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root/OpenMD/branches/development/src/brains/Stats.cpp
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Comparing branches/development/src/brains/Stats.cpp (file contents):
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC vs.
Revision 1859 by gezelter, Thu Apr 4 19:42:59 2013 UTC

# Line 313 | Line 313 | namespace OpenMD {
313      data_[ELECTRONIC_TEMPERATURE] = electronic_temperature;
314      statsMap_["ELECTRONIC_TEMPERATURE"] = ELECTRONIC_TEMPERATURE;
315  
316 +    StatsData com;
317 +    com.units =  "A";
318 +    com.title =  "Center of Mass";
319 +    com.dataType = "Vector3d";
320 +    com.accumulator = new VectorAccumulator();
321 +    data_[COM] = com;
322 +    statsMap_["COM"] =  COM;
323 +
324 +    StatsData comVel;
325 +    comVel.units =  "A/fs";
326 +    comVel.title =  "Center of Mass Velocity";
327 +    comVel.dataType = "Vector3d";
328 +    comVel.accumulator = new VectorAccumulator();
329 +    data_[COM_VELOCITY] = comVel;
330 +    statsMap_["COM_VELOCITY"] =  COM_VELOCITY;
331 +
332 +    StatsData angMom;
333 +    angMom.units =  "amu A^2/fs";
334 +    angMom.title =  "Angular Momentum";
335 +    angMom.dataType = "Vector3d";
336 +    angMom.accumulator = new VectorAccumulator();
337 +    data_[ANGULAR_MOMENTUM] = angMom;
338 +    statsMap_["ANGULAR_MOMENTUM"] =  ANGULAR_MOMENTUM;
339 +
340      // Now, set some defaults in the mask:
341  
342      Globals* simParams = info_->getSimParams();
# Line 487 | Line 511 | namespace OpenMD {
511          case TAGGED_PAIR_DISTANCE:
512            dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTaggedAtomPairDistance());
513            break;
514 +        case ELECTRONIC_TEMPERATURE:
515 +          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getElectronicTemperature());
516 +          break;
517 +        case COM:
518 +          dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getCom());
519 +          break;
520 +        case COM_VELOCITY:
521 +          dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getComVel());
522 +          break;
523 +        case ANGULAR_MOMENTUM:
524 +          dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getAngularMomentum());
525 +          break;
526            /*
527          case SHADOWH:
528            dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getShadowHamiltionian());
# Line 495 | Line 531 | namespace OpenMD {
531            dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getHelfandMoment());
532            break;
533            */
498 –        case ELECTRONIC_TEMPERATURE:
499 –          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getElectronicTemperature());
500 –          break;
534          }
535        }
536      }

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