projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Wprowadzenie SCCOR dla wham-M
[unres.git]
/
source
/
wham
/
src-M
/
store_parm.F
diff --git
a/source/wham/src-M/store_parm.F
b/source/wham/src-M/store_parm.F
index
93c5b5e
..
0811726
100644
(file)
--- a/
source/wham/src-M/store_parm.F
+++ b/
source/wham/src-M/store_parm.F
@@
-226,16
+226,16
@@
c Store disulfide-bond parameters
v2ss_all(iparm)=v2ss
v3ss_all(iparm)=v3ss
c Store SC-backbone correlation parameters
v2ss_all(iparm)=v2ss
v3ss_all(iparm)=v3ss
c Store SC-backbone correlation parameters
- do i=1,nsccortyp
- do j=1,nsccortyp
+ do i=-nsccortyp,nsccortyp
+ do j=-nsccortyp,nsccortyp
- nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
+ nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
c do i=1,20
c do j=1,20
do l=1,3
do k=1,nterm_sccor(j,i)
c do i=1,20
c do j=1,20
do l=1,3
do k=1,nterm_sccor(j,i)
- v1sccor(k,l,j,i)=v1sccor_all(k,l,j,i,iparm)
- v2sccor(k,l,j,i)=v2sccor_all(k,l,j,i,iparm)
+ v1sccor_all(k,l,j,i,iparm)=v1sccor(k,l,j,i)
+ v2sccor_all(k,l,j,i,iparm)=v2sccor(k,l,j,i)
enddo
enddo
enddo
enddo
enddo
enddo
@@
-471,14
+471,14
@@
c Restore disulfide-bond parameters
v2ss=v2ss_all(iparm)
v3ss=v3ss_all(iparm)
c Restore SC-backbone correlation parameters
v2ss=v2ss_all(iparm)
v3ss=v3ss_all(iparm)
c Restore SC-backbone correlation parameters
- do i=1,nsccortyp
- do j=1,nsccortyp
+ do i=-nsccortyp,nsccortyp
+ do j=-nsccortyp,nsccortyp
- nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
+ nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
do l=1,3
do k=1,nterm_sccor(j,i)
do l=1,3
do k=1,nterm_sccor(j,i)
- v1sccor_all(k,l,j,i,iparm)=v1sccor(k,l,j,i)
- v2sccor_all(k,l,j,i,iparm)=v2sccor(k,l,j,i)
+ v1sccor(k,l,j,i)=v1sccor_all(k,l,j,i,iparm)
+ v2sccor(k,l,j,i)=v2sccor_all(k,l,j,i,iparm)
enddo
enddo
enddo
enddo
enddo
enddo