Changeset 59ddad for molecuilder/src

Timestamp:

May 9, 2008, 12:50:42 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

2700f5e

Parents:

0421a3

Message:

joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA

Location:

molecuilder/src

Files:

• Makefile.am (modified) (1 diff)
• joiner.cpp (modified) (2 diffs)

molecuilder/src/Makefile.am

@@ -6 +6 @@
 molecuilder_DATA = elements.db valence.db       orbitals.db Hbonddistance.db Hbondangle.db
 molecuilder_SOURCES =  ${SOURCE} ${HEADER}
-joiner_SOURCES = joiner.cpp parser.cpp helpers.cpp verbose.cpp helpers.hpp parser.hpp
+joiner_SOURCES = joiner.cpp parser.cpp helpers.cpp verbose.cpp helpers.hpp parser.hpp datacreator.cpp datacreator.hpp
 analyzer_SOURCES = analyzer.cpp parser.cpp datacreator.cpp helpers.cpp verbose.cpp helpers.hpp parser.hpp datacreator.hpp 
 molecuilder_CXXFLAGS = -march=nocona -Wall -DBIGENDIAN=0

molecuilder/src/joiner.cpp

@@ -8 +8 @@
 //============================ INCLUDES ===========================
 
+#include "datacreator.hpp" 
 #include "helpers.hpp" 
 #include "parser.hpp" 
@@ -96 +97 @@
   prefix << argv[2] << ForceFragmentSuffix;
   if (!ForceFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+  if (!CreateDataFragment(EnergyFragments, KeySet, argv[1], FRAGMENTPREFIX ENERGYPERFRAGMENT, "fragment energy versus the Fragment No", "today", CreateEnergy)) return 1;
 
   // write last matrices as fragments into central dir (not subdir as above), for analyzer to know index bounds