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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 1903 by gezelter, Tue Jul 16 18:58:08 2013 UTC

#	Line 35 | Line 35
35		*
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).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
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 102 | Line 105 | namespace OpenMD {
105		}
106		return script.substr(ichBegin, ichEnd);
107		}
108	+	bool hasSurfaceArea() { return hasSurfaceArea_; }
109	+	RealType getSurfaceArea() {
110	+	if (hasSurfaceArea_) {
111	+	return surfaceArea_;
112	+	} else {
113	+	sprintf( painCave.errMsg,
114	+	"SelectionEvaluator Error: %s\n", "No Surface Area For You!");
115	+	painCave.severity = OPENMD_ERROR;
116	+	painCave.isFatal = 1;
117	+	simError();
118	+	return 0.0;
119	+	}
120	+	}
121	+
122
123		private:
124
#	Line 116 | Line 133 | namespace OpenMD {
133
134		void define();
135		void select(OpenMDBitSet& bs);
136	+	void select(OpenMDBitSet& bs, int frame);
137		void predefine(const std::string& script);
138
139		void instructionDispatchLoop(OpenMDBitSet& bs);
140	+	void instructionDispatchLoop(OpenMDBitSet& bs, int frame);
141
142		void withinInstruction(const Token& instruction, OpenMDBitSet& bs);
143	+	void withinInstruction(const Token& instruction, OpenMDBitSet& bs, int frame);
144	+	OpenMDBitSet allInstruction();
145
146		OpenMDBitSet comparatorInstruction(const Token& instruction);
147	+	OpenMDBitSet comparatorInstruction(const Token& instruction, int frame);
148		void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue);
149	+	void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue, int frame);
150		OpenMDBitSet nameInstruction(const std::string& name);
151		OpenMDBitSet indexInstruction(const boost::any& value);
152		OpenMDBitSet expression(const std::vector<Token>& tokens, int pc);
153	+	OpenMDBitSet expression(const std::vector<Token>& tokens, int pc, int frame);
154
155		OpenMDBitSet lookupValue(const std::string& variable);
156	+
157	+	OpenMDBitSet hull();
158	+	OpenMDBitSet hull(int frame);
159
160		void evalError(const std::string& message) {
161		sprintf( painCave.errMsg,
#	Line 166 | Line 193 | namespace OpenMD {
193		bool containDynamicToken(const std::vector<Token>& tokens);
194
195		RealType getCharge(Atom* atom);
196	+	RealType getCharge(Atom* atom, int frame);
197
198		SelectionCompiler compiler;
199
#	Line 179 | Line 207 | namespace OpenMD {
207		std::vector<int> linenumbers;
208		std::vector<int> lineIndices;
209		std::vector<std::vector<Token> > aatoken;
210	<	int pc; // program counter
210	>	unsigned int pc; // program counter
211
212		bool error;
213		std::string errorMessage;
#	Line 190 | Line 218 | namespace OpenMD {
218		SimInfo* info;
219		NameFinder nameFinder;
220		DistanceFinder distanceFinder;
221	+	HullFinder hullFinder;
222		IndexFinder indexFinder;
223		int nStuntDouble;   //nGLOBALatoms + nGLOBALrigidbodies
224
#	Line 198 | Line 227 | namespace OpenMD {
227
228		bool isDynamic_;
229		bool isLoaded_;
230	+	bool hasSurfaceArea_;
231	+	RealType surfaceArea_;
232
233		};
234

Comparing trunk/src/selection/SelectionEvaluator.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1903 by gezelter, Tue Jul 16 18:58:08 2013 UTC

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

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