src/selection/SelectionEvaluator.cpp

/*
 * 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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */

#include <stack>
#include "selection/SelectionEvaluator.hpp"
#include "primitives/Atom.hpp"
#include "primitives/DirectionalAtom.hpp"
#include "primitives/RigidBody.hpp"
#include "primitives/Molecule.hpp"

namespace oopse {


  SelectionEvaluator::SelectionEvaluator(SimInfo* si) 
    : info(si), nameFinder(info), distanceFinder(info), indexFinder(info), isLoaded_(false){
    
      nStuntDouble = info->getNGlobalAtoms() + info->getNRigidBodies();
    }            

  bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) {
    clearDefinitionsAndLoadPredefined();
    this->filename = filename;
    this->script = script;
    if (! compiler.compile(filename, script)) {
      error = true;
      errorMessage = compiler.getErrorMessage();
      std::cerr << "SelectionCompiler Error: " << errorMessage << std::endl;
      return false;
    }

    pc = 0;
    aatoken = compiler.getAatokenCompiled();
    linenumbers = compiler.getLineNumbers();
    lineIndices = compiler.getLineIndices();

    std::vector<std::vector<Token> >::const_iterator i;   

    isDynamic_ = false;
    for (i = aatoken.begin(); i != aatoken.end(); ++i) {
      if (containDynamicToken(*i)) {
        isDynamic_ = true;
        break;
      }
    }

    isLoaded_ = true;
    return true;
  }

  void SelectionEvaluator::clearState() {
    error = false;
    errorMessage = "";
  }

  bool SelectionEvaluator::loadScriptString(const std::string& script) {
    clearState();
    return loadScript("", script);
  }

  bool SelectionEvaluator::loadScriptFile(const std::string& filename) {
    clearState();
    return loadScriptFileInternal(filename);
  }

  bool SelectionEvaluator::loadScriptFileInternal(const  std::string & filename) {
    std::ifstream ifs(filename.c_str());
    if (!ifs.is_open()) {
      return false;
    }

    const int bufferSize = 65535;
    char buffer[bufferSize];
    std::string script;
    while(ifs.getline(buffer, bufferSize)) {
      script += buffer;
    }
    return loadScript(filename, script);
  }

  void SelectionEvaluator::instructionDispatchLoop(OOPSEBitSet& bs){
    
    while ( pc < aatoken.size()) {
      statement = aatoken[pc++];
      statementLength = statement.size();
      Token token = statement[0];
      switch (token.tok) {
      case Token::define:
        define();
        break;
      case Token::select:
        select(bs);
        break;
      default:
        unrecognizedCommand(token);
        return;
      }
    }

  }

  OOPSEBitSet SelectionEvaluator::expression(const std::vector<Token>& code, int pcStart) {
    OOPSEBitSet bs;
    std::stack<OOPSEBitSet> stack;
    
    for (int pc = pcStart; pc < code.size(); ++pc) {
      Token instruction = code[pc];

      switch (instruction.tok) {
      case Token::expressionBegin:
        break;
      case Token::expressionEnd:
        break;
      case Token::all:
        bs = OOPSEBitSet(nStuntDouble);
        bs.setAll();
        stack.push(bs);            
        break;
      case Token::none:
        bs = OOPSEBitSet(nStuntDouble);
        stack.push(bs);            
        break;
      case Token::opOr:
        bs = stack.top();
        stack.pop();
        stack.top() |= bs;
        break;
      case Token::opAnd:
        bs = stack.top();
        stack.pop();
        stack.top() &= bs;
        break;
      case Token::opNot:
        stack.top().flip();
        break;
      case Token::within:

        withinInstruction(instruction, stack.top());
        break;
        //case Token::selected:
        //  stack.push(getSelectionSet());
        //  break;
      case Token::name:
        stack.push(nameInstruction(boost::any_cast<std::string>(instruction.value)));
        break;
      case Token::index:
        stack.push(indexInstruction(instruction.value));
        break;
      case Token::identifier:
        stack.push(lookupValue(boost::any_cast<std::string>(instruction.value)));
        break;
      case Token::opLT:
      case Token::opLE:
      case Token::opGE:
      case Token::opGT:
      case Token::opEQ:
      case Token::opNE:
        stack.push(comparatorInstruction(instruction));
        break;
      default:
        unrecognizedExpression();
      }
    }
    if (stack.size() != 1)
      evalError("atom expression compiler error - stack over/underflow");
          
    return stack.top();
  }


  OOPSEBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) {
    int comparator = instruction.tok;
    int property = instruction.intValue;
    float comparisonValue = boost::any_cast<float>(instruction.value);
    float propertyValue;
    OOPSEBitSet bs(nStuntDouble);
    bs.clearAll();
    
    SimInfo::MoleculeIterator mi;
    Molecule* mol;
    Molecule::AtomIterator ai;
    Atom* atom;
    Molecule::RigidBodyIterator rbIter;
    RigidBody* rb;
    
    for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {

      for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
        compareProperty(atom, bs, property, comparator, comparisonValue);
      }
        
      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
        compareProperty(rb, bs, property, comparator, comparisonValue);
      }        
    }

    return bs;
  }

  void SelectionEvaluator::compareProperty(StuntDouble* sd, OOPSEBitSet& bs, int property, int comparator, float comparisonValue) {
    RealType propertyValue = 0.0;
    switch (property) {
    case Token::mass:
      propertyValue = sd->getMass();
      break;
    case Token::charge:
      if (sd->isAtom()){
        Atom* atom = static_cast<Atom*>(sd);
        propertyValue = getCharge(atom);
      } else if (sd->isRigidBody()) {
        RigidBody* rb = static_cast<RigidBody*>(sd);
        RigidBody::AtomIterator ai;
        Atom* atom;
        for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) {
          propertyValue+=  getCharge(atom);
        }
      }
      break;
    case Token::x:
      propertyValue = sd->getPos().x();
      break;
    case Token::y:
      propertyValue = sd->getPos().y();
      break;
    case Token::z:
      propertyValue = sd->getPos().z();
      break;
    default:
      unrecognizedAtomProperty(property);
    }
        
    bool match = false;
    switch (comparator) {
    case Token::opLT:
      match = propertyValue < comparisonValue;
      break;
    case Token::opLE:
      match = propertyValue <= comparisonValue;
      break;
    case Token::opGE:
      match = propertyValue >= comparisonValue;
      break;
    case Token::opGT:
      match = propertyValue > comparisonValue;
      break;
    case Token::opEQ:
      match = propertyValue == comparisonValue;
      break;
    case Token::opNE:
      match = propertyValue != comparisonValue;
      break;
    }
    if (match)
      bs.setBitOn(sd->getGlobalIndex());

  }

  void SelectionEvaluator::withinInstruction(const Token& instruction, OOPSEBitSet& bs){
    
    boost::any withinSpec = instruction.value;
    float distance;
    if (withinSpec.type() == typeid(float)){
      distance = boost::any_cast<float>(withinSpec);
    } else if (withinSpec.type() == typeid(int)) {
      distance = boost::any_cast<int>(withinSpec);    
    } else {
      evalError("casting error in withinInstruction");
      bs.clearAll();
    }
    
    bs = distanceFinder.find(bs, distance);            
  }

  void SelectionEvaluator::define() {
    assert(statement.size() >= 3);

    std::string variable = boost::any_cast<std::string>(statement[1].value);

    variables.insert(VariablesType::value_type(variable, expression(statement, 2)));
  }


  /** @todo */
  void SelectionEvaluator::predefine(const std::string& script) {

    if (compiler.compile("#predefine", script)) {
      std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled();
      if (aatoken.size() != 1) {
        evalError("predefinition does not have exactly 1 command:"
                  + script);
        return;
      }
      std::vector<Token> statement = aatoken[0];
      if (statement.size() > 2) {
        int tok = statement[1].tok;
        if (tok == Token::identifier || (tok & Token::predefinedset) == Token::predefinedset) {
          std::string variable = boost::any_cast<std::string>(statement[1].value);
          variables.insert(VariablesType::value_type(variable, statement));

