From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Wed, 10 Sep 2014 14:23:12 +0000 (+0200)
Subject: correction of xdrf2pdb
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=00ec1395d11270dd52fedc528faab1e191bd2ac4

correction of xdrf2pdb
---

diff --git a/source/xdrfpdb/src-M/xdrf2pdb.F b/source/xdrfpdb/src-M/xdrf2pdb.F
index c87e9ff..ff7e1f6 100644
--- a/source/xdrfpdb/src-M/xdrf2pdb.F
+++ b/source/xdrfpdb/src-M/xdrf2pdb.F
@@ -106,18 +106,22 @@
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
        print *,"potE",potE," uconst",uconst
-#ifdef NEWUNRES
-       call xdrffloat(ixdrf, uconst_back, iret)
-#endif
-       print *,"uconst_back",uconst_back
        call xdrffloat(ixdrf, t_bath, iret)
        print *,"t_bath",t_bath
+C#ifdef NEWUNRES
+       call xdrffloat(ixdrf, uconst_back, iret)
+C#endif
+       print *,"uconst_back",uconst_back
+C       call xdrffloat(ixdrf, t_bath, iret)
+C       print *,"t_bath",t_bath
        call xdrfint(ixdrf, nss, iret) 
        do j=1,nss
         call xdrfint(ixdrf, ihpb(j), iret)
         call xdrfint(ixdrf, jhpb(j), iret)
        enddo
        print *,"nss",nss
+C       call xdrffloat(ixdrf, t_bath, iret)
+C       print *,"t_bath",t_bath
        call xdrfint(ixdrf, nfrag, iret)
        do i=1,nfrag
         call xdrffloat(ixdrf, qfrag(i), iret)
@@ -150,7 +154,7 @@ c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
            enddo
          enddo
          etot=potE
-         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