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intoduction of quartic restrains in multichain, bugfix in single chain
[unres.git]
/
source
/
wham
/
src
/
contact.f
diff --git
a/source/wham/src/contact.f
b/source/wham/src/contact.f
index
5b05d57
..
fb5a57b
100644
(file)
--- a/
source/wham/src/contact.f
+++ b/
source/wham/src/contact.f
@@
-29,9
+29,9
@@
endif
110 format (a,'(',i3,')',9f8.3)
do i=ist,ien-kkk
endif
110 format (a,'(',i3,')',9f8.3)
do i=ist,ien-kkk
- iti=itype(i)
+ iti=iabs(itype(i))
do j=i+kkk,ien
do j=i+kkk,ien
- itj=itype(j)
+ itj=iabs(itype(j))
itypi=iti
itypj=itj
xj = c(1,nres+j)-c(1,nres+i)
itypi=iti
itypj=itj
xj = c(1,nres+j)-c(1,nres+i)
@@
-92,7
+92,7
@@
c & csc
it2=itype(i2)
write (iout,'(i3,2x,a,i4,2x,a,i4,5f8.3,3f10.5)')
& i,restyp(it1),i1,restyp(it2),i2,cscore(i),
it2=itype(i2)
write (iout,'(i3,2x,a,i4,2x,a,i4,5f8.3,3f10.5)')
& i,restyp(it1),i1,restyp(it2),i2,cscore(i),
- & sc_cutoff(it1,it2),ddsc(i),ddla(i),ddlb(i),
+ & sc_cutoff(iabs(it1),iabs(it2)),ddsc(i),ddla(i),ddlb(i),
& omt1(i),omt2(i),omt12(i)
enddo
endif
& omt1(i),omt2(i),omt12(i)
enddo
endif