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"
#include "io/basic_ifstrstream.hpp"

namespace oopse {


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

  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();

      sprintf( painCave.errMsg,
               "SelectionCompiler Error: %s\n", errorMessage.c_str());
      painCave.severity = OOPSE_ERROR;
      painCave.isFatal = 1;
      simError();
      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) {
    ifstrstream 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:	1364
Committed:	Wed Oct 7 20:49:50 2009 UTC (15 years, 6 months ago) by cli2
Original Path:	*trunk/src/selection/SelectionEvaluator.cpp*
File size:	13843 byte(s)
Log Message:	Bug fixes in the SelectionEvaluator and SelectionCompiler Added print option in Restraints
#	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	cli2	1364	#include "io/basic_ifstrstream.hpp"
49	tim	283
50	tim	277	namespace oopse {
51
52
53	gezelter	507	SelectionEvaluator::SelectionEvaluator(SimInfo* si)
54	cli2	1364	: info(si), nameFinder(info), distanceFinder(info), indexFinder(info),
55			isLoaded_(false){
56			nStuntDouble = info->getNGlobalAtoms() + info->getNGlobalRigidBodies();
57	gezelter	507	}
58	tim	283
59	cli2	1364	bool SelectionEvaluator::loadScript(const std::string& filename,
60			const std::string& script) {
61	tim	288	clearDefinitionsAndLoadPredefined();
62	tim	278	this->filename = filename;
63			this->script = script;
64			if (! compiler.compile(filename, script)) {
65	gezelter	507	error = true;
66			errorMessage = compiler.getErrorMessage();
67	cli2	1364
68			sprintf( painCave.errMsg,
69			"SelectionCompiler Error: %s\n", errorMessage.c_str());
70			painCave.severity = OOPSE_ERROR;
71			painCave.isFatal = 1;
72			simError();
73	gezelter	507	return false;
74	tim	278	}
75
76			pc = 0;
77			aatoken = compiler.getAatokenCompiled();
78			linenumbers = compiler.getLineNumbers();
79			lineIndices = compiler.getLineIndices();
80	tim	288
81			std::vector<std::vector<Token> >::const_iterator i;
82
83			isDynamic_ = false;
84			for (i = aatoken.begin(); i != aatoken.end(); ++i) {
85	gezelter	507	if (containDynamicToken(*i)) {
86			isDynamic_ = true;
87			break;
88			}
89	tim	288	}
90
91			isLoaded_ = true;
92	tim	278	return true;
93	gezelter	507	}
94	tim	278
95	gezelter	507	void SelectionEvaluator::clearState() {
96	tim	278	error = false;
97	tim	281	errorMessage = "";
98	gezelter	507	}
99	tim	278
100	gezelter	507	bool SelectionEvaluator::loadScriptString(const std::string& script) {
101	tim	278	clearState();
102	tim	281	return loadScript("", script);
103	gezelter	507	}
104	tim	278
105	gezelter	507	bool SelectionEvaluator::loadScriptFile(const std::string& filename) {
106	tim	278	clearState();
107			return loadScriptFileInternal(filename);
108	gezelter	507	}
109	tim	278
110	cli2	1364	bool SelectionEvaluator::loadScriptFileInternal(const std::string & filename) {
111			ifstrstream ifs(filename.c_str());
112	tim	288	if (!ifs.is_open()) {
113	gezelter	507	return false;
114	tim	288	}
115	cli2	1364
116	tim	288	const int bufferSize = 65535;
117			char buffer[bufferSize];
118			std::string script;
119			while(ifs.getline(buffer, bufferSize)) {
120	gezelter	507	script += buffer;
121	tim	288	}
122			return loadScript(filename, script);
123	gezelter	507	}
124	cli2	1364
125	tim	770	void SelectionEvaluator::instructionDispatchLoop(OOPSEBitSet& bs){
126	tim	288
127	tim	281	while ( pc < aatoken.size()) {
128	gezelter	507	statement = aatoken[pc++];
129			statementLength = statement.size();
130			Token token = statement[0];
