testing ssbond in cx
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Tue, 30 Apr 2013 07:08:54 +0000 (09:08 +0200)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Tue, 30 Apr 2013 07:08:54 +0000 (09:08 +0200)
source/xdrfpdb/src/xdrf2pdb.F

index c87e9ff..c33490b 100644 (file)
        print *,"potE",potE," uconst",uconst
 #ifdef NEWUNRES
        call xdrffloat(ixdrf, uconst_back, iret)
-#endif
        print *,"uconst_back",uconst_back
+#endif
        call xdrffloat(ixdrf, t_bath, iret)
        print *,"t_bath",t_bath
        call xdrfint(ixdrf, nss, iret) 
         call xdrfint(ixdrf, jhpb(j), iret)
        enddo
        print *,"nss",nss
+       print *,"   ",(ihpb(j),"-",jhpb(j),j=1,nss)
        call xdrfint(ixdrf, nfrag, iret)
        do i=1,nfrag
         call xdrffloat(ixdrf, qfrag(i), iret)