src/selection/SelectionEvaluator.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */

#ifndef SELECTION_SELECTIONEVALUATOR_HPP
#define SELECTION_SELECTIONEVALUATOR_HPP

#include <map>
#include <string>
#include <vector>
#include <fstream>

#include "brains/SimInfo.hpp"
#include "selection/SelectionToken.hpp"
#include "selection/SelectionCompiler.hpp"
#include "selection/NameFinder.hpp"
#include "selection/DistanceFinder.hpp"
#include "selection/IndexFinder.hpp"
#include "utils/OpenMDBitSet.hpp"
#include "primitives/StuntDouble.hpp"
#include "utils/StringUtils.hpp"
namespace OpenMD {


  /**
   * @class SelectionEvaluator SelectionEvaluator.hpp "selection/SelectionEvaluator"
   * @brief Evalute the tokens compiled by SelectionCompiler and return a OpenMDBitSet
   */
  class SelectionEvaluator{
  public:

    SelectionEvaluator(SimInfo* info);

    bool loadScriptString(const std::string& script);
    bool loadScriptFile(const std::string& filename);
        
    OpenMDBitSet evaluate();
        
    /**
     * Tests if the result from evaluation of script is dynamic.
     */         
    bool isDynamic() {
      return isDynamic_;
    }

    bool hadRuntimeError() const{
      return error;
    }

    std::string getErrorMessage() const {
      return errorMessage;
    }


    int getLinenumber() {
      return linenumbers[pc];
    }

    std::string getLine() {
      int ichBegin = lineIndices[pc];
      int ichEnd;
      if ((ichEnd = script.find('\r', ichBegin)) == std::string::npos &&
          (ichEnd = script.find('\n', ichBegin)) == std::string::npos) {
        ichEnd = script.size();
      }            
      return script.substr(ichBegin, ichEnd);
    }
  
  private:

    void clearState();
        
    bool loadScript(const std::string& filename, const std::string& script); 

    bool loadScriptFileInternal(const std::string& filename);


    void clearDefinitionsAndLoadPredefined();
         
    void define();
    void select(OpenMDBitSet& bs);
    void predefine(const std::string& script);

    void instructionDispatchLoop(OpenMDBitSet& bs);

    void withinInstruction(const Token& instruction, OpenMDBitSet& bs);
        
    OpenMDBitSet comparatorInstruction(const Token& instruction); 
    void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue);
    OpenMDBitSet nameInstruction(const std::string& name);
    OpenMDBitSet indexInstruction(const boost::any& value);
    OpenMDBitSet expression(const std::vector<Token>& tokens, int pc);

    OpenMDBitSet lookupValue(const std::string& variable);
        
    void evalError(const std::string& message) {
      sprintf( painCave.errMsg,
               "SelectionEvaluator Error: %s\n", message.c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    }

    void unrecognizedCommand(const Token& token) {
      evalError("unrecognized command:" + boost::any_cast<std::string>(token.value));
    }        

    void unrecognizedExpression() {
      evalError("unrecognized expression");
    }

    void unrecognizedAtomProperty(int property){
      evalError("unrecognized atom property");
    }

    void unrecognizedIdentifier(const std::string& identifier) {
      evalError("unrecognized identifier:" + identifier);
    }    

    void invalidIndexRange(std::pair<int, int> range) {
      evalError("invalid index range: [" + toString(range.first) + ", " + toString(range.second) + ")");
    }

    void invalidIndex(int index) {
      evalError("invalid index : " + toString(index) );
    }

        
    bool containDynamicToken(const std::vector<Token>& tokens);

    RealType getCharge(Atom* atom);
        
    SelectionCompiler compiler;

    //const static int scriptLevelMax = 10;
    //int scriptLevel;

    //Context stack[scriptLevelMax];

    std::string filename;
    std::string script;
    std::vector<int> linenumbers;
    std::vector<int> lineIndices;
    std::vector<std::vector<Token> > aatoken;
    int pc; // program counter

    bool error;
    std::string errorMessage;

    std::vector<Token> statement;
    int statementLength;

    SimInfo* info;
    NameFinder nameFinder;
    DistanceFinder distanceFinder;
    IndexFinder indexFinder;
    int nStuntDouble;   //nGLOBALatoms + nGLOBALrigidbodies

    typedef std::map<std::string, boost::any > VariablesType;
    VariablesType variables;

    bool isDynamic_;
    bool isLoaded_;
        
  };

