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update
[unres.git]
/
source
/
unres
/
src_MD-M-SAXS-homology
/
gen_rand_conf.F
diff --git
a/source/unres/src_MD-M-SAXS-homology/gen_rand_conf.F
b/source/unres/src_MD-M-SAXS-homology/gen_rand_conf.F
index
cf4c6d2
..
8f98ffc
100644
(file)
--- a/
source/unres/src_MD-M-SAXS-homology/gen_rand_conf.F
+++ b/
source/unres/src_MD-M-SAXS-homology/gen_rand_conf.F
@@
-846,6
+846,7
@@
c print *,'>>overlap_sc nnt=',nnt,' nct=',nct
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
itypi1=iabs(itype(i+1))
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
itypi1=iabs(itype(i+1))
+ if (itypi.eq.ntyp1) cycle
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
@@
-858,6
+859,8
@@
c
do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(itype(j))
do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+c write (iout,*) "i,j",i,j," itypi,itypj",itypi,itypj
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)