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Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
[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
4c1e4b9
..
5b74f87
100644
(file)
--- a/
source/unres/src_MD/readrtns.F
+++ b/
source/unres/src_MD/readrtns.F
@@
-893,6
+893,9
@@
c print *,'Finished reading pdb data'
call contact(.false.,ncont_ref,icont_ref,co)
if (sideadd) then
call contact(.false.,ncont_ref,icont_ref,co)
if (sideadd) then
+C Following 2 lines for diagnostics; comment out if not needed
+ write (iout,*) "Before sideadd"
+ call intout
if(me.eq.king.or..not.out1file)
& write(iout,*)'Adding sidechains'
maxsi=1000
if(me.eq.king.or..not.out1file)
& write(iout,*)'Adding sidechains'
maxsi=1000
@@
-909,7
+912,12
@@
c print *,'Finished reading pdb data'
& i,' after ',nsi,' trials'
endif
enddo
& i,' after ',nsi,' trials'
endif
enddo
+C 10/03/12 Adam: Recalculate coordinates with new side chain positions
+ call chainbuild
endif
endif
+C Following 2 lines for diagnostics; comment out if not needed
+ write (iout,*) "After sideadd"
+ 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.
@@
-930,8
+938,8
@@
C Assign initial virtual bond lengths
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
- vbld(i+nres)=dsc(iabs(itype(i)))
- vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
+ vbld(i+nres)=dsc(itype(i))
+ vbld_inv(i+nres)=dsc_inv(itype(i))
c write (iout,*) "i",i," itype",itype(i),
c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
enddo
c write (iout,*) "i",i," itype",itype(i),
c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
enddo
@@
-1095,8
+1103,8
@@
czscore call geom_to_var(nvar,coord_exp_zs(1,1))
c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
if (constr_dist.gt.0) then
call read_dist_constr
c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
if (constr_dist.gt.0) then
call read_dist_constr
- call hpb_partition
endif
endif
+ if (nhpb.gt.0) call hpb_partition
c write (iout,*) "After read_dist_constr nhpb",nhpb
c call flush(iout)
if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
c write (iout,*) "After read_dist_constr nhpb",nhpb
c call flush(iout)
if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
@@
-1151,7
+1159,6
@@
C initial geometry.
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
- if (itype(i).le.0) omeg(i)=-omeg(i)
enddo
else
if(me.eq.king.or..not.out1file)
enddo
else
if(me.eq.king.or..not.out1file)