ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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

Comparing trunk/src/selection/SelectionEvaluator.hpp (file contents):
Revision 413 by tim, Wed Mar 9 17:30:29 2005 UTC vs.
Revision 2067 by gezelter, Thu Mar 5 15:35:37 2015 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
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, 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 48 | Line 49
49		#include <fstream>
50
51		#include "brains/SimInfo.hpp"
52	<	#include "selection/Token.hpp"
52	>	#include "selection/SelectionToken.hpp"
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/BitSet.hpp"
58	>	#include "selection/SelectionSet.hpp"
59		#include "primitives/StuntDouble.hpp"
60		#include "utils/StringUtils.hpp"
61	<	namespace oopse {
61	>	namespace OpenMD {
62
63
64	<	/**
65	<	* @class SelectionEvaluator SelectionEvaluator.hpp "selection/SelectionEvaluator"
66	<	* @brief Evalute the tokens compiled by SelectionCompiler and return a BitSet
67	<	*/
68	<	class SelectionEvaluator{
69	<	public:
64	>	/**
65	>	* @class SelectionEvaluator SelectionEvaluator.hpp "selection/SelectionEvaluator"
66	>	* @brief Evalute the tokens compiled by SelectionCompiler and return a OpenMDBitSet
67	>	*/
68	>	class SelectionEvaluator{
69	>	public:
70
71	<	SelectionEvaluator(SimInfo* info);
71	>	SelectionEvaluator(SimInfo* info);
72
73	<
74	<	bool loadScriptString(const std::string& script);
73	<	bool loadScriptFile(const std::string& filename);
73	>	bool loadScriptString(const std::string& script);
74	>	bool loadScriptFile(const std::string& filename);
75
76	<	BitSet evaluate();
76	>	SelectionSet evaluate();
77	>	SelectionSet evaluate(int frame);
78
79	<	/**
80	<	* Tests if the result from evaluation of script is dynamic.
81	<	*/
82	<	bool isDynamic() {
83	<	return isDynamic_;
84	<	}
79	>	/**
80	>	* Tests if the result from evaluation of script is dynamic.
81	>	*/
82	>	bool isDynamic() {
83	>	return isDynamic_;
84	>	}
85
86	<	bool hadRuntimeError() const{
87	<	return error;
88	<	}
86	>	bool hadRuntimeError() const{
87	>	return error;
88	>	}
89
90	<	std::string getErrorMessage() const {
91	<	return errorMessage;
92	<	}
90	>	std::string getErrorMessage() const {
91	>	return errorMessage;
92	>	}
93
94
95	<	int getLinenumber() {
96	<	return linenumbers[pc];
97	<	}
95	>	int getLinenumber() {
96	>	return linenumbers[pc];
97	>	}
98
99	<	std::string getLine() {
100	<	int ichBegin = lineIndices[pc];
101	<	int ichEnd;
102	<	if ((ichEnd = script.find('\r', ichBegin)) == std::string::npos &&
103	<	(ichEnd = script.find('\n', ichBegin)) == std::string::npos) {
104	<	ichEnd = script.size();
105	<	}
106	<	return script.substr(ichBegin, ichEnd);
107	<	}
99	>	std::string getLine() {
100	>	std::size_t ichBegin = lineIndices[pc];
101	>	std::size_t ichEnd;
102	>	if ((ichEnd = script.find('\r', ichBegin)) == std::string::npos &&
103	>	(ichEnd = script.find('\n', ichBegin)) == std::string::npos) {
104	>	ichEnd = script.size();
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:
123	>	private:
124
125	<	void clearState();
125	>	void clearState();
126
127	<	bool loadScript(const std::string& filename, const std::string& script);
127	>	bool loadScript(const std::string& filename, const std::string& script);
128
129	<	bool loadScriptFileInternal(const std::string& filename);
129	>	bool loadScriptFileInternal(const std::string& filename);
130
131	<
132	<	void clearDefinitionsAndLoadPredefined();
131	>	SelectionSet createSelectionSets();
132	>	void clearDefinitionsAndLoadPredefined();
133
134	<	void define();
135	<	void select(BitSet& bs);
136	<	void predefine(const std::string& script);
134	>	void define();
135	>	void select(SelectionSet& bs);
136	>	void select(SelectionSet& bs, int frame);
137	>	void predefine(const std::string& script);
138
139	<	void instructionDispatchLoop(BitSet& bs);
139	>	void instructionDispatchLoop(SelectionSet& bs);
140	>	void instructionDispatchLoop(SelectionSet& bs, int frame);
141
142	<	void withinInstruction(const Token& instruction, BitSet& bs);
142	>	void withinInstruction(const Token& instruction, SelectionSet& bs);
143	>	void withinInstruction(const Token& instruction, SelectionSet& bs, int frame);
144	>	SelectionSet allInstruction();
145
146	<	BitSet comparatorInstruction(const Token& instruction);
