projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Adding dyn_ss and triss potentials to src-M wham
[unres.git]
/
source
/
wham
/
src-M
/
molread_zs.F
diff --git
a/source/wham/src-M/molread_zs.F
b/source/wham/src-M/molread_zs.F
index
3e09be5
..
4462f2d
100644
(file)
--- a/
source/wham/src-M/molread_zs.F
+++ b/
source/wham/src-M/molread_zs.F
@@
-104,6
+104,9
@@
C Convert sequence to numeric code
write (iout,'(/a,i3,a)') 'The chain contains',ns,
& ' disulfide-bridging cysteines.'
write (iout,'(20i4)') (iss(i),i=1,ns)
write (iout,'(/a,i3,a)') 'The chain contains',ns,
& ' disulfide-bridging cysteines.'
write (iout,'(20i4)') (iss(i),i=1,ns)
+ if (dyn_ss) then
+ write(iout,*)"Running with dynamic disulfide-bond formation"
+ else
write (iout,'(/a/)') 'Pre-formed links are:'
do i=1,nss
i1=ihpb(i)-nres
write (iout,'(/a/)') 'Pre-formed links are:'
do i=1,nss
i1=ihpb(i)-nres
@@
-115,7
+118,22
@@
C Convert sequence to numeric code
& dhpb(i),ebr,forcon(i)
enddo
endif
& dhpb(i),ebr,forcon(i)
enddo
endif
+ endif
write (iout,'(a)')
write (iout,'(a)')
+ if (ns.gt.0.and.dyn_ss) then
+ do i=nss+1,nhpb
+ ihpb(i-nss)=ihpb(i)
+ jhpb(i-nss)=jhpb(i)
+ forcon(i-nss)=forcon(i)
+ dhpb(i-nss)=dhpb(i)
+ enddo
+ nhpb=nhpb-nss
+ nss=0
+ call hpb_partition
+ do i=1,ns
+ dyn_ss_mask(iss(i))=.true.
+ enddo
+ endif
return
end
c-----------------------------------------------------------------------------
return
end
c-----------------------------------------------------------------------------
@@
-154,10
+172,12
@@
C Check whether the specified bridging residues are cystines.
do i=1,ns
if (itype(iss(i)).ne.1) then
write (iout,'(2a,i3,a)')
do i=1,ns
if (itype(iss(i)).ne.1) then
write (iout,'(2a,i3,a)')
- & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
+ & 'Do you REALLY think that the residue ',
+ & restyp(itype(iss(i))),i,
& ' can form a disulfide bridge?!!!'
write (*,'(2a,i3,a)')
& ' can form a disulfide bridge?!!!'
write (*,'(2a,i3,a)')
- & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
+ & 'Do you REALLY think that the residue ',
+ & restyp(itype(iss(i))),i,
& ' can form a disulfide bridge?!!!'
stop
endif
& ' can form a disulfide bridge?!!!'
stop
endif