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root/OpenMD/trunk/src/selection/SelectionEvaluator.cpp
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Comparing trunk/src/selection/SelectionEvaluator.cpp (file contents):
Revision 770 by tim, Fri Dec 2 15:38:03 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 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, 24107 (2008).          
39 + * [4]  Vardeman & Gezelter, in progress (2009).                        
40   */
41  
42   #include <stack>
# Line 45 | Line 45
45   #include "primitives/DirectionalAtom.hpp"
46   #include "primitives/RigidBody.hpp"
47   #include "primitives/Molecule.hpp"
48 + #include "io/basic_ifstrstream.hpp"
49  
50 < namespace oopse {
50 > namespace OpenMD {
51  
52  
53    SelectionEvaluator::SelectionEvaluator(SimInfo* si)
54 <    : info(si), nameFinder(info), distanceFinder(info), indexFinder(info), isLoaded_(false){
55 <    
56 <      nStuntDouble = info->getNGlobalAtoms() + info->getNRigidBodies();
54 >    : info(si), nameFinder(info), distanceFinder(info), indexFinder(info),
55 >      isLoaded_(false){    
56 >      nStuntDouble = info->getNGlobalAtoms() + info->getNGlobalRigidBodies();
57      }            
58  
59 <  bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) {
59 >  bool SelectionEvaluator::loadScript(const std::string& filename,
60 >                                      const std::string& script) {
61      clearDefinitionsAndLoadPredefined();
62      this->filename = filename;
63      this->script = script;
64      if (! compiler.compile(filename, script)) {
65        error = true;
66        errorMessage = compiler.getErrorMessage();
67 <      std::cerr << "SelectionCompiler Error: " << errorMessage << std::endl;
67 >
68 >      sprintf( painCave.errMsg,
69 >               "SelectionCompiler Error: %s\n", errorMessage.c_str());
70 >      painCave.severity = OPENMD_ERROR;
71 >      painCave.isFatal = 1;
72 >      simError();
73        return false;
74      }
75  
# Line 100 | Line 107 | namespace oopse {
107      return loadScriptFileInternal(filename);
108    }
109  
110 <  bool SelectionEvaluator::loadScriptFileInternal(const  std::string & filename) {
111 <    std::ifstream ifs(filename.c_str());
110 >  bool SelectionEvaluator::loadScriptFileInternal(const std::string & filename) {
111 >    ifstrstream ifs(filename.c_str());
112      if (!ifs.is_open()) {
113        return false;
114      }
115 <
115 >    
116      const int bufferSize = 65535;
117      char buffer[bufferSize];
118      std::string script;
# Line 114 | Line 121 | namespace oopse {
121      }
122      return loadScript(filename, script);
123    }
124 <
125 <  void SelectionEvaluator::instructionDispatchLoop(OOPSEBitSet& bs){
124 >  
125 >  void SelectionEvaluator::instructionDispatchLoop(OpenMDBitSet& bs){
126      
127      while ( pc < aatoken.size()) {
128        statement = aatoken[pc++];
# Line 136 | Line 143 | namespace oopse {
143  
144    }
145  
146 <  OOPSEBitSet SelectionEvaluator::expression(const std::vector<Token>& code, int pcStart) {
147 <    OOPSEBitSet bs;
148 <    std::stack<OOPSEBitSet> stack;
149 <    
146 >  OpenMDBitSet SelectionEvaluator::expression(const std::vector<Token>& code,
147 >                                             int pcStart) {
148 >    OpenMDBitSet bs;
149 >    std::stack<OpenMDBitSet> stack;
150 >  
151      for (int pc = pcStart; pc < code.size(); ++pc) {
152        Token instruction = code[pc];
153  
# Line 149 | Line 157 | namespace oopse {
157        case Token::expressionEnd:
158          break;
159        case Token::all:
160 <        bs = OOPSEBitSet(nStuntDouble);
160 >        bs = OpenMDBitSet(nStuntDouble);
161          bs.setAll();
162          stack.push(bs);            
163          break;
164        case Token::none:
165 <        bs = OOPSEBitSet(nStuntDouble);
165 >        bs = OpenMDBitSet(nStuntDouble);
166          stack.push(bs);            
167          break;
168        case Token::opOr:
