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wham
[unres.git]
/
source
/
wham
/
src-HCD
/
cxread.F
diff --git
a/source/wham/src-HCD/cxread.F
b/source/wham/src-HCD/cxread.F
index
cd29176
..
3f6c70b
100644
(file)
--- a/
source/wham/src-HCD/cxread.F
+++ b/
source/wham/src-HCD/cxread.F
@@
-17,7
+17,7
@@
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.PROT'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.PROT'
- character*64 nazwa,bprotfile_temp
+ character*256 nazwa,bprotfile_temp
real*4 rtime,rpotE,ruconst,rt_bath,rprop(maxQ)
double precision time
integer iret,itmp,itraj,ntraj
real*4 rtime,rpotE,ruconst,rt_bath,rprop(maxQ)
double precision time
integer iret,itmp,itraj,ntraj
@@
-69,8
+69,6
@@
c call flush(iout)
if (dyn_ss) then
call xdrfint(ixdrf, idssb(j), iret)
call xdrfint(ixdrf, jdssb(j), iret)
if (dyn_ss) then
call xdrfint(ixdrf, idssb(j), iret)
call xdrfint(ixdrf, jdssb(j), iret)
- idssb(j)=idssb(j)-nres
- jdssb(j)=jdssb(j)-nres
else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
@@
-171,8
+169,12
@@
c call flush(iout)
c(j,i+nres+nnt-1)=xoord(j,i+nres)
enddo
enddo
c(j,i+nres+nnt-1)=xoord(j,i+nres)
enddo
enddo
+c write (iout,*) "Before boxshift"
+c call flush(iout)
c Box shift
c Box shift
- call oligomer
+c call oligomer
+c write (iout,*) "After oligomer"
+c call flush(iout)
do i=1,nres
do j=1,3
xoord(j,i)=c(j,i)
do i=1,nres
do j=1,3
xoord(j,i)=c(j,i)
@@
-184,7
+186,8
@@
c Box shift
enddo
enddo
c end change
enddo
enddo
c end change
-
+c write (iout,*) "Before islice"
+c call flush(iout)
if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset
& .or. iset.eq.myparm)) then
ii=ii+1
if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset
& .or. iset.eq.myparm)) then
ii=ii+1