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root/OpenMD/branches/development/src/brains/Snapshot.cpp

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trunk/src/brains/Snapshot.cpp (file contents), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/brains/Snapshot.cpp (file contents), Revision 1774 by gezelter, Wed Aug 8 16:03:02 2012 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
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	+	*
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	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 51 | Line 52
52		#include "utils/NumericConstant.hpp"
53		#include "utils/simError.h"
54		#include "utils/Utility.hpp"
55	<	namespace oopse {
55	>	#include <cstdio>
56
57	<	void  Snapshot::setHmat(const Mat3x3d& m) {
58	<	const double orthoTolerance = NumericConstant::epsilon;
59	<	hmat_ = m;
60	<	invHmat_ = hmat_.inverse();
57	>	namespace OpenMD {
58	>
59	>	Snapshot::Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups) :
60	>	atomData(nAtoms), rigidbodyData(nRigidbodies),
61	>	cgData(nCutoffGroups, DataStorage::dslPosition),
62	>	orthoTolerance_(1e-6) {
63
64	<	//prepare fortran Hmat
65	<	double fortranHmat[9];
66	<	double fortranInvHmat[9];
67	<	hmat_.getArray(fortranHmat);
68	<	invHmat_.getArray(fortranInvHmat);
64	>	frameData.id = -1;
65	>	frameData.currentTime = 0;
66	>	frameData.hmat = Mat3x3d(0.0);
67	>	frameData.invHmat = Mat3x3d(0.0);
68	>	frameData.orthoRhombic = false;
69	>	frameData.bondPotential = 0.0;
70	>	frameData.bendPotential = 0.0;
71	>	frameData.torsionPotential = 0.0;
72	>	frameData.inversionPotential = 0.0;
73	>	frameData.lrPotentials = potVec(0.0);
74	>	frameData.excludedPotentials = potVec(0.0);
75	>	frameData.restraintPotential = 0.0;
76	>	frameData.rawPotential = 0.0;
77	>	frameData.xyArea = 0.0;
78	>	frameData.volume = 0.0;
79	>	frameData.thermostat = make_pair(0.0, 0.0);
80	>	frameData.electronicThermostat = make_pair(0.0, 0.0);
81	>	frameData.barostat = Mat3x3d(0.0);
82	>	frameData.stressTensor = Mat3x3d(0.0);
83	>	frameData.conductiveHeatFlux = Vector3d(0.0, 0.0, 0.0);
84
85	+	clearDerivedProperties();
86	+	}
87	+
88	+	Snapshot::Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups,
89	+	int storageLayout) :
90	+	atomData(nAtoms, storageLayout),
91	+	rigidbodyData(nRigidbodies, storageLayout),
92	+	cgData(nCutoffGroups, DataStorage::dslPosition),
93	+	orthoTolerance_(1e-6) {
94	+
95	+	frameData.id = -1;
96	+	frameData.currentTime = 0;
97	+	frameData.hmat = Mat3x3d(0.0);
98	+	frameData.invHmat = Mat3x3d(0.0);
99	+	frameData.orthoRhombic = false;
100	+	frameData.bondPotential = 0.0;
101	+	frameData.bendPotential = 0.0;
102	+	frameData.torsionPotential = 0.0;
103	+	frameData.inversionPotential = 0.0;
104	+	frameData.lrPotentials = potVec(0.0);
105	+	frameData.excludedPotentials = potVec(0.0);
106	+	frameData.restraintPotential = 0.0;
107	+	frameData.rawPotential = 0.0;
108	+	frameData.xyArea = 0.0;
109	+	frameData.volume = 0.0;
110	+	frameData.thermostat = make_pair(0.0, 0.0);
111	+	frameData.electronicThermostat = make_pair(0.0, 0.0);
112	+	frameData.barostat = Mat3x3d(0.0);
113	+	frameData.stressTensor = Mat3x3d(0.0);
114	+	frameData.conductiveHeatFlux = Vector3d(0.0, 0.0, 0.0);
115	+
116	+	clearDerivedProperties();
117	+	}
118	+
119	+	void Snapshot::clearDerivedProperties() {
120	+	frameData.totalEnergy = 0.0;
