From 00ec1395d11270dd52fedc528faab1e191bd2ac4 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Wed, 10 Sep 2014 16:23:12 +0200 Subject: [PATCH] correction of xdrf2pdb --- source/xdrfpdb/src-M/xdrf2pdb.F | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) 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 -- 1.7.9.5