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root/OpenMD/trunk/src/brains/Stats.cpp
Revision: 1879
Committed: Sun Jun 16 15:15:42 2013 UTC (12 years, 4 months ago) by gezelter
File size: 21785 byte(s)
Log Message: 
MERGE OpenMD development 1783:1878 into trunk

File Contents

# User Rev Content
1 gezelter 507 /*
2 chuckv 1402 * Copyright (c) 2005, 2009 The University of Notre Dame. All Rights Reserved.
3 gezelter 246 *
4     * The University of Notre Dame grants you ("Licensee") a
5     * non-exclusive, royalty free, license to use, modify and
6     * redistribute this software in source and binary code form, provided
7     * that the following conditions are met:
8     *
9 gezelter 1390 * 1. Redistributions of source code must retain the above copyright
10 gezelter 246 * notice, this list of conditions and the following disclaimer.
11     *
12 gezelter 1390 * 2. Redistributions in binary form must reproduce the above copyright
13 gezelter 246 * notice, this list of conditions and the following disclaimer in the
14     * documentation and/or other materials provided with the
15     * distribution.
16     *
17     * This software is provided "AS IS," without a warranty of any
18     * kind. All express or implied conditions, representations and
19     * warranties, including any implied warranty of merchantability,
20     * fitness for a particular purpose or non-infringement, are hereby
21     * excluded. The University of Notre Dame and its licensors shall not
22     * be liable for any damages suffered by licensee as a result of
23     * using, modifying or distributing the software or its
24     * derivatives. In no event will the University of Notre Dame or its
25     * licensors be liable for any lost revenue, profit or data, or for
26     * direct, indirect, special, consequential, incidental or punitive
27     * damages, however caused and regardless of the theory of liability,
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 gezelter 1390 *
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 gezelter 1879 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39 gezelter 1782 * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40     * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41 gezelter 246 */
42    
43 gezelter 507 /**
44     * @file Stats.cpp
45     * @author tlin
46     * @date 11/04/2004
47     * @time 14:26am
48     * @version 1.0
49     */
50 gezelter 246
51     #include "brains/Stats.hpp"
52 gezelter 1782 #include "brains/Thermo.hpp"
53 gezelter 246
54 gezelter 1390 namespace OpenMD {
55 gezelter 246
56 gezelter 1782 Stats::Stats(SimInfo* info) : isInit_(false), info_(info) {
57 gezelter 246
58     if (!isInit_) {
59 gezelter 507 init();
60     isInit_ = true;
61 gezelter 246 }
62 gezelter 507 }
63 gezelter 246
64 gezelter 507 void Stats::init() {
65 gezelter 1782
66     data_.resize(Stats::ENDINDEX);
67 gezelter 246
68 gezelter 1782 StatsData time;
69     time.units = "fs";
70     time.title = "Time";
71     time.dataType = "RealType";
72     time.accumulator = new Accumulator();
73     data_[TIME] = time;
74     statsMap_["TIME"] = TIME;
75    
76     StatsData total_energy;
77     total_energy.units = "kcal/mol";
78     total_energy.title = "Total Energy";
79     total_energy.dataType = "RealType";
80     total_energy.accumulator = new Accumulator();
81     data_[TOTAL_ENERGY] = total_energy;
82     statsMap_["TOTAL_ENERGY"] = TOTAL_ENERGY;
83    
84     StatsData potential_energy;
85     potential_energy.units = "kcal/mol";
86     potential_energy.title = "Potential Energy";
87     potential_energy.dataType = "RealType";
88     potential_energy.accumulator = new Accumulator();
89     data_[POTENTIAL_ENERGY] = potential_energy;
90     statsMap_["POTENTIAL_ENERGY"] = POTENTIAL_ENERGY;
91    
92     StatsData kinetic_energy;
93     kinetic_energy.units = "kcal/mol";
94     kinetic_energy.title = "Kinetic Energy";
95     kinetic_energy.dataType = "RealType";
96     kinetic_energy.accumulator = new Accumulator();
97     data_[KINETIC_ENERGY] = kinetic_energy;
98     statsMap_["KINETIC_ENERGY"] = KINETIC_ENERGY;
99    
100     StatsData temperature;
101     temperature.units = "K";
102     temperature.title = "Temperature";
103     temperature.dataType = "RealType";
104     temperature.accumulator = new Accumulator();
105     data_[TEMPERATURE] = temperature;
106     statsMap_["TEMPERATURE"] = TEMPERATURE;
107    
108     StatsData pressure;
109     pressure.units = "atm";
110     pressure.title = "Pressure";
111     pressure.dataType = "RealType";
112     pressure.accumulator = new Accumulator();
113     data_[PRESSURE] = pressure;
114     statsMap_["PRESSURE"] = PRESSURE;
115    
116     StatsData volume;
117     volume.units = "A^3";
118     volume.title = "Volume";
119     volume.dataType = "RealType";
120     volume.accumulator = new Accumulator();
121     data_[VOLUME] = volume;
122     statsMap_["VOLUME"] = VOLUME;
123    
124     StatsData hullvolume;
125     hullvolume.units = "A^3";
126     hullvolume.title = "Hull Volume";
127     hullvolume.dataType = "RealType";
128     hullvolume.accumulator = new Accumulator();
129     data_[HULLVOLUME] = hullvolume;
130     statsMap_["HULLVOLUME"] = HULLVOLUME;
131    
132     StatsData gyrvolume;
133     gyrvolume.units = "A^3";
134     gyrvolume.title = "Gyrational Volume";
135     gyrvolume.dataType = "RealType";
136     gyrvolume.accumulator = new Accumulator();
137     data_[GYRVOLUME] = gyrvolume;
138     statsMap_["GYRVOLUME"] = GYRVOLUME;
139    
140     StatsData conserved_quantity;
141     conserved_quantity.units = "kcal/mol";
142     conserved_quantity.title = "Conserved Quantity";
143     conserved_quantity.dataType = "RealType";
144     conserved_quantity.accumulator = new Accumulator();
145     data_[CONSERVED_QUANTITY] = conserved_quantity;
146     statsMap_["CONSERVED_QUANTITY"] = CONSERVED_QUANTITY;
147    
148     StatsData translational_kinetic;
149     translational_kinetic.units = "kcal/mol";
150     translational_kinetic.title = "Translational Kinetic";
151     translational_kinetic.dataType = "RealType";
152     translational_kinetic.accumulator = new Accumulator();
153     data_[TRANSLATIONAL_KINETIC] = translational_kinetic;
154     statsMap_["TRANSLATIONAL_KINETIC"] = TRANSLATIONAL_KINETIC;
155    
156     StatsData rotational_kinetic;
157     rotational_kinetic.units = "kcal/mol";
158     rotational_kinetic.title = "Rotational Kinetic";
159     rotational_kinetic.dataType = "RealType";
160     rotational_kinetic.accumulator = new Accumulator();
161     data_[ROTATIONAL_KINETIC] = rotational_kinetic;
162     statsMap_["ROTATIONAL_KINETIC"] = ROTATIONAL_KINETIC;
163    
164     StatsData long_range_potential;
165     long_range_potential.units = "kcal/mol";
166     long_range_potential.title = "Long Range Potential";
167     long_range_potential.dataType = "RealType";
168     long_range_potential.accumulator = new Accumulator();
169     data_[LONG_RANGE_POTENTIAL] = long_range_potential;
170     statsMap_["LONG_RANGE_POTENTIAL"] = LONG_RANGE_POTENTIAL;
171    
172     StatsData vanderwaals_potential;
173     vanderwaals_potential.units = "kcal/mol";
174     vanderwaals_potential.title = "van der waals Potential";
175     vanderwaals_potential.dataType = "RealType";
176     vanderwaals_potential.accumulator = new Accumulator();
177     data_[VANDERWAALS_POTENTIAL] = vanderwaals_potential;
178     statsMap_["VANDERWAALS_POTENTIAL"] = VANDERWAALS_POTENTIAL;
179    
180     StatsData electrostatic_potential;
181     electrostatic_potential.units = "kcal/mol";
182     electrostatic_potential.title = "Electrostatic Potential";
183     electrostatic_potential.dataType = "RealType";
184     electrostatic_potential.accumulator = new Accumulator();
185     data_[ELECTROSTATIC_POTENTIAL] = electrostatic_potential;
186     statsMap_["ELECTROSTATIC_POTENTIAL"] = ELECTROSTATIC_POTENTIAL;
187    
188     StatsData metallic_potential;
189     metallic_potential.units = "kcal/mol";
190     metallic_potential.title = "Metallic Potential";
191     metallic_potential.dataType = "RealType";
192     metallic_potential.accumulator = new Accumulator();
193     data_[METALLIC_POTENTIAL] = metallic_potential;
194     statsMap_["METALLIC_POTENTIAL"] = METALLIC_POTENTIAL;
195    
196     StatsData hydrogenbonding_potential;
197     hydrogenbonding_potential.units = "kcal/mol";
198 gezelter 1834 hydrogenbonding_potential.title = "Hydrogen Bonding Potential";
199 gezelter 1782 hydrogenbonding_potential.dataType = "RealType";
200     hydrogenbonding_potential.accumulator = new Accumulator();
201     data_[HYDROGENBONDING_POTENTIAL] = hydrogenbonding_potential;
202     statsMap_["HYDROGENBONDING_POTENTIAL"] = HYDROGENBONDING_POTENTIAL;
203    
204     StatsData short_range_potential;
205     short_range_potential.units = "kcal/mol";
206     short_range_potential.title = "Short Range Potential";
207     short_range_potential.dataType = "RealType";
208     short_range_potential.accumulator = new Accumulator();
209     data_[SHORT_RANGE_POTENTIAL] = short_range_potential;
210     statsMap_["SHORT_RANGE_POTENTIAL"] = SHORT_RANGE_POTENTIAL;
211    
212     StatsData bond_potential;
213     bond_potential.units = "kcal/mol";
214     bond_potential.title = "Bond Potential";
215     bond_potential.dataType = "RealType";
216     bond_potential.accumulator = new Accumulator();
217     data_[BOND_POTENTIAL] = bond_potential;
218     statsMap_["BOND_POTENTIAL"] = BOND_POTENTIAL;
219    
220     StatsData bend_potential;
221     bend_potential.units = "kcal/mol";
222     bend_potential.title = "Bend Potential";
223     bend_potential.dataType = "RealType";
224     bend_potential.accumulator = new Accumulator();
225     data_[BEND_POTENTIAL] = bend_potential;
226     statsMap_["BEND_POTENTIAL"] = BEND_POTENTIAL;
227 gezelter 1291
228 gezelter 1782 StatsData dihedral_potential;
229     dihedral_potential.units = "kcal/mol";
230     dihedral_potential.title = "Dihedral Potential";
231     dihedral_potential.dataType = "RealType";
232     dihedral_potential.accumulator = new Accumulator();
233     data_[DIHEDRAL_POTENTIAL] = dihedral_potential;
234     statsMap_["DIHEDRAL_POTENTIAL"] = DIHEDRAL_POTENTIAL;
235 tim 681
236 gezelter 1782 StatsData inversion_potential;
237     inversion_potential.units = "kcal/mol";
238     inversion_potential.title = "Inversion Potential";
239     inversion_potential.dataType = "RealType";
240     inversion_potential.accumulator = new Accumulator();
241     data_[INVERSION_POTENTIAL] = inversion_potential;
242     statsMap_["INVERSION_POTENTIAL"] = INVERSION_POTENTIAL;
243    
244     StatsData vraw;
245     vraw.units = "kcal/mol";
246     vraw.title = "Raw Potential";
247     vraw.dataType = "RealType";
248     vraw.accumulator = new Accumulator();
249     data_[RAW_POTENTIAL] = vraw;
250     statsMap_["RAW_POTENTIAL"] = RAW_POTENTIAL;
251    
252     StatsData vrestraint;
253     vrestraint.units = "kcal/mol";
254     vrestraint.title = "Restraint Potential";
255     vrestraint.dataType = "RealType";
256     vrestraint.accumulator = new Accumulator();
257     data_[RESTRAINT_POTENTIAL] = vrestraint;
258     statsMap_["RESTRAINT_POTENTIAL"] = RESTRAINT_POTENTIAL;
259    
260     StatsData pressure_tensor;
261     pressure_tensor.units = "amu*fs^-2*Ang^-1";
262     pressure_tensor.title = "Ptensor";
263     pressure_tensor.dataType = "Mat3x3d";
264     pressure_tensor.accumulator = new MatrixAccumulator();
265     data_[PRESSURE_TENSOR] = pressure_tensor;
266     statsMap_["PRESSURE_TENSOR"] = PRESSURE_TENSOR;
267    
268     StatsData system_dipole;
269     system_dipole.units = "C*m";
270     system_dipole.title = "System Dipole";
271     system_dipole.dataType = "Vector3d";
272     system_dipole.accumulator = new VectorAccumulator();
273     data_[SYSTEM_DIPOLE] = system_dipole;
274     statsMap_["SYSTEM_DIPOLE"] = SYSTEM_DIPOLE;
275    
276     StatsData tagged_pair_distance;
277     tagged_pair_distance.units = "Ang";
278     tagged_pair_distance.title = "Tagged_Pair_Distance";
279     tagged_pair_distance.dataType = "RealType";
280     tagged_pair_distance.accumulator = new Accumulator();
281     data_[TAGGED_PAIR_DISTANCE] = tagged_pair_distance;
282     statsMap_["TAGGED_PAIR_DISTANCE"] = TAGGED_PAIR_DISTANCE;
283    
284     StatsData shadowh;
285     shadowh.units = "kcal/mol";
286     shadowh.title = "Shadow Hamiltonian";
287     shadowh.dataType = "RealType";
288     shadowh.accumulator = new Accumulator();
289     data_[SHADOWH] = shadowh;
290     statsMap_["SHADOWH"] = SHADOWH;
291    
292     StatsData helfandmoment;
293     helfandmoment.units = "Ang*kcal/mol";
294     helfandmoment.title = "Thermal Helfand Moment";
295     helfandmoment.dataType = "Vector3d";
296     helfandmoment.accumulator = new VectorAccumulator();
297     data_[HELFANDMOMENT] = helfandmoment;
298     statsMap_["HELFANDMOMENT"] = HELFANDMOMENT;
299    
300     StatsData heatflux;
301     heatflux.units = "amu/fs^3";
302     heatflux.title = "Heat Flux";
303     heatflux.dataType = "Vector3d";
304     heatflux.accumulator = new VectorAccumulator();
305     data_[HEATFLUX] = heatflux;
306     statsMap_["HEATFLUX"] = HEATFLUX;
307    
308     StatsData electronic_temperature;
309     electronic_temperature.units = "K";
310     electronic_temperature.title = "Electronic Temperature";
311     electronic_temperature.dataType = "RealType";
312     electronic_temperature.accumulator = new Accumulator();
313     data_[ELECTRONIC_TEMPERATURE] = electronic_temperature;
314     statsMap_["ELECTRONIC_TEMPERATURE"] = ELECTRONIC_TEMPERATURE;
315    
316 gezelter 1879 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 gezelter 1782 // Now, set some defaults in the mask:
341    
342     Globals* simParams = info_->getSimParams();
343     std::string statFileFormatString = simParams->getStatFileFormat();
344     parseStatFileFormat(statFileFormatString);
345    
346     // if we're doing a thermodynamic integration, we'll want the raw
347     // potential as well as the full potential:
348    
349     if (simParams->getUseThermodynamicIntegration())
350     statsMask_.set(RAW_POTENTIAL);
351    
352     // if we've got restraints turned on, we'll also want a report of the
353     // total harmonic restraints
354     if (simParams->getUseRestraints()){
355     statsMask_.set(RESTRAINT_POTENTIAL);
356     }
357    
358     if (simParams->havePrintPressureTensor() &&
359     simParams->getPrintPressureTensor()){
360     statsMask_.set(PRESSURE_TENSOR);
361     }
362    
363     // Why do we have both of these?
