projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Wham po zmianach i dzialajac dla D aminokwasow i BEZ roznic energi ESTR.
[unres.git]
/
source
/
wham
/
src-M
/
contact.f
diff --git
a/source/wham/src-M/contact.f
b/source/wham/src-M/contact.f
index
40ed61d
..
91de1d4
100644
(file)
--- a/
source/wham/src-M/contact.f
+++ b/
source/wham/src-M/contact.f
@@
-29,10
+29,10
@@
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))
if (iti.le.0 .or. iti.gt.ntyp) cycle
do j=i+kkk,ien
if (iti.le.0 .or. iti.gt.ntyp) cycle
do j=i+kkk,ien
- itj=itype(j)
+ itj=iabs(itype(j))
if (itj.le.0 .or. itj.gt.ntyp) cycle
itypi=iti
itypj=itj
if (itj.le.0 .or. itj.gt.ntyp) cycle
itypi=iti
itypj=itj
@@
-94,7
+94,7
@@
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