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Merge branch 'multichain' of mmka:unres into multichain
[unres.git]
/
source
/
wham
/
src
/
cxread.F
diff --git
a/source/wham/src/cxread.F
b/source/wham/src/cxread.F
index
7bb2f6a
..
a662f7a
100644
(file)
--- a/
source/wham/src/cxread.F
+++ b/
source/wham/src/cxread.F
@@
-54,17
+54,31
@@
c print *,"bumbum"
do while (iret.gt.0)
#if (defined(AIX) && !defined(JUBL))
do while (iret.gt.0)
#if (defined(AIX) && !defined(JUBL))
+#ifdef DEBUG
+ write (iout,*) "ii",ii," itraj",itraj," it",it
+#endif
call xdrffloat_(ixdrf, rtime, iret)
call xdrffloat_(ixdrf, rtime, iret)
-c print *,"rtime",rtime," iret",iret
call xdrffloat_(ixdrf, rpotE, iret)
call xdrffloat_(ixdrf, rpotE, iret)
-c write (iout,*) "rpotE",rpotE," iret",iret
+#ifdef DEBUG
+ write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret
+#endif
call flush(iout)
call xdrffloat_(ixdrf, ruconst, iret)
call xdrffloat_(ixdrf, rt_bath, iret)
call xdrfint_(ixdrf, nss, iret)
call flush(iout)
call xdrffloat_(ixdrf, ruconst, iret)
call xdrffloat_(ixdrf, rt_bath, iret)
call xdrfint_(ixdrf, nss, iret)
+#ifdef DEBUG
+ write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
+#endif
do j=1,nss
do j=1,nss
+ 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)
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint_(ixdrf, nprop, iret)
if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
enddo
call xdrfint_(ixdrf, nprop, iret)
if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
@@
-73,16
+87,32
@@
c write (iout,*) "rpotE",rpotE," iret",iret
call xdrffloat_(ixdrf, rprop(i), iret)
enddo
#else
call xdrffloat_(ixdrf, rprop(i), iret)
enddo
#else
+#ifdef DEBUG
+ write (iout,*) "ii",ii," itraj",itraj," it",it
+#endif
call xdrffloat(ixdrf, rtime, iret)
call xdrffloat(ixdrf, rpotE, iret)
call xdrffloat(ixdrf, rtime, iret)
call xdrffloat(ixdrf, rpotE, iret)
-c write (iout,*) "rpotE",rpotE," iret",iret
+#ifdef DEBUG
+ write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret
+#endif
call flush(iout)
call xdrffloat(ixdrf, ruconst, iret)
call xdrffloat(ixdrf, rt_bath, iret)
call xdrfint(ixdrf, nss, iret)
call flush(iout)
call xdrffloat(ixdrf, ruconst, iret)
call xdrffloat(ixdrf, rt_bath, iret)
call xdrfint(ixdrf, nss, iret)
+#ifdef DEBUG
+ write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
+#endif
do j=1,nss
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j), iret)
+ call xdrfint(ixdrf, jdssb(j), iret)
+cc idssb(j)=idssb(j)-nres
+cc jdssb(j)=jdssb(j)-nres
+cc write(iout,*) idssb(j),jdssb(j)
+ else
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint(ixdrf, nprop, iret)
c write (iout,*) "nprop",nprop
enddo
call xdrfint(ixdrf, nprop, iret)
c write (iout,*) "nprop",nprop
@@
-102,9
+132,6
@@
c write (iout,*) "nprop",nprop
#endif
if (iret.eq.0) exit
itraj=mod(it,totraj(iR,iparm))
#endif
if (iret.eq.0) exit
itraj=mod(it,totraj(iR,iparm))
-#ifdef DEBUG
- write (iout,*) "ii",ii," itraj",itraj," it",it
-#endif
if (iset.eq.0) iset = 1
call flush(iout)
it=it+1
if (iset.eq.0) iset = 1
call flush(iout)
it=it+1