i)=gcomponx(19,j,i)+gloc_sc(2,i-2,icg)
 333      &    *dtauangle(j,2,3,i+1)
 334      &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
 335           gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
 336      &    *dtauangle(j,1,2,i+2)
 337           gcompon(19,j,i)=gcompon(19,j,i)+gloc_sc(1,i-1,icg)
 338      &    *dtauangle(j,1,2,i+2)
 339 c                   write(iout,*) "new",j,i,
 340 c     &  gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
 341           if (itype(i-1).ne.10) then
 342            gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
 343      &*dtauangle(j,3,3,i+1)
 344            gcomponx(19,j,i)=gcomponx(19,j,i)+gloc_sc(3,i-2,icg)
 345      &*dtauangle(j,3,3,i+1)
 346           endif
 347           if (itype(i+1).ne.10) then
 348            gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
 349      &*dtauangle(j,3,1,i+2)
 350            gcomponx(19,j,i)=gcomponx(19,j,i)-gloc_sc(3,i-1,icg)
 351      &*dtauangle(j,3,1,i+2)
 352            gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
 353      &*dtauangle(j,3,2,i+2)
 354            gcompon(19,j,i)=gcompon(19,j,i)+gloc_sc(3,i-1,icg)
 355      &*dtauangle(j,3,2,i+2)
 356           endif
 357           endif
 358           if (itype(i-1).ne.10) then
 359            gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
 360      &     dtauangle(j,1,3,i+1)
 361            gcompon(19,j,i)=gcompon(19,j,i)+gloc_sc(1,i-2,icg)*
 362      &     dtauangle(j,1,3,i+1)
 363           endif
 364           if (itype(i+1).ne.10) then
 365            gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
 366      &     dtauangle(j,2,2,i+2)
 367            gcompon(19,j,i)= gcompon(19,j,i)+gloc_sc(2,i-1,icg)*
 368      &     dtauangle(j,2,2,i+2)
 369 c          write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
 370 c     &    dtauangle(j,2,2,i+2)
 371           endif
 372           if (itype(i+2).ne.10) then
 373            gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
 374      &     dtauangle(j,2,1,i+3)
 375            gcompon(19,j,i)=gcompon(19,j,i)+gloc_sc(2,i,icg)*
 376      &     dtauangle(j,2,1,i+3)
 377           endif
 378          enddo
 379         enddo
 380       endif
 381 c  Setting dE/ddnres-1
 382       if(nres.ge.4) then
 383          do j=1,3
 384          if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
 385          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
 386      &    *dtauangle(j,2,3,nres)
 387          gcomponx(19,j,nres-1)=gcomponx(19,j,nres-1)
 388      &     +gloc_sc(2,nres-3,icg)*dtauangle(j,2,3,nres)
 389 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
 390 c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
 391          if (itype(nres-2).ne.10) then
 392         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
 393      &    *dtauangle(j,3,3,nres)
 394         gcomponx(19,j,nres-1)=gcomponx(19,j,nres-1)
 395      &    +gloc_sc(3,nres-3,icg)*dtauangle(j,3,3,nres)
 396           endif
 397          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 398         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
 399      &    *dtauangle(j,3,1,nres+1)
 400         gcomponx(19,j,nres-1)=gcomponx(19,j,nres-1)
 401      &    -gloc_sc(3,nres-2,icg)*dtauangle(j,3,1,nres+1)
 402         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
 403      &    *dtauangle(j,3,2,nres+1)
 404         gcompon(19,j,nres-1)=gcompon(19,j,nres-1)+gloc_sc(3,nres-2,icg)
 405      &    *dtauangle(j,3,2,nres+1)
 406           endif
 407          endif
 408          if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
 409             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
 410      &   dtauangle(j,1,3,nres)
 411             gcompon(19,j,nres-1)=gcompon(19,j,nres-1)
 412      &        +gloc_sc(1,nres-3,icg)*dtauangle(j,1,3,nres)
 413          endif
 414           if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
 415             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
 416      &     dtauangle(j,2,2,nres+1)
 417             gcompon(19,j,nres-1)=gcompon(19,j,nres-1)
 418      &        +gloc_sc(2,nres-2,icg)*dtauangle(j,2,2,nres+1)
 419 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
 420 c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
 421            endif
 422          enddo
 423       endif
 424 c  Settind dE/ddnres
 425        if ((nres.ge.3).and.(itype(nres).ne.10).and.
 426      &    (itype(nres).ne.ntyp1))then
 427        do j=1,3
 428         gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
 429      & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
 430      & *dtauangle(j,2,3,nres+1)
 431         gcomponx(19,j,nres)=gcomponx(19,j,nres)+gloc_sc(2,nres-2,icg)
 432      & *dtauangle(j,2,3,nres+1)
 433         enddo
 434        endif
 435 c   The side-chain vector derivatives
 436 C      if (SELFGUIDE.gt.0) then
 437 C      do j=1,3
 438 C       gcart(j,afmbeg)=gcart(j,afmbeg)+gcart(j,afmend)
 439 C       gcart(j,afmbeg)=0.0d0
 440 C       gcart(j,afmend)=0.0d0
 441 C      enddo
 442 C      endif
 443 #endif
 444       return
 445       end
 446
 447