        } else {
          evalError("invalid variable name:" + script);
        }
      }else {
        evalError("bad predefinition length:" + script);
      }

        
    } else {
      evalError("predefined set compile error:" + script +
                "\ncompile error:" + compiler.getErrorMessage());
    }

  }

  void SelectionEvaluator::select(OOPSEBitSet& bs){
    bs = expression(statement, 1);
  }

  OOPSEBitSet SelectionEvaluator::lookupValue(const std::string& variable){

    OOPSEBitSet bs(nStuntDouble);
    std::map<std::string, boost::any>::iterator i = variables.find(variable);
    
    if (i != variables.end()) {
      if (i->second.type() == typeid(OOPSEBitSet)) {
        return boost::any_cast<OOPSEBitSet>(i->second);
      } else if (i->second.type() ==  typeid(std::vector<Token>)){
        bs = expression(boost::any_cast<std::vector<Token> >(i->second), 2);
        i->second =  bs; /**@todo fixme */
        return bs;
      }
    } else {
      unrecognizedIdentifier(variable);
    }

    return bs;
  }

  OOPSEBitSet SelectionEvaluator::nameInstruction(const std::string& name){
    
    return nameFinder.match(name);

  }    

  bool SelectionEvaluator::containDynamicToken(const std::vector<Token>& tokens){
    std::vector<Token>::const_iterator i;
    for (i = tokens.begin(); i != tokens.end(); ++i) {
      if (i->tok & Token::dynamic) {
        return true;
      }
    }

    return false;
  }    

  void SelectionEvaluator::clearDefinitionsAndLoadPredefined() {
    variables.clear();
    //load predefine
    //predefine();
  }

  OOPSEBitSet SelectionEvaluator::evaluate() {
    OOPSEBitSet bs(nStuntDouble);
    if (isLoaded_) {
      pc = 0;
      instructionDispatchLoop(bs);
    }

    return bs;
  }

  OOPSEBitSet SelectionEvaluator::indexInstruction(const boost::any& value) {
    OOPSEBitSet bs(nStuntDouble);

    if (value.type() == typeid(int)) {
      int index = boost::any_cast<int>(value);
      if (index < 0 || index >= bs.size()) {
        invalidIndex(index);
      } else {
        bs = indexFinder.find(index);
      }
    } else if (value.type() == typeid(std::pair<int, int>)) {
      std::pair<int, int> indexRange= boost::any_cast<std::pair<int, int> >(value);
      assert(indexRange.first <= indexRange.second);
      if (indexRange.first < 0 || indexRange.second >= bs.size()) {
        invalidIndexRange(indexRange);
      }else {
        bs = indexFinder.find(indexRange.first, indexRange.second);
      }
    }

    return bs;
  }


  RealType SelectionEvaluator::getCharge(Atom* atom) {
    RealType charge =0.0;
    AtomType* atomType = atom->getAtomType();
    if (atomType->isCharge()) {
      GenericData* data = atomType->getPropertyByName("Charge");
      if (data != NULL) {
        DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);

        if (doubleData != NULL) {
          charge = doubleData->getData();

        } else {
          sprintf( painCave.errMsg,
                   "Can not cast GenericData to DoubleGenericData\n");
          painCave.severity = OOPSE_ERROR;
          painCave.isFatal = 1;
          simError();          
        }
      } 
    }

