X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMREMD.F;h=5b0fc354f2a94b9ee56e03da9cfbd28e6a06a711;hb=cc8bbed784599574de0b4dc917e99ff438a6c6d5;hp=a3ec5a74537b2606f02163f574d3c6dcaff07362;hpb=dea2e7e9c8a159fba253863186d91d90930f17c6;p=unres.git

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index a3ec5a7..5b0fc35 100644
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -1873,228 +1873,3 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
         if(me.eq.king) close(irest2)
         return
         end
-c------------------------------------------
-      subroutine returnbox
-      include 'DIMENSIONS'
-      include 'mpif.h'
-      include 'COMMON.CONTROL'
-      include 'COMMON.VAR'
-      include 'COMMON.MD'
-#ifndef LANG0
-      include 'COMMON.LANGEVIN'
-#else
-      include 'COMMON.LANGEVIN.lang0'
-#endif
-      include 'COMMON.CHAIN'
-      include 'COMMON.DERIV'
-      include 'COMMON.GEO'
-      include 'COMMON.LOCAL'
-      include 'COMMON.INTERACT'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.NAMES'
-      include 'COMMON.TIME1'
-      include 'COMMON.REMD'
-      include 'COMMON.SETUP'
-      include 'COMMON.MUCA'
-      include 'COMMON.HAIRPIN'
-        j=1
-        chain_beg=1
-C        do i=1,nres
-C       write(*,*) 'initial', i,j,c(j,i)
-C        enddo
-        do i=1,nres-1
-         if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
-          chain_end=i
-          if (allareout.eq.1) then
-            ireturnval=int(c(j,i)/boxxsize)
-            if (c(j,i).le.0) ireturnval=ireturnval-1
-            do k=chain_beg,chain_end
-              c(j,k)=c(j,k)-ireturnval*boxxsize
-              c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
-            enddo
-           endif
-           chain_beg=i+1
-           allareout=1
-         else
-          if (int(c(j,i)/boxxsize).eq.0) allareout=0
-         endif
-        enddo
-         if (allareout.eq.1) then
-            ireturnval=int(c(j,i)/boxxsize)
-            if (c(j,i).le.0) ireturnval=ireturnval-1
-            do k=chain_beg,nres
-              c(j,k)=c(j,k)-ireturnval*boxxsize
-              c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
-            enddo
-          endif
-C NO JUMP 
-C        do i=1,nres
-C        write(*,*) 'befor no jump', i,j,c(j,i)
-C        enddo
-        nojumpval=0
-        do i=2,nres
-           if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
-             difference=abs(c(j,i-1)-c(j,i))
-C             print *,'diff', difference
-             if (difference.gt.boxxsize/2.0) then
-                if (c(j,i-1).gt.c(j,i)) then
-                  nojumpval=1
-                 else
-                   nojumpval=-1
-                 endif
-              else
-              nojumpval=0
-              endif
-              endif
-              c(j,i)=c(j,i)+nojumpval*boxxsize
-              c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
-         enddo
-       nojumpval=0
-        do i=2,nres
-           if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
-             difference=abs(c(j,i-1)-c(j,i))
-             if (difference.gt.boxxsize/2.0) then
-                if (c(j,i-1).gt.c(j,i)) then
-                  nojumpval=1
-                 else
-                   nojumpval=-1
-                 endif
-              else
-              nojumpval=0
-              endif
-             endif
-              c(j,i)=c(j,i)+nojumpval*boxxsize
-              c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
-         enddo
-
-C        do i=1,nres
-C        write(*,*) 'after no jump', i,j,c(j,i)
-C        enddo
-
-C NOW Y dimension
-        j=2
-        chain_beg=1
-        do i=1,nres-1
-         if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
-          chain_end=i
-          if (allareout.eq.1) then
-            ireturnval=int(c(j,i)/boxysize)
-            if (c(j,i).le.0) ireturnval=ireturnval-1
-            do k=chain_beg,chain_end
-              c(j,k)=c(j,k)-ireturnval*boxysize
-              c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
-            enddo
-           endif
-           chain_beg=i+1
-           allareout=1
-         else
-          if (int(c(j,i)/boxysize).eq.0) allareout=0
-         endif
-        enddo
-         if (allareout.eq.1) then
-            ireturnval=int(c(j,i)/boxysize)
-            if (c(j,i).le.0) ireturnval=ireturnval-1
-            do k=chain_beg,nres
-              c(j,k)=c(j,k)-ireturnval*boxysize
-              c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
-            enddo
-          endif
-        nojumpval=0
-        do i=2,nres
-           if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
-             difference=abs(c(j,i-1)-c(j,i))
-             if (difference.gt.boxysize/2.0) then
-                if (c(j,i-1).gt.c(j,i)) then
-                  nojumpval=1
-                 else
-                   nojumpval=-1
-                 endif
-              else
-              nojumpval=0
-              endif
-           endif
-              c(j,i)=c(j,i)+nojumpval*boxysize
-              c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
-         enddo
-      nojumpval=0
-        do i=2,nres
-           if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
-             difference=abs(c(j,i-1)-c(j,i))
-             if (difference.gt.boxysize/2.0) then
-                if (c(j,i-1).gt.c(j,i)) then
-                  nojumpval=1
-                 else
-                   nojumpval=-1
-                 endif
-              else
-              nojumpval=0
-              endif
-            endif
-              c(j,i)=c(j,i)+nojumpval*boxysize
-              c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
-         enddo
-
-        j=3
-        chain_beg=1
-        do i=1,nres-1
-         if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
-          chain_end=i
-          if (allareout.eq.1) then
-            ireturnval=int(c(j,i)/boxysize)
-            if (c(j,i).le.0) ireturnval=ireturnval-1
-            do k=chain_beg,chain_end
-              c(j,k)=c(j,k)-ireturnval*boxzsize
-              c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
-            enddo
-           endif
-           chain_beg=i+1
-           allareout=1
-         else
-          if (int(c(j,i)/boxzsize).eq.0) allareout=0
-         endif
-        enddo
-         if (allareout.eq.1) then
-            ireturnval=int(c(j,i)/boxzsize)
-            if (c(j,i).le.0) ireturnval=ireturnval-1
-            do k=chain_beg,nres
-              c(j,k)=c(j,k)-ireturnval*boxzsize
-              c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
-            enddo
-          endif
-        nojumpval=0
-        do i=2,nres
-           if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
-             difference=abs(c(j,i-1)-c(j,i))
-             if (difference.gt.(boxzsize/2.0)) then
-                if (c(j,i-1).gt.c(j,i)) then
-                  nojumpval=1
-                 else
-                   nojumpval=-1
-                 endif
-              else
-              nojumpval=0
-              endif
-            endif
-              c(j,i)=c(j,i)+nojumpval*boxzsize
-              c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
-         enddo
-       nojumpval=0
-        do i=2,nres
-           if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
-             difference=abs(c(j,i-1)-c(j,i))
-             if (difference.gt.boxzsize/2.0) then
-                if (c(j,i-1).gt.c(j,i)) then
-                  nojumpval=1
-                 else
-                   nojumpval=-1
-                 endif
-              else
-              nojumpval=0
-              endif
-            endif
-              c(j,i)=c(j,i)+nojumpval*boxzsize
-              c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
-         enddo
-
-        return
-        end