X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fxdrfpdb%2Fxdrf2pdb-m.F90;h=fe6eea78cdecc8278163e8cffec615672269103e;hb=refs%2Fheads%2FUCGM;hp=f254b2568c3ab7622618bc2ce7669c040cca5ed7;hpb=0f5304c0d44e3ec4d6538de7d274c4b1a1930049;p=unres4.git

diff --git a/source/xdrfpdb/xdrf2pdb-m.F90 b/source/xdrfpdb/xdrf2pdb-m.F90
index f254b25..fe6eea7 100644
--- a/source/xdrfpdb/xdrf2pdb-m.F90
+++ b/source/xdrfpdb/xdrf2pdb-m.F90
@@ -119,10 +119,14 @@
        kk = kk + 1
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
+!#ifdef NEWUNRES
+!       call xdrffloat(ixdrf, uconst_back, iret)
+!#endif
+       call xdrffloat(ixdrf, t_bath, iret)
 #ifdef NEWUNRES
        call xdrffloat(ixdrf, uconst_back, iret)
 #endif
-       call xdrffloat(ixdrf, t_bath, iret)
+
        call xdrfint(ixdrf, nss, iret) 
        do j=1,nss
         call xdrfint(ixdrf, ihpb(j), iret)
@@ -137,8 +141,9 @@
        isize=0
        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 
-
-!       write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
+       print *,"search here"
+       write (*,'(e15.8,2e15.5,2f12.5)') time,potE,uconst,t_bath,&
+        uconst_back
 !       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 !       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
        do j=1,isize
@@ -162,7 +167,8 @@
          enddo
          call returnbox
          etot=potE
-         write (tytul,'(a,i6)') "Structure",kk
+!         write (tytul,'(a,i6)') "Structure",kk
+         write (tytul,'(a,i6,a,f8.3)') "Structure",kk,"Temp",t_bath
          call pdbout(etot,tytul,9)
        endif
       enddo