Adam's changes to wham and cluster following previous commit

[unres.git] / source / wham / src / cxread.F

diff --git a/source/wham/src/cxread.F b/source/wham/src/cxread.F
index a662f7a..d7dcbf8 100644 (file)
--- 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
@@ -81,8 +83,9 @@ c      print *,"bumbum"
        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
@@ -124,7 +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)
@@ -254,7 +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),
@@ -277,6 +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"