}
#endif
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/selection/SelectionEvaluator.hpp*
File size:	6500 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	tim	277	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	tim	277	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	277	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
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	gezelter	1390	*
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, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	tim	277	*/
41
42			#ifndef SELECTION_SELECTIONEVALUATOR_HPP
43			#define SELECTION_SELECTIONEVALUATOR_HPP
44
45			#include <map>
46			#include <string>
47			#include <vector>
48	chrisfen	301	#include <fstream>
49	tim	277
50			#include "brains/SimInfo.hpp"
51	tim	770	#include "selection/SelectionToken.hpp"
52	tim	277	#include "selection/SelectionCompiler.hpp"
53	tim	283	#include "selection/NameFinder.hpp"
54	tim	295	#include "selection/DistanceFinder.hpp"
55	tim	413	#include "selection/IndexFinder.hpp"
56	gezelter	1390	#include "utils/OpenMDBitSet.hpp"
57	tim	283	#include "primitives/StuntDouble.hpp"
58	tim	295	#include "utils/StringUtils.hpp"
59	gezelter	1390	namespace OpenMD {
60	tim	277
61	tim	283
62	gezelter	507	/**
63			* @class SelectionEvaluator SelectionEvaluator.hpp "selection/SelectionEvaluator"
64	gezelter	1390	* @brief Evalute the tokens compiled by SelectionCompiler and return a OpenMDBitSet
65	gezelter	507	*/
66			class SelectionEvaluator{
67			public:
68	tim	277
69	gezelter	507	SelectionEvaluator(SimInfo* info);
70	tim	277
71	gezelter	507	bool loadScriptString(const std::string& script);
72			bool loadScriptFile(const std::string& filename);
73	tim	288
74	gezelter	1390	OpenMDBitSet evaluate();
75	tim	277
76	gezelter	507	/**
77			* Tests if the result from evaluation of script is dynamic.
78			*/
79			bool isDynamic() {
80			return isDynamic_;
81			}
82	tim	278
83	gezelter	507	bool hadRuntimeError() const{
84			return error;
85			}
86	tim	278
87	gezelter	507	std::string getErrorMessage() const {
88			return errorMessage;
89			}
90	tim	278
91
92	gezelter	507	int getLinenumber() {
93			return linenumbers[pc];
94			}
95	tim	278
96	gezelter	507	std::string getLine() {
97			int ichBegin = lineIndices[pc];
98			int ichEnd;
99			if ((ichEnd = script.find('\r', ichBegin)) == std::string::npos &&
100			(ichEnd = script.find('\n', ichBegin)) == std::string::npos) {
101			ichEnd = script.size();
102			}
103			return script.substr(ichBegin, ichEnd);
104			}
105	tim	278
106	gezelter	507	private:
107	tim	277
108	gezelter	507	void clearState();
109	tim	278
110	gezelter	507	bool loadScript(const std::string& filename, const std::string& script);
111	tim	288
112	gezelter	507	bool loadScriptFileInternal(const std::string& filename);
113	tim	278
114	tim	288
115	gezelter	507	void clearDefinitionsAndLoadPredefined();
116	tim	278
117	gezelter	507	void define();
118	gezelter	1390	void select(OpenMDBitSet& bs);
119	gezelter	507	void predefine(const std::string& script);
120	tim	277
121	gezelter	1390	void instructionDispatchLoop(OpenMDBitSet& bs);
122	tim	278
123	gezelter	1390	void withinInstruction(const Token& instruction, OpenMDBitSet& bs);
124	tim	283
125	gezelter	1390	OpenMDBitSet comparatorInstruction(const Token& instruction);
126			void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue);
127			OpenMDBitSet nameInstruction(const std::string& name);
128			OpenMDBitSet indexInstruction(const boost::any& value);
129			OpenMDBitSet expression(const std::vector<Token>& tokens, int pc);
130	tim	278
131	gezelter	1390	OpenMDBitSet lookupValue(const std::string& variable);
132	tim	283
133	gezelter	507	void evalError(const std::string& message) {
134	cli2	1364	sprintf( painCave.errMsg,
135			"SelectionEvaluator Error: %s\n", message.c_str());
136	gezelter	1390	painCave.severity = OPENMD_ERROR;
137	cli2	1364	painCave.isFatal = 1;
138			simError();
139	gezelter	507	}
140	tim	282
141	gezelter	507	void unrecognizedCommand(const Token& token) {
142			evalError("unrecognized command:" + boost::any_cast<std::string>(token.value));
143			}
144	tim	283
145	gezelter	507	void unrecognizedExpression() {
146			evalError("unrecognized expression");
147			}
148	tim	283
149	gezelter	507	void unrecognizedAtomProperty(int property){
150			evalError("unrecognized atom property");
151			}
152	tim	283
153	gezelter	507	void unrecognizedIdentifier(const std::string& identifier) {
154			evalError("unrecognized identifier:" + identifier);
155			}
156	tim	288
157	gezelter	507	void invalidIndexRange(std::pair<int, int> range) {
158			evalError("invalid index range: [" + toString(range.first) + ", " + toString(range.second) + ")");
159			}
160	tim	295
161	gezelter	507	void invalidIndex(int index) {
162			evalError("invalid index : " + toString(index) );
163			}
164	tim	295
165
166	gezelter	507	bool containDynamicToken(const std::vector<Token>& tokens);
167	tim	432
168	tim	963	RealType getCharge(Atom* atom);
169	tim	288
170	gezelter	507	SelectionCompiler compiler;
171	tim	278
172	gezelter	507	//const static int scriptLevelMax = 10;
173			//int scriptLevel;
174	tim	278
175	gezelter	507	//Context stack[scriptLevelMax];
176	tim	278
177	gezelter	507	std::string filename;
178			std::string script;
179			std::vector<int> linenumbers;
180			std::vector<int> lineIndices;
181			std::vector<std::vector<Token> > aatoken;
182			int pc; // program counter
183	tim	278
184	gezelter	507	bool error;
185			std::string errorMessage;
186	tim	278
187	gezelter	507	std::vector<Token> statement;
188			int statementLength;
189	tim	278
190	gezelter	507	SimInfo* info;
191			NameFinder nameFinder;
192			DistanceFinder distanceFinder;
193			IndexFinder indexFinder;
194	cli2	1364	int nStuntDouble; //nGLOBALatoms + nGLOBALrigidbodies
195	tim	288
196	gezelter	507	typedef std::map<std::string, boost::any > VariablesType;
197			VariablesType variables;
198	tim	350
199	gezelter	507	bool isDynamic_;
200			bool isLoaded_;
201	tim	288
202	gezelter	507	};
203	tim	277
204			}
205			#endif