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, 11 months ago) by gezelter
File size:	6500 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	Content
1	/*
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	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
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	*
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	*/
41
42	#ifndef SELECTION_SELECTIONEVALUATOR_HPP
43	#define SELECTION_SELECTIONEVALUATOR_HPP
44
45	#include <map>
46	#include <string>
47	#include <vector>
48	#include <fstream>
49
50	#include "brains/SimInfo.hpp"
51	#include "selection/SelectionToken.hpp"
52	#include "selection/SelectionCompiler.hpp"
53	#include "selection/NameFinder.hpp"
54	#include "selection/DistanceFinder.hpp"
55	#include "selection/IndexFinder.hpp"
56	#include "utils/OpenMDBitSet.hpp"
57	#include "primitives/StuntDouble.hpp"
58	#include "utils/StringUtils.hpp"
59	namespace OpenMD {
60
61
62	/**
63	* @class SelectionEvaluator SelectionEvaluator.hpp "selection/SelectionEvaluator"
64	* @brief Evalute the tokens compiled by SelectionCompiler and return a OpenMDBitSet
65	*/
66	class SelectionEvaluator{
67	public:
68
69	SelectionEvaluator(SimInfo* info);
70
71	bool loadScriptString(const std::string& script);
72	bool loadScriptFile(const std::string& filename);
73
74	OpenMDBitSet evaluate();
75
76	/**
77	* Tests if the result from evaluation of script is dynamic.
78	*/
79	bool isDynamic() {
80	return isDynamic_;
81	}
82
83	bool hadRuntimeError() const{
84	return error;
85	}
86
87	std::string getErrorMessage() const {
88	return errorMessage;
89	}
90
91
92	int getLinenumber() {
93	return linenumbers[pc];
94	}
95
96	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
106	private:
107
108	void clearState();
109
110	bool loadScript(const std::string& filename, const std::string& script);
111
112	bool loadScriptFileInternal(const std::string& filename);
113
114
115	void clearDefinitionsAndLoadPredefined();
116
117	void define();
118	void select(OpenMDBitSet& bs);
119	void predefine(const std::string& script);
120
121	void instructionDispatchLoop(OpenMDBitSet& bs);
122
123	void withinInstruction(const Token& instruction, OpenMDBitSet& bs);
124
125	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
131	OpenMDBitSet lookupValue(const std::string& variable);
132
133	void evalError(const std::string& message) {
134	sprintf( painCave.errMsg,
135	"SelectionEvaluator Error: %s\n", message.c_str());
136	painCave.severity = OPENMD_ERROR;
137	painCave.isFatal = 1;
138	simError();
139	}
140
141	void unrecognizedCommand(const Token& token) {
142	evalError("unrecognized command:" + boost::any_cast<std::string>(token.value));
143	}
144
145	void unrecognizedExpression() {
146	evalError("unrecognized expression");
147	}
148
149	void unrecognizedAtomProperty(int property){
150	evalError("unrecognized atom property");
151	}
152
153	void unrecognizedIdentifier(const std::string& identifier) {
154	evalError("unrecognized identifier:" + identifier);
155	}
156
157	void invalidIndexRange(std::pair<int, int> range) {
158	evalError("invalid index range: [" + toString(range.first) + ", " + toString(range.second) + ")");
159	}
160
161	void invalidIndex(int index) {
162	evalError("invalid index : " + toString(index) );
163	}
164
165
166	bool containDynamicToken(const std::vector<Token>& tokens);
167
168	RealType getCharge(Atom* atom);
169
170	SelectionCompiler compiler;
171
172	//const static int scriptLevelMax = 10;
173	//int scriptLevel;
174
175	//Context stack[scriptLevelMax];
176
177	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
184	bool error;
185	std::string errorMessage;
186
187	std::vector<Token> statement;
188	int statementLength;
189
190	SimInfo* info;
191	NameFinder nameFinder;
192	DistanceFinder distanceFinder;
193	IndexFinder indexFinder;
194	int nStuntDouble; //nGLOBALatoms + nGLOBALrigidbodies
195
196	typedef std::map<std::string, boost::any > VariablesType;
197	VariablesType variables;
198
199	bool isDynamic_;
200	bool isLoaded_;
201
202	};
203
204	}
205	#endif