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root/OpenMD/trunk/src/selection/SelectionEvaluator.cpp
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Comparing trunk/src/selection/SelectionEvaluator.cpp (file contents):
Revision 1816 by gezelter, Fri Dec 7 18:33:33 2012 UTC vs.
Revision 1931 by gezelter, Mon Aug 19 19:20:32 2013 UTC

# Line 35 | Line 35
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 56 | Line 56 | namespace OpenMD {
56  
57    SelectionEvaluator::SelectionEvaluator(SimInfo* si)
58      : info(si), nameFinder(info), distanceFinder(info), hullFinder(info),
59 <      indexFinder(info),
59 >      indexFinder(info), hasSurfaceArea_(false),
60        isLoaded_(false){    
61        nStuntDouble = info->getNGlobalAtoms() + info->getNGlobalRigidBodies();
62      }            
# Line 376 | Line 376 | namespace OpenMD {
376                                             int property, int comparator,
377                                             float comparisonValue) {
378      RealType propertyValue = 0.0;
379 +    Vector3d pos;
380 +
381      switch (property) {
382      case Token::mass:
383        propertyValue = sd->getMass();
# Line 401 | Line 403 | namespace OpenMD {
403        break;
404      case Token::z:
405        propertyValue = sd->getPos().z();
406 +      break;
407 +    case Token::wrappedX:    
408 +      pos = sd->getPos();
409 +      info->getSnapshotManager()->getCurrentSnapshot()->wrapVector(pos);
410 +      propertyValue = pos.x();
411 +      break;
412 +    case Token::wrappedY:
413 +      pos = sd->getPos();
414 +      info->getSnapshotManager()->getCurrentSnapshot()->wrapVector(pos);
415 +      propertyValue = pos.y();
416        break;
417 +    case Token::wrappedZ:
418 +      pos = sd->getPos();
419 +      info->getSnapshotManager()->getCurrentSnapshot()->wrapVector(pos);
420 +      propertyValue = pos.z();
421 +      break;
422      case Token::r:
423        propertyValue = sd->getPos().length();
424        break;
# Line 430 | Line 447 | namespace OpenMD {
447        match = propertyValue != comparisonValue;
448        break;
449      }
450 +
451      if (match)
452        bs.setBitOn(sd->getGlobalIndex());
453  
# Line 440 | Line 458 | namespace OpenMD {
458                                             int property, int comparator,
459                                             float comparisonValue, int frame) {
460      RealType propertyValue = 0.0;
461 +    Vector3d pos;
462      switch (property) {
463      case Token::mass:
464        propertyValue = sd->getMass();
# Line 465 | Line 484 | namespace OpenMD {
484        break;
485      case Token::z:
486        propertyValue = sd->getPos(frame).z();
487 +      break;
488 +    case Token::wrappedX:    
489 +      pos = sd->getPos(frame);
490 +      info->getSnapshotManager()->getSnapshot(frame)->wrapVector(pos);
491 +      propertyValue = pos.x();
492 +      break;
493 +    case Token::wrappedY:
494 +      pos = sd->getPos(frame);
495 +      info->getSnapshotManager()->getSnapshot(frame)->wrapVector(pos);
496 +      propertyValue = pos.y();
497 +      break;
498 +    case Token::wrappedZ:
499 +      pos = sd->getPos(frame);
500 +      info->getSnapshotManager()->getSnapshot(frame)->wrapVector(pos);
501 +      propertyValue = pos.z();
502        break;
503 +
504      case Token::r:
505        propertyValue = sd->getPos(frame).length();
506        break;
# Line 697 | Line 732 | namespace OpenMD {
732      OpenMDBitSet bs(nStuntDouble);
733      
734      bs = hullFinder.findHull();
735 <    
735 >    surfaceArea_ = hullFinder.getSurfaceArea();
736 >    hasSurfaceArea_ = true;
737      return bs;
738    }
739  
# Line 706 | Line 742 | namespace OpenMD {
742      OpenMDBitSet bs(nStuntDouble);
743      
744      bs = hullFinder.findHull(frame);
745 <    
745 >
746      return bs;
747    }
748  

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