147	<	void compareProperty(StuntDouble* sd, BitSet& bs, int property, int comparator, float comparisonValue);
148	<	BitSet nameInstruction(const std::string& name);
149	<	BitSet indexInstruction(const boost::any& value);
150	<	BitSet 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	<	BitSet lookupValue(const std::string& variable);
157	>	SelectionSet lookupValue(const std::string& variable);
158	>
159	>	SelectionSet hull();
160	>	SelectionSet hull(int frame);
161
162	<	void evalError(const std::string& message) {
163	<	std::cerr << "SelectionEvaulator Error: " << message <<  std::endl;
164	<	}
162	>	void evalError(const std::string& message) {
163	>	sprintf( painCave.errMsg,
164	>	"SelectionEvaluator Error: %s\n", message.c_str());
165	>	painCave.severity = OPENMD_ERROR;
166	>	painCave.isFatal = 1;
167	>	simError();
168	>	}
169
170	<	void unrecognizedCommand(const Token& token) {
171	<	evalError("unrecognized command:" + boost::any_cast<std::string>(token.value));
172	<	}
170	>	void unrecognizedCommand(const Token& token) {
171	>	evalError("unrecognized command:" + boost::any_cast<std::string>(token.value));
172	>	}
173
174	<	void unrecognizedExpression() {
175	<	evalError("unrecognized expression");
176	<	}
174	>	void unrecognizedExpression() {
175	>	evalError("unrecognized expression");
176	>	}
177
178	<	void unrecognizedAtomProperty(int property){
179	<	evalError("unrecognized atom property");
180	<	}
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);
188	<	}
186	>	void unrecognizedIdentifier(const std::string& identifier) {
187	>	evalError("unrecognized identifier:" + identifier);
188	>	}
189
190	<	void invalidIndexRange(std::pair<int, int> range) {
191	<	evalError("invalid index range: [" + toString(range.first) + ", " + toString(range.second) + ")");
192	<	}
190	>	void invalidIndexRange(std::pair<int, int> range) {
191	>	evalError("invalid index range: [" + toString(range.first) + ", " + toString(range.second) + ")");
192	>	}
193
194	<	void invalidIndex(int index) {
195	<	evalError("invalid index : " + toString(index) );
196	<	}
194	>	void invalidIndex(int index) {
195	>	evalError("invalid index : " + toString(index) );
196	>	}
197
198
199	<	bool containDynamicToken(const std::vector<Token>& tokens);
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;
204	>	SelectionCompiler compiler;
205
206	<	//const static int scriptLevelMax = 10;
207	<	//int scriptLevel;
206	>	//const static int scriptLevelMax = 10;
207	>	//int scriptLevel;
208
209	<	//Context stack[scriptLevelMax];
209	>	//Context stack[scriptLevelMax];
210
211	<	std::string filename;
212	<	std::string script;
213	<	std::vector<int> linenumbers;
214	<	std::vector<int> lineIndices;
215	<	std::vector<std::vector<Token> > aatoken;
216	<	int pc; // program counter
211	>	std::string filename;
212	>	std::string script;
213	>	std::vector<int> linenumbers;
214	>	std::vector<int> lineIndices;
215	>	std::vector<std::vector<Token> > aatoken;
216	>	unsigned int pc; // program counter
217
218	<	bool error;
219	<	std::string errorMessage;
218	>	bool error;
219	>	std::string errorMessage;
220
221	<	std::vector<Token> statement;
222	<	int statementLength;
221	>	std::vector<Token> statement;
222	>	int statementLength;
223
224	<	SimInfo* info;
225	<	NameFinder nameFinder;
226	<	DistanceFinder distanceFinder;
227	<	IndexFinder indexFinder;
228	<	int nStuntDouble;   //natoms + nrigidbodies
224	>	SimInfo* info;
225	>	NameFinder nameFinder;
226	>	DistanceFinder distanceFinder;
227	>	HullFinder hullFinder;
228	>	IndexFinder indexFinder;
229	>	vector<int> nObjects;
230
231	<	typedef std::map<std::string, boost::any > VariablesType;
232	<	VariablesType variables;
231	>	typedef std::map<std::string, boost::any > VariablesType;
232	>	VariablesType variables;
233
234	<	bool isDynamic_;
235	<	bool isLoaded_;
234	>	bool isDynamic_;
235	>	bool isLoaded_;
236	>	bool hasSurfaceArea_;
237	>	RealType surfaceArea_;
238
239	<	};
239	>	};
240
241		}
242		#endif

Comparing trunk/src/selection/SelectionEvaluator.hpp (property svn:keywords):
Revision 413 by tim, Wed Mar 9 17:30:29 2005 UTC vs.
Revision 2067 by gezelter, Thu Mar 5 15:35:37 2015 UTC

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

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines