X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fcxread.F;h=d7dcbf8b52d16a7d551175773a839afe5a9ae995;hb=582d0baf775d8a72f8fd25bac504c98b7f927d86;hp=7bb2f6a84757a38e6334904b50c159db6fcc40b1;hpb=a45ce81aae2c857c30b821e39e45a7a08356de4d;p=unres.git

diff --git a/source/wham/src/cxread.F b/source/wham/src/cxread.F
index 7bb2f6a..d7dcbf8 100644
--- a/source/wham/src/cxread.F
+++ b/source/wham/src/cxread.F
@@ -5,6 +5,7 @@
       include 'DIMENSIONS.FREE'
       integer MaxTraj
       parameter (MaxTraj=2050)
+      include 'COMMON.CONTROL'
       include 'COMMON.CHAIN'
       include 'COMMON.INTERACT'
       include 'COMMON.NAMES'
@@ -17,7 +18,8 @@
       include 'COMMON.VAR'
       include 'COMMON.GEO'
       include 'COMMON.PROT'
-      character*64 nazwa,bprotfile_temp
+      character*64 nazwa
+      character*128 bprotfile_temp
       real*4 rtime,rpotE,ruconst,rt_bath,rprop(maxQ)
       double precision time
       integer iret,itmp,itraj,ntraj
@@ -54,35 +56,66 @@ 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) 
-     &  call xdrfint(ixdrf, iset, iret)
+      if (umbrella(iparm) .or. homol_nset.gt.1 .or. read_iset(iparm) 
+     &  .or. hamil_rep) 
+     &  call xdrfint_(ixdrf, iset, iret)
       do i=1,nprop
         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
@@ -94,7 +127,8 @@ c      write (iout,*) "nprop",nprop
         nprop_prev=nprop
       endif
       call flush(iout)
-      if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep) 
+      if (umbrella(iparm) .or. homol_nset.gt.1 .or. read_iset(iparm) 
+     &  .or. hamil_rep) 
      &  call xdrfint(ixdrf, iset, iret)
       do i=1,nprop
         call xdrffloat(ixdrf, rprop(i), iret)
@@ -102,9 +136,6 @@ 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
@@ -227,7 +258,7 @@ c            write (iout,*) "Opening file ",
 c     &          bprotfile_temp(:ilen(bprotfile_temp))
             islice1=islice
           endif
-          if (umbrella(iparm)) then
+          if (umbrella(iparm) .or. homol_nset.gt.1) then
             write(ientout,rec=ll(islice))
      &        ((xoord(l,k),l=1,3),k=1,nres),
      &        ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
@@ -250,6 +281,8 @@ c     &          bprotfile_temp(:ilen(bprotfile_temp))
      &        iR,iib,iparm
           endif
 #ifdef DEBUG
+          write (iout,*) " constr_homology",constr_homology,
+     &      " ll",ll(islice)," iset",iset
           call int_from_cart1(.false.)
           write (iout,*) "Writing conformation, record",ll(islice)
           write (iout,*) "Cartesian coordinates"