[ViewVC] Diff of: OpenMD/trunk/src/UseTheForce/DUFF.cpp

Comparing trunk/src/UseTheForce/DUFF.cpp (file contents):
Revision 802 by chuckv, Thu Dec 8 15:38:49 2005 UTC vs.
Revision 1269 by gezelter, Tue Jul 1 13:28:23 2008 UTC

#	Line 45 \| Line 45
45		#include "UseTheForce/DarkSide/sticky_interface.h"
46		#include "UseTheForce/DarkSide/gb_interface.h"
47		#include "UseTheForce/ForceFieldFactory.hpp"
48	+	#include "io/BaseAtomTypesSectionParser.hpp"
49		#include "io/DirectionalAtomTypesSectionParser.hpp"
50		#include "io/AtomTypesSectionParser.hpp"
51		#include "io/LennardJonesAtomTypesSectionParser.hpp"
#	Line 81 \| Line 82 \| namespace oopse {
82		//BendTypesSectionParser and TorsionTypesSectionParser are not important.
83		spMan_.push_back(new OptionSectionParser(forceFieldOptions_));
84		spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_));
85	+	spMan_.push_back(new BaseAtomTypesSectionParser());
86		spMan_.push_back(new AtomTypesSectionParser());
87		spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
88		spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_));
#	Line 96 \| Line 98 \| namespace oopse {
98
99		void DUFF::parse(const std::string& filename) {
100		ifstrstream* ffStream;
101	+	bool hasGBtypes;
102	+
103		ffStream = openForceFieldFile(filename);
104
105		spMan_.parse(ffStream, this);
#	Line 113 \| Line 117 \| namespace oopse {
117		at->complete();
118		}
119
120	+	hasGBtypes = false;
121	+	for (at = atomTypeCont_.beginType(i); at != NULL;
122	+	at = atomTypeCont_.nextType(i)) {
123	+	if (at->isGayBerne())
124	+	hasGBtypes = true;
125	+	}
126	+
127		int isError = 0;
128
129	+	if (hasGBtypes) {
130	+	completeGBFF(&isError);
131	+	}
132	+
133		delete ffStream;
134
135		}

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