121	+	frameData.translationalKinetic = 0.0;
122	+	frameData.rotationalKinetic = 0.0;
123	+	frameData.kineticEnergy = 0.0;
124	+	frameData.potentialEnergy = 0.0;
125	+	frameData.shortRangePotential = 0.0;
126	+	frameData.longRangePotential = 0.0;
127	+	frameData.pressure = 0.0;
128	+	frameData.temperature = 0.0;
129	+	frameData.pressureTensor = Mat3x3d(0.0);
130	+	frameData.systemDipole = Vector3d(0.0);
131	+	frameData.convectiveHeatFlux = Vector3d(0.0, 0.0, 0.0);
132	+	frameData.electronicTemperature = 0.0;
133	+	frameData.COM = V3Zero;
134	+	frameData.COMvel = V3Zero;
135	+	frameData.COMw = V3Zero;
136	+
137	+	hasTotalEnergy = false;
138	+	hasTranslationalKineticEnergy = false;
139	+	hasRotationalKineticEnergy = false;
140	+	hasKineticEnergy = false;
141	+	hasShortRangePotential = false;
142	+	hasLongRangePotential = false;
143	+	hasPotentialEnergy = false;
144	+	hasXYarea = false;
145	+	hasVolume = false;
146	+	hasPressure = false;
147	+	hasTemperature = false;
148	+	hasElectronicTemperature = false;
149	+	hasCOM = false;
150	+	hasCOMvel = false;
151	+	hasCOMw = false;
152	+	hasPressureTensor = false;
153	+	hasSystemDipole = false;
154	+	hasConvectiveHeatFlux = false;
155	+	hasInertiaTensor = false;
156	+	hasGyrationalVolume = false;
157	+	hasHullVolume = false;
158	+	hasConservedQuantity = false;
159	+	}
160	+
161	+	/** Returns the id of this Snapshot */
162	+	int Snapshot::getID() {
163	+	return frameData.id;
164	+	}
165	+
166	+	/** Sets the id of this Snapshot */
167	+	void Snapshot::setID(int id) {
168	+	frameData.id = id;
169	+	}
170	+
171	+	int Snapshot::getSize() {
172	+	return atomData.getSize() + rigidbodyData.getSize();
173	+	}
174	+
175	+	/** Returns the number of atoms */
176	+	int Snapshot::getNumberOfAtoms() {
177	+	return atomData.getSize();
178	+	}
179	+
180	+	/** Returns the number of rigid bodies */
181	+	int Snapshot::getNumberOfRigidBodies() {
182	+	return rigidbodyData.getSize();
183	+	}
184	+
185	+	/** Returns the number of rigid bodies */
186	+	int Snapshot::getNumberOfCutoffGroups() {
187	+	return cgData.getSize();
188	+	}
189	+
190	+	/** Returns the H-Matrix */
191	+	Mat3x3d Snapshot::getHmat() {
192	+	return frameData.hmat;
193	+	}
194	+
195	+	/** Sets the H-Matrix */
196	+	void Snapshot::setHmat(const Mat3x3d& m) {
197	+	hasVolume = false;
198	+	frameData.hmat = m;
199	+	frameData.invHmat = frameData.hmat.inverse();
200	+
201		//determine whether the box is orthoTolerance or not
202	<	int oldOrthoRhombic = orthoRhombic_;
202	>	bool oldOrthoRhombic = frameData.orthoRhombic;
203
204	<	double smallDiag = fabs(hmat_(0, 0));
205	<	if(smallDiag > fabs(hmat_(1, 1))) smallDiag = fabs(hmat_(1, 1));
206	<	if(smallDiag > fabs(hmat_(2, 2))) smallDiag = fabs(hmat_(2, 2));
207	<	double tol = smallDiag * orthoTolerance;
204	>	RealType smallDiag = fabs(frameData.hmat(0, 0));
205	>	if(smallDiag > fabs(frameData.hmat(1, 1))) smallDiag = fabs(frameData.hmat(1, 1));
206	>	if(smallDiag > fabs(frameData.hmat(2, 2))) smallDiag = fabs(frameData.hmat(2, 2));
207	>	RealType tol = smallDiag * orthoTolerance_;
208
209	<	orthoRhombic_ = 1;
209	>	frameData.orthoRhombic = true;
210
211		for (int i = 0; i < 3; i++ ) {
212		for (int j = 0 ; j < 3; j++) {
213		if (i != j) {
214	<	if (orthoRhombic_) {
215	<	if ( fabs(hmat_(i, j)) >= tol)
216	<	orthoRhombic_ = 0;
214	>	if (frameData.orthoRhombic) {
