Merge branch 'homology' of mmka.chem.univ.gda.pl:unres into homology

[unres.git] / source / unres / src_MD / geomout.F

diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F
index 0a46b14..ac2c759 100644 (file)
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -274,8 +274,13 @@ c----------------------------------------------------------------
       open(icart,file=cartname,access="append")
 #endif
       write (icart,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
-      write (icart,'(i4,$)')
+      if (dyn_ss) then
+       write (icart,'(i4,$)')
+     &   nss,(idssb(j)+nres,jdssb(j)+nres,j=1,nss)       
+      else
+       write (icart,'(i4,$)')
      &   nss,(ihpb(j),jhpb(j),j=1,nss)
+       endif
        write (icart,'(i4,20f7.4)') nfrag+npair+3*nfrag_back,
      & (qfrag(i),i=1,nfrag),(qpair(i),i=1,npair),
      & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
@@ -317,8 +322,13 @@ c-----------------------------------------------------------------
       call xdrffloat_(ixdrf, real(t_bath), iret)
       call xdrfint_(ixdrf, nss, iret) 
       do j=1,nss
+       if (dyn_ss) then
+        call xdrfint_(ixdrf, idssb(j)+nres, iret)
+        call xdrfint_(ixdrf, jdssb(j)+nres, iret)
+       else
         call xdrfint_(ixdrf, ihpb(j), iret)
         call xdrfint_(ixdrf, jhpb(j), iret)
+       endif
       enddo
       call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
       do i=1,nfrag
@@ -341,8 +351,13 @@ c-----------------------------------------------------------------
       call xdrffloat(ixdrf, real(t_bath), iret)
       call xdrfint(ixdrf, nss, iret) 
       do j=1,nss
+       if (dyn_ss) then
+        call xdrfint(ixdrf, idssb(j)+nres, iret)
+        call xdrfint(ixdrf, jdssb(j)+nres, iret)
+       else
         call xdrfint(ixdrf, ihpb(j), iret)
         call xdrfint(ixdrf, jhpb(j), iret)
+       endif
       enddo
       call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
       do i=1,nfrag
@@ -446,7 +461,7 @@ c-----------------------------------------------------------------
      &      (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
            write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
      &             +21*nfrag_back
-        elseif(hremd.gt.0) then
+        elseif(hremd.gt.0.or.homol_nset.gt.1) then
            write(line2,'(i5)') iset
            format2="a005"
         else
@@ -456,12 +471,12 @@ c-----------------------------------------------------------------
         if (print_compon) then
           if(itime.eq.0) then
            write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
-     &                                                     ",20a12)"
+     &                                                     ",100a12)"
            write (istat,format) "#","",
      &      (ename(print_order(i)),i=1,nprint_ene)
           endif
           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
-     &                                                     ",20f12.3)"
+     &                                                     ",100f12.3)"
           write (istat,format) line1,line2,
      &      (potEcomp(print_order(i)),i=1,nprint_ene)
         else