# Line 171 | Line 179 | namespace oopse {
179          stack.top().flip();
180          break;
181        case Token::within:
174 –
182          withinInstruction(instruction, stack.top());
183          break;
184          //case Token::selected:
# Line 206 | Line 213 | namespace oopse {
213  
214  
215  
216 <  OOPSEBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) {
216 >  OpenMDBitSet SelectionEvaluator::comparatorInstruction(const Token& instruction) {
217      int comparator = instruction.tok;
218      int property = instruction.intValue;
219      float comparisonValue = boost::any_cast<float>(instruction.value);
220      float propertyValue;
221 <    OOPSEBitSet bs(nStuntDouble);
221 >    OpenMDBitSet bs(nStuntDouble);
222      bs.clearAll();
223      
224      SimInfo::MoleculeIterator mi;
# Line 220 | Line 227 | namespace oopse {
227      Atom* atom;
228      Molecule::RigidBodyIterator rbIter;
229      RigidBody* rb;
223 –    
224 –    for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {
230  
231 +    for (mol = info->beginMolecule(mi); mol != NULL;
232 +         mol = info->nextMolecule(mi)) {
233 +
234        for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
235          compareProperty(atom, bs, property, comparator, comparisonValue);
236        }
237 <        
238 <      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
239 <        compareProperty(rb, bs, property, comparator, comparisonValue);
240 <      }        
237 >    
238 >      for (rb = mol->beginRigidBody(rbIter); rb != NULL;
239 >           rb = mol->nextRigidBody(rbIter)) {
240 >        compareProperty(rb, bs, property, comparator, comparisonValue);
241 >      }
242      }
243  
244      return bs;
245    }
246  
247 <  void SelectionEvaluator::compareProperty(StuntDouble* sd, OOPSEBitSet& bs, int property, int comparator, float comparisonValue) {
248 <    double propertyValue = 0.0;
247 >  void SelectionEvaluator::compareProperty(StuntDouble* sd, OpenMDBitSet& bs,
248 >                                           int property, int comparator,
249 >                                           float comparisonValue) {
250 >    RealType propertyValue = 0.0;
251      switch (property) {
252      case Token::mass:
253        propertyValue = sd->getMass();
# Line 254 | Line 265 | namespace oopse {
265          }
266        }
267        break;
268 +    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      default:
278        unrecognizedAtomProperty(property);
279      }
# Line 281 | Line 301 | namespace oopse {
301      }
302      if (match)
303        bs.setBitOn(sd->getGlobalIndex());
304 <
304 >    
305    }
306  
307 <  void SelectionEvaluator::withinInstruction(const Token& instruction, OOPSEBitSet& bs){
307 >  void SelectionEvaluator::withinInstruction(const Token& instruction,
308 >                                             OpenMDBitSet& bs){
309      
310      boost::any withinSpec = instruction.value;
311      float distance;
# Line 299 | Line 320 | namespace oopse {
320      
321      bs = distanceFinder.find(bs, distance);            
322    }
323 <
323 >  
324    void SelectionEvaluator::define() {
325      assert(statement.size() >= 3);
326 <
326 >    
327      std::string variable = boost::any_cast<std::string>(statement[1].value);
328 <
329 <    variables.insert(VariablesType::value_type(variable, expression(statement, 2)));
328 >    
329 >    variables.insert(VariablesType::value_type(variable,
330 >                                               expression(statement, 2)));
331    }
332 +  
333  
311 –
334    /** @todo */
335    void SelectionEvaluator::predefine(const std::string& script) {
336 <
336 >    
337      if (compiler.compile("#predefine", script)) {
338        std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled();
339        if (aatoken.size() != 1) {
# Line 322 | Line 344 | namespace oopse {
344        std::vector<Token> statement = aatoken[0];
345        if (statement.size() > 2) {
346          int tok = statement[1].tok;
