changes in parameter file and debug off

[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 3a1c47d..157baa9 100644 (file)
--- a/source/unres/src_MD-M/chainbuild.F
+++ b/source/unres/src_MD-M/chainbuild.F
@@ -19,6 +19,10 @@ C Set lprn=.true. for debugging
       perbox=.false.
       fail=.false.
       print *, 'enter chainbuild' 
+      call chainbuild_cart
+      return
+      end
+#ifdef DEBUG
       if (perbox) then
       cost=dcos(theta(3))
       sint=dsin(theta(3))
@@ -175,6 +179,7 @@ C
       endif
       return
       end
+#endif
 c-------------------------------------------------------------------------
       subroutine orig_frame
 C
@@ -411,11 +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
@@ -426,6 +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
@@ -486,6 +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
@@ -498,6 +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
@@ -547,6 +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
@@ -559,6 +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