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root/OpenMD/trunk/src/selection/SelectionEvaluator.hpp

Comparing trunk/src/selection/SelectionEvaluator.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1816 by gezelter, Fri Dec 7 18:33:33 2012 UTC

#	Line 36 | Line 36
36		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38		* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#ifndef SELECTION_SELECTIONEVALUATOR_HPP
#	Line 52 | Line 53
53		#include "selection/SelectionCompiler.hpp"
54		#include "selection/NameFinder.hpp"
55		#include "selection/DistanceFinder.hpp"
56	+	#include "selection/HullFinder.hpp"
57		#include "selection/IndexFinder.hpp"
58		#include "utils/OpenMDBitSet.hpp"
59		#include "primitives/StuntDouble.hpp"
#	Line 72 | Line 74 | namespace OpenMD {
74		bool loadScriptFile(const std::string& filename);
75
76		OpenMDBitSet evaluate();
77	+	OpenMDBitSet evaluate(int frame);
78
79		/**
80		* Tests if the result from evaluation of script is dynamic.
#	Line 116 | Line 119 | namespace OpenMD {
119
120		void define();
121		void select(OpenMDBitSet& bs);
122	+	void select(OpenMDBitSet& bs, int frame);
123		void predefine(const std::string& script);
124
125		void instructionDispatchLoop(OpenMDBitSet& bs);
126	+	void instructionDispatchLoop(OpenMDBitSet& bs, int frame);
127
128		void withinInstruction(const Token& instruction, OpenMDBitSet& bs);
129	+	void withinInstruction(const Token& instruction, OpenMDBitSet& bs, int frame);
130	+	OpenMDBitSet allInstruction();
131
132		OpenMDBitSet comparatorInstruction(const Token& instruction);
133	+	OpenMDBitSet comparatorInstruction(const Token& instruction, int frame);
134		void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue);
135	+	void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue, int frame);
136		OpenMDBitSet nameInstruction(const std::string& name);
137		OpenMDBitSet indexInstruction(const boost::any& value);
138		OpenMDBitSet expression(const std::vector<Token>& tokens, int pc);
139	+	OpenMDBitSet expression(const std::vector<Token>& tokens, int pc, int frame);
140
141		OpenMDBitSet lookupValue(const std::string& variable);
142	+
143	+	OpenMDBitSet hull();
144	+	OpenMDBitSet hull(int frame);
145
146		void evalError(const std::string& message) {
147		sprintf( painCave.errMsg,
#	Line 166 | Line 179 | namespace OpenMD {
179		bool containDynamicToken(const std::vector<Token>& tokens);
180
181		RealType getCharge(Atom* atom);
182	+	RealType getCharge(Atom* atom, int frame);
183
184		SelectionCompiler compiler;
185
#	Line 179 | Line 193 | namespace OpenMD {
193		std::vector<int> linenumbers;
194		std::vector<int> lineIndices;
195		std::vector<std::vector<Token> > aatoken;
196	<	int pc; // program counter
196	>	unsigned int pc; // program counter
197
198		bool error;
199		std::string errorMessage;
#	Line 190 | Line 204 | namespace OpenMD {
204		SimInfo* info;
205		NameFinder nameFinder;
206		DistanceFinder distanceFinder;
207	+	HullFinder hullFinder;
208		IndexFinder indexFinder;
209		int nStuntDouble;   //nGLOBALatoms + nGLOBALrigidbodies
210

Comparing trunk/src/selection/SelectionEvaluator.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1816 by gezelter, Fri Dec 7 18:33:33 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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