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trial for X-Cys-Cys-X sequences
[unres.git]
/
source
/
wham
/
src
/
molread_zs.F
diff --git
a/source/wham/src/molread_zs.F
b/source/wham/src/molread_zs.F
index
a7166b7
..
e97051d
100644
(file)
--- a/
source/wham/src/molread_zs.F
+++ b/
source/wham/src/molread_zs.F
@@
-52,15
+52,15
@@
C Convert sequence to numeric code
write (iout,'(20i4)') (itype(i),i=1,nres)
do i=1,nres-1
#ifdef PROCOR
write (iout,'(20i4)') (itype(i),i=1,nres)
do i=1,nres-1
#ifdef PROCOR
- if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
#else
#else
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
#endif
itel(i)=0
#ifdef PROCOR
#endif
itel(i)=0
#ifdef PROCOR
- else if (itype(i+1).ne.20) then
+ else if (iabs(itype(i+1)).ne.20) then
#else
#else
- else if (itype(i).ne.20) then
+ else if (iabs(itype(i)).ne.20) then
#endif
itel(i)=1
else
#endif
itel(i)=1
else
@@
-91,8
+91,8
@@
C Convert sequence to numeric code
nnt=1
nct=nres
nnt=1
nct=nres
- if (itype(1).eq.21) nnt=2
- if (itype(nres).eq.21) nct=nct-1
+ if (itype(1).eq.ntyp1) nnt=2
+ if (itype(nres).eq.ntyp1) nct=nct-1
write(iout,*) 'NNT=',NNT,' NCT=',NCT
c Read distance restraints
if (constr_dist.gt.0) then
write(iout,*) 'NNT=',NNT,' NCT=',NCT
c Read distance restraints
if (constr_dist.gt.0) then
@@
-205,7
+205,10
@@
C bridging residues.
endif
endif
if (ns.gt.0.and.dyn_ss) then
endif
endif
if (ns.gt.0.and.dyn_ss) then
+C /06/28/2013 Adasko:ns is number of Cysteins bonded also called half of
+C the bond
do i=nss+1,nhpb
do i=nss+1,nhpb
+C /06/28/2013 Adasko: nss number of full SS bonds
ihpb(i-nss)=ihpb(i)
jhpb(i-nss)=jhpb(i)
forcon(i-nss)=forcon(i)
ihpb(i-nss)=ihpb(i)
jhpb(i-nss)=jhpb(i)
forcon(i-nss)=forcon(i)
@@
-216,6
+219,7
@@
C bridging residues.
call hpb_partition
do i=1,ns
dyn_ss_mask(iss(i))=.true.
call hpb_partition
do i=1,ns
dyn_ss_mask(iss(i))=.true.
+C /06/28/2013 Adasko: dyn_ss_mask which Cysteins can form disulfidebond
c write(iout,*) i,iss(i),dyn_ss_mask(iss(i)),"ATU"
enddo
endif
c write(iout,*) i,iss(i),dyn_ss_mask(iss(i)),"ATU"
enddo
endif