347 <        if (tok == Token::identifier || (tok & Token::predefinedset) == Token::predefinedset) {
347 >        if (tok == Token::identifier ||
348 >            (tok & Token::predefinedset) == Token::predefinedset) {
349            std::string variable = boost::any_cast<std::string>(statement[1].value);
350            variables.insert(VariablesType::value_type(variable, statement));
351 <
351 >          
352          } else {
353            evalError("invalid variable name:" + script);
354          }
355        }else {
356          evalError("bad predefinition length:" + script);
357 <      }
335 <
357 >      }      
358          
359      } else {
360        evalError("predefined set compile error:" + script +
361                  "\ncompile error:" + compiler.getErrorMessage());
362      }
341 –
363    }
364  
365 <  void SelectionEvaluator::select(OOPSEBitSet& bs){
365 >  void SelectionEvaluator::select(OpenMDBitSet& bs){
366      bs = expression(statement, 1);
367    }
368 <
369 <  OOPSEBitSet SelectionEvaluator::lookupValue(const std::string& variable){
370 <
371 <    OOPSEBitSet bs(nStuntDouble);
368 >  
369 >  OpenMDBitSet SelectionEvaluator::lookupValue(const std::string& variable){
370 >    
371 >    OpenMDBitSet bs(nStuntDouble);
372      std::map<std::string, boost::any>::iterator i = variables.find(variable);
373      
374      if (i != variables.end()) {
375 <      if (i->second.type() == typeid(OOPSEBitSet)) {
376 <        return boost::any_cast<OOPSEBitSet>(i->second);
375 >      if (i->second.type() == typeid(OpenMDBitSet)) {
376 >        return boost::any_cast<OpenMDBitSet>(i->second);
377        } 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 */
# Line 361 | Line 382 | namespace oopse {
382      } else {
383        unrecognizedIdentifier(variable);
384      }
385 <
385 >    
386      return bs;
387    }
388 <
389 <  OOPSEBitSet SelectionEvaluator::nameInstruction(const std::string& name){
390 <    
370 <    return nameFinder.match(name);
371 <
388 >  
389 >  OpenMDBitSet SelectionEvaluator::nameInstruction(const std::string& name){    
390 >    return nameFinder.match(name);    
391    }    
392  
393    bool SelectionEvaluator::containDynamicToken(const std::vector<Token>& tokens){
# Line 378 | Line 397 | namespace oopse {
397          return true;
398        }
399      }
400 <
400 >    
401      return false;
402    }    
403  
# Line 388 | Line 407 | namespace oopse {
407      //predefine();
408    }
409  
410 <  OOPSEBitSet SelectionEvaluator::evaluate() {
411 <    OOPSEBitSet bs(nStuntDouble);
410 >  OpenMDBitSet SelectionEvaluator::evaluate() {
411 >    OpenMDBitSet bs(nStuntDouble);
412      if (isLoaded_) {
413        pc = 0;
414        instructionDispatchLoop(bs);
# Line 398 | Line 417 | namespace oopse {
417      return bs;
418    }
419  
420 <  OOPSEBitSet SelectionEvaluator::indexInstruction(const boost::any& value) {
421 <    OOPSEBitSet bs(nStuntDouble);
420 >  OpenMDBitSet SelectionEvaluator::indexInstruction(const boost::any& value) {
421 >    OpenMDBitSet bs(nStuntDouble);
422  
423      if (value.type() == typeid(int)) {
424        int index = boost::any_cast<int>(value);
# Line 422 | Line 441 | namespace oopse {
441    }
442  
443  
444 <  double SelectionEvaluator::getCharge(Atom* atom) {
445 <    double charge =0.0;
444 >  RealType SelectionEvaluator::getCharge(Atom* atom) {
445 >    RealType charge =0.0;
446      AtomType* atomType = atom->getAtomType();
447      if (atomType->isCharge()) {
448        GenericData* data = atomType->getPropertyByName("Charge");
# Line 436 | Line 455 | namespace oopse {
455          } else {
456            sprintf( painCave.errMsg,
457                     "Can not cast GenericData to DoubleGenericData\n");
458 <          painCave.severity = OOPSE_ERROR;
458 >          painCave.severity = OPENMD_ERROR;
459            painCave.isFatal = 1;
460            simError();          
461          }

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