364     if (simParams->getAccumulateBoxDipole()) {
365     statsMask_.set(SYSTEM_DIPOLE);
366     }
367     if (info_->getCalcBoxDipole()){
368     statsMask_.set(SYSTEM_DIPOLE);
369     }
370    
371     if (simParams->havePrintHeatFlux()) {
372     if (simParams->getPrintHeatFlux()){
373     statsMask_.set(HEATFLUX);
374     }
375     }
376    
377    
378     if (simParams->haveTaggedAtomPair() && simParams->havePrintTaggedPairDistance()) {
379     if (simParams->getPrintTaggedPairDistance()) {
380     statsMask_.set(TAGGED_PAIR_DISTANCE);
381     }
382     }
383    
384 gezelter 507 }
385 gezelter 246
386 gezelter 1782 void Stats::parseStatFileFormat(const std::string& format) {
387     StringTokenizer tokenizer(format, " ,;|\t\n\r");
388    
389     while(tokenizer.hasMoreTokens()) {
390     std::string token(tokenizer.nextToken());
391     toUpper(token);
392     StatsMapType::iterator i = statsMap_.find(token);
393     if (i != statsMap_.end()) {
394     statsMask_.set(i->second);
395     } else {
396     sprintf( painCave.errMsg,
397     "Stats::parseStatFileFormat: %s is not a recognized\n"
398     "\tstatFileFormat keyword.\n", token.c_str() );
399     painCave.isFatal = 0;
400     painCave.severity = OPENMD_ERROR;
401     simError();
402     }
403     }
404     }
405    
406 gezelter 1879 Stats::~Stats() {
407     data_.clear();
408     statsMap_.clear();
409     }
410 gezelter 1782
411     std::string Stats::getTitle(int index) {
412     assert(index >=0 && index < ENDINDEX);
413     return data_[index].title;
414     }
415    
416     std::string Stats::getUnits(int index) {
417     assert(index >=0 && index < ENDINDEX);
418     return data_[index].units;
419     }
420    
421     std::string Stats::getDataType(int index) {
422     assert(index >=0 && index < ENDINDEX);
423     return data_[index].dataType;
424     }
425    
426     void Stats::collectStats(){
427     Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
428     Thermo thermo(info_);
429    
430     for (unsigned int i = 0; i < statsMask_.size(); ++i) {
431     if (statsMask_[i]) {
432     switch (i) {
433     case TIME:
434 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getTime());
435 gezelter 1782 break;
436     case KINETIC_ENERGY:
437 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getKinetic());
438 gezelter 1782 break;
439     case POTENTIAL_ENERGY:
440 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getPotential());
441 gezelter 1782 break;
442     case TOTAL_ENERGY:
443 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTotalEnergy());
444 gezelter 1782 break;
445     case TEMPERATURE:
446 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTemperature());
447 gezelter 1782 break;
448     case PRESSURE:
449 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getPressure());
450 gezelter 1782 break;
451     case VOLUME:
452 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getVolume());
453 gezelter 1782 break;
454     case CONSERVED_QUANTITY:
455 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getConservedQuantity());
456 gezelter 1782 break;
457     case PRESSURE_TENSOR:
458     dynamic_cast<MatrixAccumulator *>(data_[i].accumulator)->add(thermo.getPressureTensor());
459     break;
460     case SYSTEM_DIPOLE:
461     dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getSystemDipole());
462     break;
463     case HEATFLUX:
464     dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getHeatFlux());
465     break;
466     case HULLVOLUME:
467 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getHullVolume());
468 gezelter 1782 break;
469     case GYRVOLUME:
470 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getGyrationalVolume());
471 gezelter 1782 break;
472     case TRANSLATIONAL_KINETIC:
473 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTranslationalKinetic());
474 gezelter 1782 break;
475     case ROTATIONAL_KINETIC:
476 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getRotationalKinetic());
477 gezelter 1782 break;
478     case LONG_RANGE_POTENTIAL:
479 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotential());
480 gezelter 1782 break;
481     case VANDERWAALS_POTENTIAL:
482 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotentials()[VANDERWAALS_FAMILY]);
483 gezelter 1782 break;
484     case ELECTROSTATIC_POTENTIAL:
485 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotentials()[ELECTROSTATIC_FAMILY]);
486 gezelter 1782 break;
487     case METALLIC_POTENTIAL:
488 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotentials()[METALLIC_FAMILY]);
489 gezelter 1782 break;
490     case HYDROGENBONDING_POTENTIAL:
491 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotentials()[HYDROGENBONDING_FAMILY]);
492 gezelter 1782 break;
493     case SHORT_RANGE_POTENTIAL:
494 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getShortRangePotential());
495 gezelter 1782 break;
496     case BOND_POTENTIAL:
497 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getBondPotential());
498 gezelter 1782 break;
499     case BEND_POTENTIAL:
500 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getBendPotential());
501 gezelter 1782 break;
502     case DIHEDRAL_POTENTIAL:
503 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getTorsionPotential());
504 gezelter 1782 break;
505     case INVERSION_POTENTIAL:
506 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getInversionPotential());
507 gezelter 1782 break;
508     case RAW_POTENTIAL:
509 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getRawPotential());
510 gezelter 1782 break;
511     case RESTRAINT_POTENTIAL:
512 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getRestraintPotential());
513 gezelter 1782 break;
514     case TAGGED_PAIR_DISTANCE:
515 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTaggedAtomPairDistance());
516 gezelter 1782 break;
517 gezelter 1879 case ELECTRONIC_TEMPERATURE:
518     dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getElectronicTemperature());
519     break;
520     case COM:
521     dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getCom());
522     break;
523     case COM_VELOCITY:
524     dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getComVel());
525     break;
526     case ANGULAR_MOMENTUM:
527     dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getAngularMomentum());
528     break;
529 gezelter 1782 /*
530     case SHADOWH:
531 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getShadowHamiltionian());
532 gezelter 1782 break;
533     case HELFANDMOMENT:
534 gezelter 1791 dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getHelfandMoment());
535 gezelter 1782 break;
536     */
537     }
538     }
539     }
540     }
541    
542     int Stats::getIntData(int index) {
543     assert(index >=0 && index < ENDINDEX);
544     RealType value;
545 gezelter 1791 dynamic_cast<Accumulator *>(data_[index].accumulator)->getLastValue(value);
546 gezelter 1782 return (int) value;
547     }
548     RealType Stats::getRealData(int index) {
549     assert(index >=0 && index < ENDINDEX);
550     RealType value(0.0);
551 gezelter 1791 dynamic_cast<Accumulator *>(data_[index].accumulator)->getLastValue(value);
552 gezelter 1782 return value;
553     }
554     Vector3d Stats::getVectorData(int index) {
555     assert(index >=0 && index < ENDINDEX);
556     Vector3d value;
557     dynamic_cast<VectorAccumulator*>(data_[index].accumulator)->getLastValue(value);
558     return value;
559     }
560     Mat3x3d Stats::getMatrixData(int index) {
561     assert(index >=0 && index < ENDINDEX);
562     Mat3x3d value;
563     dynamic_cast<MatrixAccumulator*>(data_[index].accumulator)->getLastValue(value);
564     return value;
565     }
566    
567     Stats::StatsBitSet Stats::getStatsMask() {
568     return statsMask_;
569     }
570     Stats::StatsMapType Stats::getStatsMap() {
571     return statsMap_;
572     }
573     void Stats::setStatsMask(Stats::StatsBitSet mask) {
574     statsMask_ = mask;
575     }
576    
577 gezelter 246 }

Properties

Name Value
svn:executable *
svn:keywords Author Id Revision Date