[ViewVC] Diff of: group/trunk/OOPSE-4/src/UseTheForce/EAM

Comparing trunk/OOPSE-4/src/UseTheForce/EAM_FF.cpp (file contents):
Revision 3434 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 3435 by gezelter, Wed Jul 16 02:07:09 2008 UTC

#	Line 45 \| Line 45
45		#include "UseTheForce/DarkSide/sticky_interface.h"
46		#include "UseTheForce/ForceFieldFactory.hpp"
47		#include "io/DirectionalAtomTypesSectionParser.hpp"
48	+	#include "io/BaseAtomTypesSectionParser.hpp"
49		#include "io/AtomTypesSectionParser.hpp"
50		#include "io/LennardJonesAtomTypesSectionParser.hpp"
51		#include "io/ChargeAtomTypesSectionParser.hpp"
#	Line 76 \| Line 77 \| namespace oopse {
77		//The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are
78		//not important.
79		spMan_.push_back(new OptionSectionParser(forceFieldOptions_));
80	+	spMan_.push_back(new BaseAtomTypesSectionParser());
81		spMan_.push_back(new AtomTypesSectionParser());
82		spMan_.push_back(new EAMAtomTypesSectionParser(forceFieldOptions_));
83
#	Line 92 \| Line 94 \| namespace oopse {
94		AtomType* at;
95
96		for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
97	+	// useBase sets the responsibilities, and these have to be done
98	+	// after the atomTypes and Base types have all been scanned:
99	+
100	+	std::vector<AtomType*> ayb = at->allYourBase();
101	+	if (ayb.size() > 1) {
102	+	for (int j = ayb.size()-1; j > 0; j--) {
103	+
104	+	ayb[j-1]->useBase(ayb[j]);
105	+
106	+	}
107	+	}
108		at->makeFortranAtomType();
109		}
110

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