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Introduction of PBC to cluster energy and reading, turn off wham one of the debug
[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
332a2f7
..
38c79cc
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.
@@
-972,9
+972,9
@@
c print *,nres
c print '(20i4)',(itype(i),i=1,nres)
do i=1,nres
#ifdef PROCOR
c print '(20i4)',(itype(i),i=1,nres)
do i=1,nres
#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
@@
-1037,8
+1037,8
@@
C 8/13/98 Set limits to generating the dihedral angles
#endif
nct=nres
cd print *,'NNT=',NNT,' NCT=',NCT
#endif
nct=nres
cd print *,'NNT=',NNT,' NCT=',NCT
- 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
if (pdbref) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3)') 'nsup=',nsup
if (pdbref) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3)') 'nsup=',nsup
@@
-1357,7
+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
@@
-1951,7
+1952,12
@@
c----------------------------------------------------------------------------
do i=1,dim
tablica(i)=default
enddo
do i=1,dim
tablica(i)=default
enddo
+#ifdef G77
+ aux=lancuch(:ilen(lancuch))//"="
+ iread=index(rekord,aux)
+#else
iread=index(rekord,lancuch(:ilen(lancuch))//"=")
iread=index(rekord,lancuch(:ilen(lancuch))//"=")
+#endif
if (iread.eq.0) return
iread=iread+ilen(lancuch)+1
read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
if (iread.eq.0) return
iread=iread+ilen(lancuch)+1
read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
@@
-1969,7
+1975,12
@@
c----------------------------------------------------------------------------
do i=1,dim
tablica(i)=default
enddo
do i=1,dim
tablica(i)=default
enddo
+#ifdef G77
+ aux=lancuch(:ilen(lancuch))//"="
+ iread=index(rekord,aux)
+#else
iread=index(rekord,lancuch(:ilen(lancuch))//"=")
iread=index(rekord,lancuch(:ilen(lancuch))//"=")
+#endif
if (iread.eq.0) return
iread=iread+ilen(lancuch)+1
read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
if (iread.eq.0) return
iread=iread+ilen(lancuch)+1
read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
@@
-2485,7
+2496,7
@@
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
@@
-2610,12
+2621,14
@@
c------------------------------------------------------------------------------
include "DIMENSIONS"
include "COMMON.IOUNITS"
character*(*) source
include "DIMENSIONS"
include "COMMON.IOUNITS"
character*(*) source
+ character* 256 tmpfile
integer ilen
external ilen
integer ilen
external ilen
+ tmpfile=source(:ilen(source))
write (*,*) "Moving ",source(:ilen(source)),
& " from temporary directory to working directory"
write (*,*) "Moving ",source(:ilen(source)),
& " from temporary directory to working directory"
- write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir
- call system("/bin/mv "//source(:ilen(source))//" "//curdir)
+ write (*,*) "/bin/mv "//tmpfile//" "//curdir
+ call system("/bin/mv "//tmpfile//" "//curdir)
return
end
c------------------------------------------------------------------------------
return
end
c------------------------------------------------------------------------------