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introduction of different ftors for each site
[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
885c57b
..
061ae05
100644
(file)
--- a/
source/wham/src-M/molread_zs.F
+++ b/
source/wham/src-M/molread_zs.F
@@
-52,34
+52,40
@@
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
itel(i)=2
endif
enddo
#endif
itel(i)=1
else
itel(i)=2
endif
enddo
+ write (iout,*) "ITEL"
+ do i=1,nres-1
+ write (iout,*) i,itype(i),itel(i)
+ enddo
call read_bridge
if (with_dihed_constr) then
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
call read_bridge
if (with_dihed_constr) then
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
- read (inp,*) ftors
- write (iout,*) 'FTORS',ftors
- read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+C read (inp,*) ftors
+C write (iout,*) 'FTORS',ftors
+ read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i),
+ & i=1,ndih_constr)
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
- write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+ write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i),
+ & ftors(i)
enddo
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
enddo
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
@@
-91,8
+97,8
@@
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
call setup_var
call init_int_table
write(iout,*) 'NNT=',NNT,' NCT=',NCT
call setup_var
call init_int_table
@@
-100,6
+106,9
@@
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
@@
-111,7
+120,22
@@
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-----------------------------------------------------------------------------
@@
-150,10
+174,12
@@
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