From: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Date: Mon, 18 Jun 2012 10:46:01 +0000 (+0200)
Subject: Merge branch 'devel' of mmka:unres into devel
X-Git-Tag: v.3.3.0~5^2~238^2~10^2~1
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=babec4c681888e214510d01818186b2ab6bf49d9;hp=07a94dc22a47456c268f02fcc9bc05fede941f43;p=unres.git

Merge branch 'devel' of mmka:unres into devel
---

diff --git a/source/xdrfpdb/src/CMakeLists.txt b/source/xdrfpdb/src/CMakeLists.txt
index e10be1a..962d7fa 100644
--- a/source/xdrfpdb/src/CMakeLists.txt
+++ b/source/xdrfpdb/src/CMakeLists.txt
@@ -57,7 +57,7 @@ set(UNRES_XDRF_PP_SRC
 	xdrf2x.F	
 )
 
-set(CPPFLAGS "PROCOR -DUNRES -DMP -DMPI -DSPLITELE -DNEWUNRES" )
+set(CPPFLAGS "PROCOR -DUNRES -DSPLITELE -DNEWUNRES" )
 
 #=========================================
 # System specific flags
diff --git a/source/xdrfpdb/src/xdrf2pdb-m.F b/source/xdrfpdb/src/xdrf2pdb-m.F
index ce89680..a12edb8 100644
--- a/source/xdrfpdb/src/xdrf2pdb-m.F
+++ b/source/xdrfpdb/src/xdrf2pdb-m.F
@@ -106,9 +106,11 @@ c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
        call xdrffloat(ixdrf, t_bath, iret)
+       print *,"potE",potE," uconst",uconst," t_bath",t_bath
 #ifdef NEWUNRES
        call xdrffloat(ixdrf, uconst_back, iret)
 #endif
+       print *,"uconst_back",uconst_back
        call xdrfint(ixdrf, nss, iret) 
        do j=1,nss
         call xdrfint(ixdrf, ihpb(j), iret)
@@ -121,6 +123,7 @@ c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
        prec=10000.0
 
        isize=0
+       print *," call xdrf3coord"
        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)