215	>	if ( fabs(frameData.hmat(i, j)) >= tol)
216	>	frameData.orthoRhombic = false;
217		}
218		}
219		}
220		}
221	<
222	<	if( oldOrthoRhombic != orthoRhombic_ ){
223	<
224	<	if( orthoRhombic_ ) {
221	>
222	>	if( oldOrthoRhombic != frameData.orthoRhombic){
223	>
224	>	if( frameData.orthoRhombic ) {
225		sprintf( painCave.errMsg,
226	<	"OOPSE is switching from the default Non-Orthorhombic\n"
226	>	"OpenMD is switching from the default Non-Orthorhombic\n"
227		"\tto the faster Orthorhombic periodic boundary computations.\n"
228	<	"\tThis is usually a good thing, but if you wan't the\n"
228	>	"\tThis is usually a good thing, but if you want the\n"
229		"\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
230		"\tvariable ( currently set to %G ) smaller.\n",
231	<	orthoTolerance);
232	<	painCave.severity = OOPSE_INFO;
231	>	orthoTolerance_);
232	>	painCave.severity = OPENMD_INFO;
233		simError();
234		}
235		else {
236		sprintf( painCave.errMsg,
237	<	"OOPSE is switching from the faster Orthorhombic to the more\n"
237	>	"OpenMD is switching from the faster Orthorhombic to the more\n"
238		"\tflexible Non-Orthorhombic periodic boundary computations.\n"
239		"\tThis is usually because the box has deformed under\n"
240	<	"\tNPTf integration. If you wan't to live on the edge with\n"
240	>	"\tNPTf integration. If you want to live on the edge with\n"
241		"\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
242		"\tvariable ( currently set to %G ) larger.\n",
243	<	orthoTolerance);
244	<	painCave.severity = OOPSE_WARNING;
243	>	orthoTolerance_);
244	>	painCave.severity = OPENMD_WARNING;
245		simError();
246		}
247		}
248	+	}
249	+
250	+	/** Returns the inverse H-Matrix */
251	+	Mat3x3d Snapshot::getInvHmat() {
252	+	return frameData.invHmat;
253	+	}
254
255	<	//notify fortran simulation box has changed
256	<	setFortranBox(fortranHmat, fortranInvHmat, &orthoRhombic_);
255	>	RealType Snapshot::getXYarea() {
256	>	if (!hasXYarea) {
257	>	Vector3d x = frameData.hmat.getColumn(0);
258	>	Vector3d y = frameData.hmat.getColumn(1);
259	>	frameData.xyArea = cross(x,y).length();
260	>	hasXYarea = true;
261	>	}
262	>	return frameData.xyArea;
263		}
264
265	+	RealType Snapshot::getVolume() {
266	+	if (!hasVolume) {
267	+	frameData.volume = frameData.hmat.determinant();
268	+	hasVolume = true;
269	+	}
270	+	return frameData.volume;
271	+	}
272
273	+	void Snapshot::setVolume(RealType vol) {
274	+	hasVolume = true;
275	+	frameData.volume = vol;
276	+	}
277	+
278	+	/** Wrap a vector according to periodic boundary conditions */
279		void Snapshot::wrapVector(Vector3d& pos) {
280	+
281	+	Vector3d scaled = scaleVector(pos);
282	+
283	+	for (int i = 0; i < 3; i++)
284	+	scaled[i] -= roundMe(scaled[i]);
285	+
286	+	if( !frameData.orthoRhombic )
287	+	pos = frameData.hmat * scaled;
288	+	else {
289	+
290	+	// calc the wrapped real coordinates from the wrapped scaled coordinates
291	+	for (int i=0; i<3; i++) {
292	+	pos[i] = scaled[i] * frameData.hmat(i, i);
293	+	}
294	+	}
295	+	}
296
297	<	int i;
297	>	/** Scaling a vector to multiples of the periodic box */
298	>	inline Vector3d Snapshot::scaleVector(Vector3d& pos) {
299	>
300		Vector3d scaled;
301
302	<	if( !orthoRhombic_ ){
303	<
302	>	if( !frameData.orthoRhombic )
303	>	scaled = frameData.invHmat * pos;
304	>	else {
305		// calc the scaled coordinates.
