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

Comparing trunk/src/selection/SelectionEvaluator.hpp (file contents):
Revision 1412 by gezelter, Mon Mar 22 18:45:39 2010 UTC vs.
Revision 2055 by gezelter, Fri Feb 6 18:49:27 2015 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 54 | Line 55
55		#include "selection/DistanceFinder.hpp"
56		#include "selection/HullFinder.hpp"
57		#include "selection/IndexFinder.hpp"
58	<	#include "utils/OpenMDBitSet.hpp"
58	>	#include "selection/SelectionSet.hpp"
59		#include "primitives/StuntDouble.hpp"
60		#include "utils/StringUtils.hpp"
61		namespace OpenMD {
#	Line 72 | Line 73 | namespace OpenMD {
73		bool loadScriptString(const std::string& script);
74		bool loadScriptFile(const std::string& filename);
75
76	<	OpenMDBitSet evaluate();
76	>	SelectionSet evaluate();
77	>	SelectionSet evaluate(int frame);
78
79		/**
80		* Tests if the result from evaluation of script is dynamic.
#	Line 103 | 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 112 | Line 128 | namespace OpenMD {
128
129		bool loadScriptFileInternal(const std::string& filename);
130
131	<
131	>	SelectionSet createSelectionSets();
132		void clearDefinitionsAndLoadPredefined();
133
134		void define();
135	<	void select(OpenMDBitSet& bs);
135	>	void select(SelectionSet& bs);
136	>	void select(SelectionSet& bs, int frame);
137		void predefine(const std::string& script);
138
139	<	void instructionDispatchLoop(OpenMDBitSet& bs);
139	>	void instructionDispatchLoop(SelectionSet& bs);
140	>	void instructionDispatchLoop(SelectionSet& bs, int frame);
141
142	<	void withinInstruction(const Token& instruction, OpenMDBitSet& bs);
142	>	void withinInstruction(const Token& instruction, SelectionSet& bs);
143	>	void withinInstruction(const Token& instruction, SelectionSet& bs, int frame);
144	>	SelectionSet allInstruction();
145
146	<	OpenMDBitSet comparatorInstruction(const Token& instruction);
147	<	void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue);
148	<	OpenMDBitSet nameInstruction(const std::string& name);
149	<	OpenMDBitSet indexInstruction(const boost::any& value);
150	<	OpenMDBitSet expression(const std::vector<Token>& tokens, int pc);
146	>	SelectionSet comparatorInstruction(const Token& instruction);
147	>	SelectionSet comparatorInstruction(const Token& instruction, int frame);
148	>	void compareProperty(StuntDouble* sd, SelectionSet& bs, int property, int comparator, float comparisonValue);
149	>	void compareProperty(StuntDouble* sd, SelectionSet& bs, int property, int comparator, float comparisonValue, int frame);
150	>	void compareProperty(Molecule* mol, SelectionSet& bs, int property, int comparator, float comparisonValue);
151	>	void compareProperty(Molecule* mol, SelectionSet& bs, int property, int comparator, float comparisonValue, int frame);
152	>	SelectionSet nameInstruction(const std::string& name);
153	>	SelectionSet indexInstruction(const boost::any& value);
154	>	SelectionSet expression(const std::vector<Token>& tokens, int pc);
155	>	SelectionSet expression(const std::vector<Token>& tokens, int pc, int frame);
156
157	<	OpenMDBitSet lookupValue(const std::string& variable);
157	>	SelectionSet lookupValue(const std::string& variable);
158
159	<	OpenMDBitSet hull();
159	>	SelectionSet hull();
160	>	SelectionSet hull(int frame);
161
162		void evalError(const std::string& message) {
163		sprintf( painCave.errMsg,
#	Line 152 | Line 178 | namespace OpenMD {
178		void unrecognizedAtomProperty(int property){
179		evalError("unrecognized atom property");
180		}
181	+
182	+	void unrecognizedMoleculeProperty(int property){
183	+	evalError("unrecognized molecule property");
184	+	}
185
186		void unrecognizedIdentifier(const std::string& identifier) {
187		evalError("unrecognized identifier:" + identifier);
#	Line 169 | Line 199 | namespace OpenMD {
199		bool containDynamicToken(const std::vector<Token>& tokens);
200
201		RealType getCharge(Atom* atom);
202	+	RealType getCharge(Atom* atom, int frame);
203
204		SelectionCompiler compiler;
205
#	Line 182 | Line 213 | namespace OpenMD {
213		std::vector<int> linenumbers;
214		std::vector<int> lineIndices;
215		std::vector<std::vector<Token> > aatoken;
216	<	int pc; // program counter
216	>	unsigned int pc; // program counter
217
218		bool error;
219		std::string errorMessage;
#	Line 195 | Line 226 | namespace OpenMD {
226		DistanceFinder distanceFinder;
227		HullFinder hullFinder;
228		IndexFinder indexFinder;
229	<	int nStuntDouble;   //nGLOBALatoms + nGLOBALrigidbodies
229	>	vector<int> nObjects;
230
231		typedef std::map<std::string, boost::any > VariablesType;
232		VariablesType variables;
233
234		bool isDynamic_;
235		bool isLoaded_;
236	+	bool hasSurfaceArea_;
237	+	RealType surfaceArea_;
238
239		};
240

Comparing trunk/src/selection/SelectionEvaluator.hpp (property svn:keywords):
Revision 1412 by gezelter, Mon Mar 22 18:45:39 2010 UTC vs.
Revision 2055 by gezelter, Fri Feb 6 18:49:27 2015 UTC

#	Line 0 | Line 1
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