    return charge;
  }

}
Revision:	1360
Committed:	Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
Original Path:	*trunk/src/selection/SelectionEvaluator.cpp*
File size:	13337 byte(s)
Log Message:	Added new restraint infrastructure Added MolecularRestraints Added ObjectRestraints Added RestraintStamp Updated thermodynamic integration to use ObjectRestraints Added Quaternion mathematics for twist swing decompositions Significantly updated RestWriter and RestReader to use dump-like files Added selections for x, y, and z coordinates of atoms Removed monolithic Restraints class Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody Added some rotational capabilities to prinicpalAxisCalculator
#	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			* 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
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42	tim	283	#include <stack>
43	tim	277	#include "selection/SelectionEvaluator.hpp"
44	tim	283	#include "primitives/Atom.hpp"
45			#include "primitives/DirectionalAtom.hpp"
46			#include "primitives/RigidBody.hpp"
47			#include "primitives/Molecule.hpp"
48
49	tim	277	namespace oopse {
50
51
52	gezelter	507	SelectionEvaluator::SelectionEvaluator(SimInfo* si)
53	tim	413	: info(si), nameFinder(info), distanceFinder(info), indexFinder(info), isLoaded_(false){
54
55	gezelter	507	nStuntDouble = info->getNGlobalAtoms() + info->getNRigidBodies();
56			}
57	tim	283
58	gezelter	507	bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) {
59	tim	288	clearDefinitionsAndLoadPredefined();
60	tim	278	this->filename = filename;
61			this->script = script;
62			if (! compiler.compile(filename, script)) {
63	gezelter	507	error = true;
64			errorMessage = compiler.getErrorMessage();
65			std::cerr << "SelectionCompiler Error: " << errorMessage << std::endl;
66			return false;
67	tim	278	}
68
69			pc = 0;
70			aatoken = compiler.getAatokenCompiled();
71			linenumbers = compiler.getLineNumbers();
72			lineIndices = compiler.getLineIndices();
73	tim	288
74			std::vector<std::vector<Token> >::const_iterator i;
75
76			isDynamic_ = false;
77			for (i = aatoken.begin(); i != aatoken.end(); ++i) {
78	gezelter	507	if (containDynamicToken(*i)) {
79			isDynamic_ = true;
80			break;
81			}
82	tim	288	}
83
84			isLoaded_ = true;
85	tim	278	return true;
86	gezelter	507	}
87	tim	278
88	gezelter	507	void SelectionEvaluator::clearState() {
89	tim	278	error = false;
90	tim	281	errorMessage = "";
91	gezelter	507	}
92	tim	278
93	gezelter	507	bool SelectionEvaluator::loadScriptString(const std::string& script) {
94	tim	278	clearState();
95	tim	281	return loadScript("", script);
96	gezelter	507	}
97	tim	278
98	gezelter	507	bool SelectionEvaluator::loadScriptFile(const std::string& filename) {
99	tim	278	clearState();
100			return loadScriptFileInternal(filename);
101	gezelter	507	}
102	tim	278
103	gezelter	507	bool SelectionEvaluator::loadScriptFileInternal(const std::string & filename) {
104			std::ifstream ifs(filename.c_str());
105	tim	288	if (!ifs.is_open()) {
106	gezelter	507	return false;
107	tim	288	}
108
109			const int bufferSize = 65535;
110			char buffer[bufferSize];
111			std::string script;
112			while(ifs.getline(buffer, bufferSize)) {
113	gezelter	507	script += buffer;
114	tim	288	}
115			return loadScript(filename, script);
116	gezelter	507	}
117	tim	282
118	tim	770	void SelectionEvaluator::instructionDispatchLoop(OOPSEBitSet& bs){
119	tim	288
120	tim	281	while ( pc < aatoken.size()) {
121	gezelter	507	statement = aatoken[pc++];
122			statementLength = statement.size();