131			switch (token.tok) {
132			case Token::define:
133			define();
134			break;
135			case Token::select:
136			select(bs);
137			break;
138			default:
139			unrecognizedCommand(token);
140			return;
141			}
142	tim	278	}
143	tim	288
144	gezelter	507	}
145	tim	278
146	cli2	1364	OOPSEBitSet SelectionEvaluator::expression(const std::vector<Token>& code,
147			int pcStart) {
148	tim	770	OOPSEBitSet bs;
149	cli2	1364	std::stack<OOPSEBitSet> stack;
150
151	tim	288	for (int pc = pcStart; pc < code.size(); ++pc) {
152	tim	278	Token instruction = code[pc];
153	tim	282
154	tim	278	switch (instruction.tok) {
155	tim	281	case Token::expressionBegin:
156	tim	278	break;
157	tim	281	case Token::expressionEnd:
158	tim	282	break;
159	tim	281	case Token::all:
160	tim	770	bs = OOPSEBitSet(nStuntDouble);
161	tim	283	bs.setAll();
162			stack.push(bs);
163	tim	278	break;
164	tim	281	case Token::none:
165	tim	770	bs = OOPSEBitSet(nStuntDouble);
166	tim	283	stack.push(bs);
167	tim	278	break;
168	tim	281	case Token::opOr:
169	tim	283	bs = stack.top();
170			stack.pop();
171			stack.top() \|= bs;
172	tim	278	break;
173	tim	281	case Token::opAnd:
174	tim	283	bs = stack.top();
175			stack.pop();
176			stack.top() &= bs;
177	tim	278	break;
178	tim	281	case Token::opNot:
179	tim	283	stack.top().flip();
180	tim	278	break;
181	tim	281	case Token::within:
182	tim	283	withinInstruction(instruction, stack.top());
183	tim	278	break;
184	gezelter	507	//case Token::selected:
185			// stack.push(getSelectionSet());
186			// break;
187	tim	281	case Token::name:
188	tim	283	stack.push(nameInstruction(boost::any_cast<std::string>(instruction.value)));
189	tim	278	break;
190	tim	295	case Token::index:
191			stack.push(indexInstruction(instruction.value));
192	tim	281	break;
193			case Token::identifier:
194	tim	283	stack.push(lookupValue(boost::any_cast<std::string>(instruction.value)));
195	tim	281	break;
196			case Token::opLT:
197			case Token::opLE:
198			case Token::opGE:
199			case Token::opGT:
200			case Token::opEQ:
201			case Token::opNE:
202	tim	283	stack.push(comparatorInstruction(instruction));
203	tim	278	break;
204			default:
205			unrecognizedExpression();
206			}
207			}
208	tim	283	if (stack.size() != 1)
209	tim	278	evalError("atom expression compiler error - stack over/underflow");
210	tim	283
211			return stack.top();
212	tim	278	}
213
214
215
216	tim	770	OOPSEBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) {
217	tim	278	int comparator = instruction.tok;
218			int property = instruction.intValue;
219	tim	283	float comparisonValue = boost::any_cast<float>(instruction.value);
220			float propertyValue;
221	tim	770	OOPSEBitSet bs(nStuntDouble);
222	tim	295	bs.clearAll();
223	tim	283
224			SimInfo::MoleculeIterator mi;
225			Molecule* mol;
226			Molecule::AtomIterator ai;
227			Atom* atom;
228			Molecule::RigidBodyIterator rbIter;
229			RigidBody* rb;
230	tim	281
231	cli2	1364	for (mol = info->beginMolecule(mi); mol != NULL;
232			mol = info->nextMolecule(mi)) {
233
234	gezelter	507	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
235			compareProperty(atom, bs, property, comparator, comparisonValue);
236			}
237	cli2	1364
238			for (rb = mol->beginRigidBody(rbIter); rb != NULL;
239			rb = mol->nextRigidBody(rbIter)) {
240			compareProperty(rb, bs, property, comparator, comparisonValue);
241			}
242	tim	278	}
243
244	tim	283	return bs;
245	gezelter	507	}
246	tim	278
247	cli2	1364	void SelectionEvaluator::compareProperty(StuntDouble* sd, OOPSEBitSet& bs,
248			int property, int comparator,
249			float comparisonValue) {
