update

[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))
+#ifdef DEBUG
+      write (iout,*) "ii",ii," itraj",itraj," it",it
+#endif
       call xdrffloat_(ixdrf, rtime, iret)
-c      print *,"rtime",rtime," iret",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)
+#ifdef DEBUG
+      write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
+#endif
       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)
+       endif
       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
+#ifdef DEBUG
+      write (iout,*) "ii",ii," itraj",itraj," it",it
+#endif
       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)
+#ifdef DEBUG
+      write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
+#endif
       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)
+       endif
       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))
-#ifdef DEBUG
-      write (iout,*) "ii",ii," itraj",itraj," it",it
-#endif
       if (iset.eq.0) iset = 1
       call flush(iout)
       it=it+1