123			Token token = statement[0];
124			switch (token.tok) {
125			case Token::define:
126			define();
127			break;
128			case Token::select:
129			select(bs);
130			break;
131			default:
132			unrecognizedCommand(token);
133			return;
134			}
135	tim	278	}
136	tim	288
137	gezelter	507	}
138	tim	278
139	tim	770	OOPSEBitSet SelectionEvaluator::expression(const std::vector<Token>& code, int pcStart) {
140			OOPSEBitSet bs;
141			std::stack<OOPSEBitSet> stack;
142	tim	283
143	tim	288	for (int pc = pcStart; pc < code.size(); ++pc) {
144	tim	278	Token instruction = code[pc];
145	tim	282
146	tim	278	switch (instruction.tok) {
147	tim	281	case Token::expressionBegin:
148	tim	278	break;
149	tim	281	case Token::expressionEnd:
150	tim	282	break;
151	tim	281	case Token::all:
152	tim	770	bs = OOPSEBitSet(nStuntDouble);
153	tim	283	bs.setAll();
154			stack.push(bs);
155	tim	278	break;
156	tim	281	case Token::none:
157	tim	770	bs = OOPSEBitSet(nStuntDouble);
158	tim	283	stack.push(bs);
159	tim	278	break;
160	tim	281	case Token::opOr:
161	tim	283	bs = stack.top();
162			stack.pop();
163			stack.top() \|= bs;
164	tim	278	break;
165	tim	281	case Token::opAnd:
166	tim	283	bs = stack.top();
167			stack.pop();
168			stack.top() &= bs;
169	tim	278	break;
170	tim	281	case Token::opNot:
171	tim	283	stack.top().flip();
172	tim	278	break;
173	tim	281	case Token::within:
174	tim	283
175			withinInstruction(instruction, stack.top());
176	tim	278	break;
177	gezelter	507	//case Token::selected:
178			// stack.push(getSelectionSet());
179			// break;
180	tim	281	case Token::name:
181	tim	283	stack.push(nameInstruction(boost::any_cast<std::string>(instruction.value)));
182	tim	278	break;
183	tim	295	case Token::index:
184			stack.push(indexInstruction(instruction.value));
185	tim	281	break;
186			case Token::identifier:
187	tim	283	stack.push(lookupValue(boost::any_cast<std::string>(instruction.value)));
188	tim	281	break;
189			case Token::opLT:
190			case Token::opLE:
191			case Token::opGE:
192			case Token::opGT:
193			case Token::opEQ:
194			case Token::opNE:
195	tim	283	stack.push(comparatorInstruction(instruction));
196	tim	278	break;
197			default:
198			unrecognizedExpression();
199			}
200			}
201	tim	283	if (stack.size() != 1)
202	tim	278	evalError("atom expression compiler error - stack over/underflow");
203	tim	283
204			return stack.top();
205	tim	278	}
206
207
208
209	tim	770	OOPSEBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) {
210	tim	278	int comparator = instruction.tok;
211			int property = instruction.intValue;
212	tim	283	float comparisonValue = boost::any_cast<float>(instruction.value);
213			float propertyValue;
214	tim	770	OOPSEBitSet bs(nStuntDouble);
215	tim	295	bs.clearAll();
216	tim	283
217			SimInfo::MoleculeIterator mi;
218			Molecule* mol;
219			Molecule::AtomIterator ai;
220			Atom* atom;
221			Molecule::RigidBodyIterator rbIter;
222			RigidBody* rb;
223
224			for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {
225	tim	281
226	gezelter	507	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
227			compareProperty(atom, bs, property, comparator, comparisonValue);
228			}
229	tim	283
230	gezelter	507	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
231			compareProperty(rb, bs, property, comparator, comparisonValue);
232			}
233	tim	278	}
234
235	tim	283	return bs;
236	gezelter	507	}
237	tim	278
238	tim	770	void SelectionEvaluator::compareProperty(StuntDouble* sd, OOPSEBitSet& bs, int property, int comparator, float comparisonValue) {
239	tim	963	RealType propertyValue = 0.0;