250	tim	963	RealType propertyValue = 0.0;
251	gezelter	507	switch (property) {
252			case Token::mass:
253			propertyValue = sd->getMass();
254			break;
255			case Token::charge:
256			if (sd->isAtom()){
257			Atom* atom = static_cast<Atom*>(sd);
258			propertyValue = getCharge(atom);
259			} else if (sd->isRigidBody()) {
260			RigidBody* rb = static_cast<RigidBody*>(sd);
261			RigidBody::AtomIterator ai;
262			Atom* atom;
263			for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) {
264			propertyValue+= getCharge(atom);
265			}
266			}
267			break;
268	cli2	1360	case Token::x:
269			propertyValue = sd->getPos().x();
270			break;
271			case Token::y:
272			propertyValue = sd->getPos().y();
273			break;
274			case Token::z:
275			propertyValue = sd->getPos().z();
276			break;
277	gezelter	507	default:
278			unrecognizedAtomProperty(property);
279			}
280	tim	283
281	gezelter	507	bool match = false;
282			switch (comparator) {
283			case Token::opLT:
284			match = propertyValue < comparisonValue;
285			break;
286			case Token::opLE:
287			match = propertyValue <= comparisonValue;
288			break;
289			case Token::opGE:
290			match = propertyValue >= comparisonValue;
291			break;
292			case Token::opGT:
293			match = propertyValue > comparisonValue;
294			break;
295			case Token::opEQ:
296			match = propertyValue == comparisonValue;
297			break;
298			case Token::opNE:
299			match = propertyValue != comparisonValue;
300			break;
301			}
302			if (match)
303			bs.setBitOn(sd->getGlobalIndex());
304	cli2	1364
305	gezelter	507	}
306	tim	283
307	cli2	1364	void SelectionEvaluator::withinInstruction(const Token& instruction,
308			OOPSEBitSet& bs){
309	tim	295
310	tim	281	boost::any withinSpec = instruction.value;
311	tim	295	float distance;
312	tim	282	if (withinSpec.type() == typeid(float)){
313	gezelter	507	distance = boost::any_cast<float>(withinSpec);
314	tim	295	} else if (withinSpec.type() == typeid(int)) {
315	gezelter	507	distance = boost::any_cast<int>(withinSpec);
316	tim	295	} else {
317	gezelter	507	evalError("casting error in withinInstruction");
318			bs.clearAll();
319	tim	278	}
320	tim	282
321	tim	295	bs = distanceFinder.find(bs, distance);
322	gezelter	507	}
323	cli2	1364
324	gezelter	507	void SelectionEvaluator::define() {
325	tim	282	assert(statement.size() >= 3);
326	cli2	1364
327	tim	282	std::string variable = boost::any_cast<std::string>(statement[1].value);
328	cli2	1364
329			variables.insert(VariablesType::value_type(variable,
330			expression(statement, 2)));
331	gezelter	507	}
332	cli2	1364
333	tim	278
334	gezelter	507	/** @todo */
335			void SelectionEvaluator::predefine(const std::string& script) {
336	cli2	1364
337	tim	282	if (compiler.compile("#predefine", script)) {
338	gezelter	507	std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled();
339			if (aatoken.size() != 1) {
340			evalError("predefinition does not have exactly 1 command:"
341			+ script);
342			return;
343			}
344			std::vector<Token> statement = aatoken[0];
345			if (statement.size() > 2) {
346			int tok = statement[1].tok;
347	cli2	1364	if (tok == Token::identifier \|\|
348			(tok & Token::predefinedset) == Token::predefinedset) {
349	gezelter	507	std::string variable = boost::any_cast<std::string>(statement[1].value);
350			variables.insert(VariablesType::value_type(variable, statement));
351	cli2	1364
352	gezelter	507	} else {
353			evalError("invalid variable name:" + script);
354			}
355			}else {
356			evalError("bad predefinition length:" + script);
357	cli2	1364	}
358	tim	282
359			} else {
