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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'
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
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
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(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
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 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
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(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
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(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
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(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
endif
chain_beg=i+1
allareout=1