240	gezelter	507	switch (property) {
241			case Token::mass:
242			propertyValue = sd->getMass();
243			break;
244			case Token::charge:
245			if (sd->isAtom()){
246			Atom* atom = static_cast<Atom*>(sd);
247			propertyValue = getCharge(atom);
248			} else if (sd->isRigidBody()) {
249			RigidBody* rb = static_cast<RigidBody*>(sd);
250			RigidBody::AtomIterator ai;
251			Atom* atom;
252			for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) {
253			propertyValue+= getCharge(atom);
254			}
255			}
256			break;
257	cli2	1360	case Token::x:
258			propertyValue = sd->getPos().x();
259			break;
260			case Token::y:
261			propertyValue = sd->getPos().y();
262			break;
263			case Token::z:
264			propertyValue = sd->getPos().z();
265			break;
266	gezelter	507	default:
267			unrecognizedAtomProperty(property);
268			}
269	tim	283
270	gezelter	507	bool match = false;
271			switch (comparator) {
272			case Token::opLT:
273			match = propertyValue < comparisonValue;
274			break;
275			case Token::opLE:
276			match = propertyValue <= comparisonValue;
277			break;
278			case Token::opGE:
279			match = propertyValue >= comparisonValue;
280			break;
281			case Token::opGT:
282			match = propertyValue > comparisonValue;
283			break;
284			case Token::opEQ:
285			match = propertyValue == comparisonValue;
286			break;
287			case Token::opNE:
288			match = propertyValue != comparisonValue;
289			break;
290			}
291			if (match)
292			bs.setBitOn(sd->getGlobalIndex());
293	tim	283
294	gezelter	507	}
295	tim	283
296	tim	770	void SelectionEvaluator::withinInstruction(const Token& instruction, OOPSEBitSet& bs){
297	tim	295
298	tim	281	boost::any withinSpec = instruction.value;
299	tim	295	float distance;
300	tim	282	if (withinSpec.type() == typeid(float)){
301	gezelter	507	distance = boost::any_cast<float>(withinSpec);
302	tim	295	} else if (withinSpec.type() == typeid(int)) {
303	gezelter	507	distance = boost::any_cast<int>(withinSpec);
304	tim	295	} else {
305	gezelter	507	evalError("casting error in withinInstruction");
306			bs.clearAll();
307	tim	278	}
308	tim	282
309	tim	295	bs = distanceFinder.find(bs, distance);
310	gezelter	507	}
311	tim	278
312	gezelter	507	void SelectionEvaluator::define() {
313	tim	282	assert(statement.size() >= 3);
314
315			std::string variable = boost::any_cast<std::string>(statement[1].value);
316	tim	283
317	tim	351	variables.insert(VariablesType::value_type(variable, expression(statement, 2)));
318	gezelter	507	}
319	tim	278
320	tim	283
321	gezelter	507	/** @todo */
322			void SelectionEvaluator::predefine(const std::string& script) {
323	tim	278
324	tim	282	if (compiler.compile("#predefine", script)) {
325	gezelter	507	std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled();
326			if (aatoken.size() != 1) {
327			evalError("predefinition does not have exactly 1 command:"
328			+ script);
329			return;
330			}
331			std::vector<Token> statement = aatoken[0];
332			if (statement.size() > 2) {
333			int tok = statement[1].tok;
334			if (tok == Token::identifier \|\| (tok & Token::predefinedset) == Token::predefinedset) {
335			std::string variable = boost::any_cast<std::string>(statement[1].value);
336			variables.insert(VariablesType::value_type(variable, statement));
337	tim	282
338	gezelter	507	} else {
339			evalError("invalid variable name:" + script);
340			}
341			}else {
342			evalError("bad predefinition length:" + script);
343			}
344	tim	282
345
346			} else {
347	gezelter	507	evalError("predefined set compile error:" + script +