360	gezelter	507	evalError("predefined set compile error:" + script +
361			"\ncompile error:" + compiler.getErrorMessage());
362	tim	282	}
363	gezelter	507	}
364	tim	282
365	tim	770	void SelectionEvaluator::select(OOPSEBitSet& bs){
366	tim	288	bs = expression(statement, 1);
367	gezelter	507	}
368	cli2	1364
369	tim	770	OOPSEBitSet SelectionEvaluator::lookupValue(const std::string& variable){
370	cli2	1364
371	tim	770	OOPSEBitSet bs(nStuntDouble);
372	tim	282	std::map<std::string, boost::any>::iterator i = variables.find(variable);
373	tim	295
374	tim	282	if (i != variables.end()) {
375	tim	770	if (i->second.type() == typeid(OOPSEBitSet)) {
376			return boost::any_cast<OOPSEBitSet>(i->second);
377	gezelter	507	} else if (i->second.type() == typeid(std::vector<Token>)){
378			bs = expression(boost::any_cast<std::vector<Token> >(i->second), 2);
379			i->second = bs; /*@todo fixme /
380			return bs;
381			}
382	tim	283	} else {
383	gezelter	507	unrecognizedIdentifier(variable);
384	tim	282	}
385	cli2	1364
386	tim	295	return bs;
387	gezelter	507	}
388	cli2	1364
389			OOPSEBitSet SelectionEvaluator::nameInstruction(const std::string& name){
390			return nameFinder.match(name);
391	gezelter	507	}
392	tim	283
393	gezelter	507	bool SelectionEvaluator::containDynamicToken(const std::vector<Token>& tokens){
394	tim	288	std::vector<Token>::const_iterator i;
395			for (i = tokens.begin(); i != tokens.end(); ++i) {
396	gezelter	507	if (i->tok & Token::dynamic) {
397			return true;
398			}
399	tim	288	}
400	cli2	1364
401	tim	288	return false;
402	gezelter	507	}
403	tim	288
404	gezelter	507	void SelectionEvaluator::clearDefinitionsAndLoadPredefined() {
405	tim	288	variables.clear();
406			//load predefine
407			//predefine();
408	gezelter	507	}
409	tim	288
410	tim	770	OOPSEBitSet SelectionEvaluator::evaluate() {
411			OOPSEBitSet bs(nStuntDouble);
412	tim	288	if (isLoaded_) {
413	gezelter	507	pc = 0;
414			instructionDispatchLoop(bs);
415	tim	288	}
416
417			return bs;
418	gezelter	507	}
419	tim	295
420	tim	770	OOPSEBitSet SelectionEvaluator::indexInstruction(const boost::any& value) {
421			OOPSEBitSet bs(nStuntDouble);
422	tim	295
423			if (value.type() == typeid(int)) {
424	gezelter	507	int index = boost::any_cast<int>(value);
425			if (index < 0 \|\| index >= bs.size()) {
426			invalidIndex(index);
427			} else {
428			bs = indexFinder.find(index);
429			}
430	tim	295	} else if (value.type() == typeid(std::pair<int, int>)) {
431	gezelter	507	std::pair<int, int> indexRange= boost::any_cast<std::pair<int, int> >(value);
432			assert(indexRange.first <= indexRange.second);
433			if (indexRange.first < 0 \|\| indexRange.second >= bs.size()) {
434			invalidIndexRange(indexRange);
435			}else {
436			bs = indexFinder.find(indexRange.first, indexRange.second);
437			}
438	tim	295	}
439
440			return bs;
441	gezelter	507	}
442	tim	295
443	tim	432
444	tim	963	RealType SelectionEvaluator::getCharge(Atom* atom) {
445			RealType charge =0.0;
446	tim	432	AtomType* atomType = atom->getAtomType();
447			if (atomType->isCharge()) {
448	gezelter	507	GenericData* data = atomType->getPropertyByName("Charge");
449			if (data != NULL) {
450			DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
451	tim	432
452	gezelter	507	if (doubleData != NULL) {
453			charge = doubleData->getData();
454	tim	432
455	gezelter	507	} else {
456			sprintf( painCave.errMsg,
457			"Can not cast GenericData to DoubleGenericData\n");
458			painCave.severity = OOPSE_ERROR;
459			painCave.isFatal = 1;
460			simError();
461			}
462			}
463	tim	432	}
464
465			return charge;
466	gezelter	507	}
467	tim	432
468			}