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Merge branch 'multichain' of mmka:unres into multichain
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
a5d1e86
..
439fb81
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-3064,6
+3064,10
@@
C
C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
do i=iturn3_start,iturn3_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
do i=iturn3_start,iturn3_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+ & .or.((i+4).gt.nres)
+ & .or.((i-1).le.0)
+C end of changes by Ana
& .or. itype(i+2).eq.ntyp1
& .or. itype(i+3).eq.ntyp1) cycle
if(i.gt.1)then
& .or. itype(i+2).eq.ntyp1
& .or. itype(i+3).eq.ntyp1) cycle
if(i.gt.1)then
@@
-3094,6
+3098,10
@@
C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
enddo
do i=iturn4_start,iturn4_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
enddo
do i=iturn4_start,iturn4_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+ & .or.((i+5).gt.nres)
+ & .or.((i-1).le.0)
+C end of changes suggested by Ana
& .or. itype(i+3).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
& .or. itype(i+5).eq.ntyp1
& .or. itype(i+3).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
& .or. itype(i+5).eq.ntyp1
@@
-3157,6
+3165,10
@@
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
do i=iatel_s,iatel_e
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
c
do i=iatel_s,iatel_e
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+ & .or.((i+2).gt.nres)
+ & .or.((i-1).le.0)
+C end of changes by Ana
& .or. itype(i+2).eq.ntyp1
& .or. itype(i-1).eq.ntyp1
& ) cycle
& .or. itype(i+2).eq.ntyp1
& .or. itype(i-1).eq.ntyp1
& ) cycle
@@
-3210,6
+3222,10
@@
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
c write (iout,*) i,j,itype(i),itype(j)
if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
do j=ielstart(i),ielend(i)
c write (iout,*) i,j,itype(i),itype(j)
if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+ & .or.((j+2).gt.nres)
+ & .or.((j-1).le.0)
+C end of changes by Ana
& .or.itype(j+2).eq.ntyp1
& .or.itype(j-1).eq.ntyp1
&) cycle
& .or.itype(j+2).eq.ntyp1
& .or.itype(j-1).eq.ntyp1
&) cycle