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Revision 1808 by gezelter, Mon Oct 22 20:42:10 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 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 44 | Line 44
44   * @file Stats.cpp
45   * @author tlin
46   * @date 11/04/2004
47 + * @time 14:26am
48   * @version 1.0
49   */
50  
# Line 194 | Line 195 | namespace OpenMD {
195  
196      StatsData hydrogenbonding_potential;
197      hydrogenbonding_potential.units =  "kcal/mol";
198 <    hydrogenbonding_potential.title =  "Metallic Potential";    
198 >    hydrogenbonding_potential.title =  "Hydrogen Bonding Potential";    
199      hydrogenbonding_potential.dataType = "RealType";
200      hydrogenbonding_potential.accumulator = new Accumulator();
201      data_[HYDROGENBONDING_POTENTIAL] = hydrogenbonding_potential;
# Line 403 | Line 404 | namespace OpenMD {
404        if (statsMask_[i]) {
405          switch (i) {
406          case TIME:
407 <          data_[i].accumulator->add(snap->getTime());
407 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getTime());
408            break;
409          case KINETIC_ENERGY:
410 <          data_[i].accumulator->add(thermo.getKinetic());
410 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getKinetic());
411            break;
412          case POTENTIAL_ENERGY:
413 <          data_[i].accumulator->add(thermo.getPotential());
413 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getPotential());
414            break;
415          case TOTAL_ENERGY:
416 <          data_[i].accumulator->add(thermo.getTotalEnergy());
416 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTotalEnergy());
417            break;
418          case TEMPERATURE:
419 <          data_[i].accumulator->add(thermo.getTemperature());
419 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTemperature());
420            break;
421          case PRESSURE:
422 <          data_[i].accumulator->add(thermo.getPressure());
422 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getPressure());
423            break;
424          case VOLUME:
425 <          data_[i].accumulator->add(thermo.getVolume());
425 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getVolume());
426            break;
427          case CONSERVED_QUANTITY:
428 <          data_[i].accumulator->add(snap->getConservedQuantity());
428 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getConservedQuantity());
429            break;
430          case PRESSURE_TENSOR:
431            dynamic_cast<MatrixAccumulator *>(data_[i].accumulator)->add(thermo.getPressureTensor());
# Line 436 | Line 437 | namespace OpenMD {
437            dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getHeatFlux());
438            break;
439          case HULLVOLUME:
440 <          data_[i].accumulator->add(thermo.getHullVolume());
440 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getHullVolume());
441            break;
442          case GYRVOLUME:
443 <          data_[i].accumulator->add(thermo.getGyrationalVolume());
443 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getGyrationalVolume());
444            break;
445          case TRANSLATIONAL_KINETIC:
446 <          data_[i].accumulator->add(thermo.getTranslationalKinetic());
446 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTranslationalKinetic());
447            break;
448          case ROTATIONAL_KINETIC:
449 <          data_[i].accumulator->add(thermo.getRotationalKinetic());
449 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getRotationalKinetic());
450            break;
451          case LONG_RANGE_POTENTIAL:
452 <          data_[i].accumulator->add(snap->getLongRangePotential());
452 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotential());
453            break;
454          case VANDERWAALS_POTENTIAL:
455 <          data_[i].accumulator->add(snap->getLongRangePotentials()[VANDERWAALS_FAMILY]);
455 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotentials()[VANDERWAALS_FAMILY]);
456            break;
457          case ELECTROSTATIC_POTENTIAL:
458 <          data_[i].accumulator->add(snap->getLongRangePotentials()[ELECTROSTATIC_FAMILY]);
458 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotentials()[ELECTROSTATIC_FAMILY]);
459            break;
460          case METALLIC_POTENTIAL:
461 <          data_[i].accumulator->add(snap->getLongRangePotentials()[METALLIC_FAMILY]);
461 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotentials()[METALLIC_FAMILY]);
462            break;
463          case HYDROGENBONDING_POTENTIAL:
464 <          data_[i].accumulator->add(snap->getLongRangePotentials()[HYDROGENBONDING_FAMILY]);
464 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotentials()[HYDROGENBONDING_FAMILY]);
465            break;
466          case SHORT_RANGE_POTENTIAL:
467 <          data_[i].accumulator->add(snap->getShortRangePotential());
467 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getShortRangePotential());
468            break;
469          case BOND_POTENTIAL:
470 <          data_[i].accumulator->add(snap->getBondPotential());
470 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getBondPotential());
471            break;
472          case BEND_POTENTIAL:
473 <          data_[i].accumulator->add(snap->getBendPotential());
473 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getBendPotential());
474            break;
475          case DIHEDRAL_POTENTIAL:
476 <          data_[i].accumulator->add(snap->getTorsionPotential());
476 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getTorsionPotential());
477            break;
478          case INVERSION_POTENTIAL:
479 <          data_[i].accumulator->add(snap->getInversionPotential());
479 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getInversionPotential());
480            break;
481          case RAW_POTENTIAL:
482 <          data_[i].accumulator->add(snap->getRawPotential());
482 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getRawPotential());
483            break;
484          case RESTRAINT_POTENTIAL:
485 <          data_[i].accumulator->add(snap->getRestraintPotential());
485 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getRestraintPotential());
486            break;
487          case TAGGED_PAIR_DISTANCE:
488 <          data_[i].accumulator->add(thermo.getTaggedAtomPairDistance());
488 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTaggedAtomPairDistance());
489            break;
490            /*
491          case SHADOWH:
492 <          data_[i].accumulator->add(thermo.getShadowHamiltionian());
492 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getShadowHamiltionian());
493            break;
494          case HELFANDMOMENT:
495 <          data_[i].accumulator->add(thermo.getHelfandMoment());
495 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getHelfandMoment());
496            break;
497            */
498          case ELECTRONIC_TEMPERATURE:
499 <          data_[i].accumulator->add(thermo.getElectronicTemperature());
499 >          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getElectronicTemperature());
500            break;
501          }
502        }
# Line 505 | Line 506 | namespace OpenMD {
506    int Stats::getIntData(int index) {
507      assert(index >=0 && index < ENDINDEX);
508      RealType value;
509 <    data_[index].accumulator->getLastValue(value);
509 >    dynamic_cast<Accumulator *>(data_[index].accumulator)->getLastValue(value);
510      return (int) value;
511    }
512    RealType Stats::getRealData(int index) {
513      assert(index >=0 && index < ENDINDEX);
514      RealType value(0.0);
515 <    data_[index].accumulator->getLastValue(value);
515 >    dynamic_cast<Accumulator *>(data_[index].accumulator)->getLastValue(value);
516      return value;
517    }
518    Vector3d Stats::getVectorData(int index) {

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