X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMREMD.F;h=d9ddba2bf8a0f1b6c78fe26b3d6f44d297c262f8;hb=a1bbedcfb50a59f5ae082fe9016af63119b205cc;hp=d55a95b294015498eed60a0a09fd1fa73a6cd071;hpb=0d0c28ca14abcf99ccb778cdba15a9646736571d;p=unres.git

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index d55a95b..d9ddba2 100644
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -525,7 +525,8 @@ c Variable time step algorithm.
               ugamma_cache(i,ntwx_cache)=ugamma(i)
               uscdiff_cache(i,ntwx_cache)=uscdiff(i)
             enddo
-
+C            print *,'przed returnbox'
+            call returnbox
             do i=1,nres*2
              do j=1,3
               c_cache(j,i,ntwx_cache)=c(j,i)
@@ -1861,4 +1862,228 @@ 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,k)=c(j,k)+nojumpval*boxxsize
+              c(j,k+nres)=c(j,k+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,k)=c(j,k)+nojumpval*boxxsize
+              c(j,k+nres)=c(j,k+nres)+nojumpval*boxxsize
+         enddo
+
+        do i=1,nres
+        write(*,*) 'after no jump', i,j,c(j,i)
+        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,k)=c(j,k)+nojumpval*boxysize
+              c(j,k+nres)=c(j,k+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,k)=c(j,k)+nojumpval*boxysize
+              c(j,k+nres)=c(j,k+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,k)=c(j,k)+nojumpval*boxzsize
+              c(j,k+nres)=c(j,k+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,k)=c(j,k)+nojumpval*boxzsize
+              c(j,k+nres)=c(j,k+nres)+nojumpval*boxzsize
+         enddo
+
+        return
+        end