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Finding undefined tua...
[unres.git]
/
source
/
unres
/
src_MD
/
readrtns.F
diff --git
a/source/unres/src_MD/readrtns.F
b/source/unres/src_MD/readrtns.F
index
10cde78
..
b861fdb
100644
(file)
--- a/
source/unres/src_MD/readrtns.F
+++ b/
source/unres/src_MD/readrtns.F
@@
-940,8
+940,8
@@
C 10/03/12 Adam: Recalculate coordinates with new side chain positions
call chainbuild
endif
C Following 2 lines for diagnostics; comment out if not needed
call chainbuild
endif
C Following 2 lines for diagnostics; comment out if not needed
- write (iout,*) "After sideadd"
- call intout
+c write (iout,*) "After sideadd"
+c call intout
endif
if (indpdb.eq.0) then
C Read sequence if not taken from the pdb file.
endif
if (indpdb.eq.0) then
C Read sequence if not taken from the pdb file.
@@
-1251,18
+1251,6
@@
C Generate distance constraints, if the PDB structure is to be regularized.
write (iout,'(20i4)') (iss(i),i=1,ns)
if (dyn_ss) then
write(iout,*)"Running with dynamic disulfide-bond formation"
write (iout,'(20i4)') (iss(i),i=1,ns)
if (dyn_ss) then
write(iout,*)"Running with dynamic disulfide-bond formation"
- 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
else
write (iout,'(/a/)') 'Pre-formed links are:'
do i=1,nss
else
write (iout,'(/a/)') 'Pre-formed links are:'
do i=1,nss
@@
-1270,14
+1258,27
@@
C Generate distance constraints, if the PDB structure is to be regularized.
i2=jhpb(i)-nres
it1=itype(i1)
it2=itype(i2)
i2=jhpb(i)-nres
it1=itype(i1)
it2=itype(i2)
- if (me.eq.king.or..not.out1file)
- & write (iout,'(2a,i3,3a,i3,a,3f10.3)')
+ write (iout,'(2a,i3,3a,i3,a,3f10.3)')
& restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
& ebr,forcon(i)
enddo
write (iout,'(a)')
endif
endif
& restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
& ebr,forcon(i)
enddo
write (iout,'(a)')
endif
endif
+ 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
if (i2ndstr.gt.0) call secstrp2dihc
c call geom_to_var(nvar,x)
c call etotal(energia(0))
if (i2ndstr.gt.0) call secstrp2dihc
c call geom_to_var(nvar,x)
c call etotal(energia(0))
@@
-1356,7
+1357,8
@@
C Check whether the specified bridging residues are cystines.
C Read preformed bridges.
if (ns.gt.0) then
read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
C Read preformed bridges.
if (ns.gt.0) then
read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
- write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
+ if(fg_rank.eq.0)
+ & write(iout,*)'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
if (nss.gt.0) then
nhpb=nss
C Check if the residues involved in bridges are in the specified list of
if (nss.gt.0) then
nhpb=nss
C Check if the residues involved in bridges are in the specified list of
@@
-2484,7
+2486,7
@@
c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
if (wfrag_(i).gt.0.0d0) then
do j=ifrag_(1,i),ifrag_(2,i)-1
do k=j+1,ifrag_(2,i)
if (wfrag_(i).gt.0.0d0) then
do j=ifrag_(1,i),ifrag_(2,i)-1
do k=j+1,ifrag_(2,i)
- write (iout,*) "j",j," k",k
+c write (iout,*) "j",j," k",k
ddjk=dist(j,k)
if (constr_dist.eq.1) then
nhpb=nhpb+1
ddjk=dist(j,k)
if (constr_dist.eq.1) then
nhpb=nhpb+1