Merge branch 'AFM' into multichain

[unres.git] / source / unres / src_MD-M / chainbuild.F

diff --git a/source/unres/src_MD-M/chainbuild.F b/source/unres/src_MD-M/chainbuild.F
index 79e3c42..157baa9 100644 (file)
--- a/source/unres/src_MD-M/chainbuild.F
+++ b/source/unres/src_MD-M/chainbuild.F
@@ -416,11 +416,17 @@ c------------------------------------------
       include 'COMMON.SETUP'
       include 'COMMON.MUCA'
       include 'COMMON.HAIRPIN'
+C change suggested by Ana - begin
+      integer allareout
+C change suggested by Ana - end
         j=1
         chain_beg=1
 C        do i=1,nres
 C       write(*,*) 'initial', i,j,c(j,i)
 C        enddo
+C change suggested by Ana - begin
+        allareout=1
+C change suggested by Ana -end
         do i=1,nres-1
          if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
           chain_end=i
@@ -431,6 +437,10 @@ C        enddo
               c(j,k)=c(j,k)-ireturnval*boxxsize
               c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
             enddo
+C Suggested by Ana
+            if (chain_beg.eq.1) 
+     &      dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
+C Suggested by Ana -end
            endif
            chain_beg=i+1
            allareout=1
@@ -491,6 +501,9 @@ C        write(*,*) 'after no jump', i,j,c(j,i)
 C        enddo
 
 C NOW Y dimension
+C suggesed by Ana begins
+        allareout=1
+C suggested by Ana ends
         j=2
         chain_beg=1
         do i=1,nres-1
@@ -503,6 +516,10 @@ C NOW Y dimension
               c(j,k)=c(j,k)-ireturnval*boxysize
              c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
             enddo
+C Suggested by Ana
+            if (chain_beg.eq.1)
+     &      dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
+C Suggested by Ana -end
            endif
            chain_beg=i+1
            allareout=1
@@ -552,6 +569,10 @@ C NOW Y dimension
               c(j,i)=c(j,i)+nojumpval*boxysize
               c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
          enddo
+C Now Z dimension
+C Suggested by Ana -begins
+        allareout=1
+C Suggested by Ana -ends
        j=3
         chain_beg=1
         do i=1,nres-1
@@ -564,6 +585,10 @@ C NOW Y dimension
               c(j,k)=c(j,k)-ireturnval*boxzsize
               c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
             enddo
+C Suggested by Ana
+            if (chain_beg.eq.1)
+     &      dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
+C Suggested by Ana -end
            endif
            chain_beg=i+1
            allareout=1