348			"\ncompile error:" + compiler.getErrorMessage());
349	tim	282	}
350
351	gezelter	507	}
352	tim	282
353	tim	770	void SelectionEvaluator::select(OOPSEBitSet& bs){
354	tim	288	bs = expression(statement, 1);
355	gezelter	507	}
356	tim	282
357	tim	770	OOPSEBitSet SelectionEvaluator::lookupValue(const std::string& variable){
358	tim	282
359	tim	770	OOPSEBitSet bs(nStuntDouble);
360	tim	282	std::map<std::string, boost::any>::iterator i = variables.find(variable);
361	tim	295
362	tim	282	if (i != variables.end()) {
363	tim	770	if (i->second.type() == typeid(OOPSEBitSet)) {
364			return boost::any_cast<OOPSEBitSet>(i->second);
365	gezelter	507	} else if (i->second.type() == typeid(std::vector<Token>)){
366			bs = expression(boost::any_cast<std::vector<Token> >(i->second), 2);
367			i->second = bs; /*@todo fixme /
368			return bs;
369			}
370	tim	283	} else {
371	gezelter	507	unrecognizedIdentifier(variable);
372	tim	282	}
373	tim	295
374			return bs;
375	gezelter	507	}
376	tim	282
377	tim	770	OOPSEBitSet SelectionEvaluator::nameInstruction(const std::string& name){
378	tim	283
379	tim	295	return nameFinder.match(name);
380	tim	288
381	gezelter	507	}
382	tim	283
383	gezelter	507	bool SelectionEvaluator::containDynamicToken(const std::vector<Token>& tokens){
384	tim	288	std::vector<Token>::const_iterator i;
385			for (i = tokens.begin(); i != tokens.end(); ++i) {
386	gezelter	507	if (i->tok & Token::dynamic) {
387			return true;
388			}
389	tim	288	}
390	tim	283
391	tim	288	return false;
392	gezelter	507	}
393	tim	288
394	gezelter	507	void SelectionEvaluator::clearDefinitionsAndLoadPredefined() {
395	tim	288	variables.clear();
396			//load predefine
397			//predefine();
398	gezelter	507	}
399	tim	288
400	tim	770	OOPSEBitSet SelectionEvaluator::evaluate() {
401			OOPSEBitSet bs(nStuntDouble);
402	tim	288	if (isLoaded_) {
403	gezelter	507	pc = 0;
404			instructionDispatchLoop(bs);
405	tim	288	}
406
407			return bs;
408	gezelter	507	}
409	tim	295
410	tim	770	OOPSEBitSet SelectionEvaluator::indexInstruction(const boost::any& value) {
411			OOPSEBitSet bs(nStuntDouble);
412	tim	295
413			if (value.type() == typeid(int)) {
414	gezelter	507	int index = boost::any_cast<int>(value);
415			if (index < 0 \|\| index >= bs.size()) {
416			invalidIndex(index);
417			} else {
418			bs = indexFinder.find(index);
419			}
420	tim	295	} else if (value.type() == typeid(std::pair<int, int>)) {
421	gezelter	507	std::pair<int, int> indexRange= boost::any_cast<std::pair<int, int> >(value);
422			assert(indexRange.first <= indexRange.second);
423			if (indexRange.first < 0 \|\| indexRange.second >= bs.size()) {
424			invalidIndexRange(indexRange);
425			}else {
426			bs = indexFinder.find(indexRange.first, indexRange.second);
427			}
428	tim	295	}
429
430			return bs;
431	gezelter	507	}
432	tim	295
433	tim	432
434	tim	963	RealType SelectionEvaluator::getCharge(Atom* atom) {
435			RealType charge =0.0;
436	tim	432	AtomType* atomType = atom->getAtomType();
437			if (atomType->isCharge()) {
438	gezelter	507	GenericData* data = atomType->getPropertyByName("Charge");
439			if (data != NULL) {
440			DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
441	tim	432
442	gezelter	507	if (doubleData != NULL) {
443			charge = doubleData->getData();
444	tim	432
445	gezelter	507	} else {
446			sprintf( painCave.errMsg,
447			"Can not cast GenericData to DoubleGenericData\n");
448			painCave.severity = OOPSE_ERROR;
449			painCave.isFatal = 1;
450			simError();
451			}
452			}
453	tim	432	}
454
455			return charge;
456	gezelter	507	}
457	tim	432
458			}