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adding the homology
[unres4.git]
/
source
/
unres
/
io_config.F90
diff --git
a/source/unres/io_config.F90
b/source/unres/io_config.F90
index
c2f62bb
..
44ec36c
100644
(file)
--- a/
source/unres/io_config.F90
+++ b/
source/unres/io_config.F90
@@
-6044,6
+6044,7
@@
return
end subroutine write_stat_thread
!-----------------------------------------------------------------------------
return
end subroutine write_stat_thread
!-----------------------------------------------------------------------------
+#endif
subroutine readpdb_template(k)
! Read the PDB file for read_constr_homology with read2sigma
! and convert the peptide geometry into virtual-chain geometry.
subroutine readpdb_template(k)
! Read the PDB file for read_constr_homology with read2sigma
! and convert the peptide geometry into virtual-chain geometry.
@@
-6094,8
+6095,14
@@
ires_old=ires+2
itype(ires_old-1,1)=ntyp1
iterter(ires_old-1)=1
ires_old=ires+2
itype(ires_old-1,1)=ntyp1
iterter(ires_old-1)=1
+#if defined(WHAM_RUN) || defined(CLUSTER)
+ if (ires_old.lt.nres) then
+#endif
itype(ires_old,1)=ntyp1
iterter(ires_old)=1
itype(ires_old,1)=ntyp1
iterter(ires_old)=1
+#if defined(WHAM_RUN) || defined(CLUSTER)
+ endif
+#endif
ibeg=2
! write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
ibeg=2
! write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
@@
-6203,6
+6210,7
@@
! Calculate dummy residue coordinates inside the "chain" of a multichain
! system
nres=ires
! Calculate dummy residue coordinates inside the "chain" of a multichain
! system
nres=ires
+ write(2,*) "tutaj",ires,nres
do i=2,nres-1
! write (iout,*) i,itype(i),itype(i+1)
if (itype(i,1).eq.ntyp1.and.iterter(i).eq.1) then
do i=2,nres-1
! write (iout,*) i,itype(i),itype(i+1)
if (itype(i,1).eq.ntyp1.and.iterter(i).eq.1) then
@@
-6370,6
+6378,6
@@
return
end subroutine readpdb_template
!-----------------------------------------------------------------------------
return
end subroutine readpdb_template
!-----------------------------------------------------------------------------
-#endif
+!#endif
!-----------------------------------------------------------------------------
end module io_config
!-----------------------------------------------------------------------------
end module io_config