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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 1903 by gezelter, Tue Jul 16 18:58:08 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      switch (property) {
381      case Token::mass:
382        propertyValue = sd->getMass();
# Line 402 | Line 403 | namespace OpenMD {
403      case Token::z:
404        propertyValue = sd->getPos().z();
405        break;
406 +    case Token::wrappedX:    
407 +      pos = sd->getPos();
408 +      info->getSnapshotManager()->getCurrentSnapshot()->wrapVector(pos);
409 +      propertyValue = pos.x();
410 +      break;
411 +    case Token::wrappedY:
412 +      pos = sd->getPos();
413 +      info->getSnapshotManager()->getCurrentSnapshot()->wrapVector(pos);
414 +      propertyValue = pos.y();
415 +      break;
416 +    case Token::wrappedZ:
417 +      pos = sd->getPos();
418 +      info->getSnapshotManager()->getCurrentSnapshot()->wrapVector(pos);
419 +      propertyValue = pos.z();
420 +      break;
421      case Token::r:
422        propertyValue = sd->getPos().length();
423        break;
# Line 440 | Line 456 | namespace OpenMD {
456                                             int property, int comparator,
457                                             float comparisonValue, int frame) {
458      RealType propertyValue = 0.0;
459 +    Vector3d pos;
460      switch (property) {
461      case Token::mass:
462        propertyValue = sd->getMass();
# Line 466 | Line 483 | namespace OpenMD {
483      case Token::z:
484        propertyValue = sd->getPos(frame).z();
485        break;
486 +    case Token::wrappedX:    
487 +      pos = sd->getPos(frame);
488 +      info->getSnapshotManager()->getSnapshot(frame)->wrapVector(pos);
489 +      propertyValue = pos.x();
490 +      break;
491 +    case Token::wrappedY:
492 +      pos = sd->getPos(frame);
493 +      info->getSnapshotManager()->getSnapshot(frame)->wrapVector(pos);
494 +      propertyValue = pos.y();
495 +      break;
496 +    case Token::wrappedZ:
497 +      pos = sd->getPos(frame);
498 +      info->getSnapshotManager()->getSnapshot(frame)->wrapVector(pos);
499 +      propertyValue = pos.z();
500 +      break;
501 +
502      case Token::r:
503        propertyValue = sd->getPos(frame).length();
504        break;
# Line 697 | Line 730 | namespace OpenMD {
730      OpenMDBitSet bs(nStuntDouble);
731      
732      bs = hullFinder.findHull();
733 <    
733 >    surfaceArea_ = hullFinder.getSurfaceArea();
734 >    hasSurfaceArea_ = true;
735      return bs;
736    }
737  
# Line 706 | Line 740 | namespace OpenMD {
740      OpenMDBitSet bs(nStuntDouble);
741      
742      bs = hullFinder.findHull(frame);
743 <    
743 >
744      return bs;
745    }
746  

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