306	<	scaled = invHmat_* pos;
306	>	for (int i=0; i<3; i++)
307	>	scaled[i] = pos[i] * frameData.invHmat(i, i);
308	>	}
309
310	<	// wrap the scaled coordinates
311	<	for (i = 0; i < 3; ++i) {
132	<	scaled[i] -= roundMe(scaled[i]);
133	<	}
310	>	return scaled;
311	>	}
312
313	<	// calc the wrapped real coordinates from the wrapped scaled coordinates
314	<	pos = hmat_ * scaled;
315	<
316	<	} else {//if it is orthoRhombic, we could improve efficiency by only caculating the diagonal element
313	>	void Snapshot::setCOM(const Vector3d& com) {
314	>	frameData.COM = com;
315	>	hasCOM = true;
316	>	}
317	>
318	>	void Snapshot::setCOMvel(const Vector3d& comVel) {
319	>	frameData.COMvel = comVel;
320	>	hasCOMvel = true;
321	>	}
322	>
323	>	void Snapshot::setCOMw(const Vector3d& comw) {
324	>	frameData.COMw = comw;
325	>	hasCOMw = true;
326	>	}
327	>
328	>	Vector3d Snapshot::getCOM() {
329	>	return frameData.COM;
330	>	}
331	>
332	>	Vector3d Snapshot::getCOMvel() {
333	>	return frameData.COMvel;
334	>	}
335	>
336	>	Vector3d Snapshot::getCOMw() {
337	>	return frameData.COMw;
338	>	}
339	>
340	>	RealType Snapshot::getTime() {
341	>	return frameData.currentTime;
342	>	}
343	>
344	>	void Snapshot::increaseTime(RealType dt) {
345	>	setTime(getTime() + dt);
346	>	}
347	>
348	>	void Snapshot::setTime(RealType time) {
349	>	frameData.currentTime = time;
350	>	}
351	>
352	>	void Snapshot::setBondPotential(RealType bp) {
353	>	frameData.bondPotential = bp;
354	>	}
355	>
356	>	void Snapshot::setBendPotential(RealType bp) {
357	>	frameData.bendPotential = bp;
358	>	}
359	>
360	>	void Snapshot::setTorsionPotential(RealType tp) {
361	>	frameData.torsionPotential = tp;
362	>	}
363	>
364	>	void Snapshot::setInversionPotential(RealType ip) {
365	>	frameData.inversionPotential = ip;
366	>	}
367	>
368	>
369	>	RealType Snapshot::getBondPotential() {
370	>	return frameData.bondPotential;
371	>	}
372	>	RealType Snapshot::getBendPotential() {
373	>	return frameData.bendPotential;
374	>	}
375	>	RealType Snapshot::getTorsionPotential() {
376	>	return frameData.torsionPotential;
377	>	}
378	>	RealType Snapshot::getInversionPotential() {
379	>	return frameData.inversionPotential;
380	>	}
381	>
382	>	RealType Snapshot::getShortRangePotential() {
383	>	if (!hasShortRangePotential) {
384	>	frameData.shortRangePotential = frameData.bondPotential;
385	>	frameData.shortRangePotential += frameData.bendPotential;
386	>	frameData.shortRangePotential += frameData.torsionPotential;
387	>	frameData.shortRangePotential += frameData.inversionPotential;
388	>	hasShortRangePotential = true;
389	>	}
390	>	return frameData.shortRangePotential;
391	>	}
392	>
393	>	void Snapshot::setLongRangePotential(potVec lrPot) {
394	>	frameData.lrPotentials = lrPot;
395	>	}
396
397	<	// calc the scaled coordinates.
398	<	for (i=0; i<3; i++) {
399	<	scaled[i] = pos[i] * invHmat_(i, i);
397	>	RealType Snapshot::getLongRangePotential() {
398	>	if (!hasLongRangePotential) {
399	>	for (int i = 0; i < N_INTERACTION_FAMILIES; i++) {
400	>	frameData.longRangePotential += frameData.lrPotentials[i];
401		}
402	<
403	<	// wrap the scaled coordinates
404	<	for (i = 0; i < 3; ++i) {
405	<	scaled[i] -= roundMe(scaled[i]);
148	<	}
402	>	hasLongRangePotential = true;
403	>	}
404	>	return frameData.longRangePotential;
405	>	}
406
407	<	// calc the wrapped real coordinates from the wrapped scaled coordinates
408	<	for (i=0; i<3; i++) {
409	<	pos[i] = scaled[i] * hmat_(i, i);
410	<	}
411	<
407	>	potVec Snapshot::getLongRangePotentials() {
408	>	return frameData.lrPotentials;
409	>	}
410	>
411	>	RealType Snapshot::getPotentialEnergy() {
412	>	if (!hasPotentialEnergy) {
413	>	frameData.potentialEnergy = this->getLongRangePotential();
414	>	frameData.potentialEnergy += this->getShortRangePotential();
415	>	hasPotentialEnergy = true;
416		}
417	+	return frameData.potentialEnergy;
418	+	}
419	+
420	+	void Snapshot::setExcludedPotentials(potVec exPot) {
421	+	frameData.excludedPotentials = exPot;
422	+	}
423
424	+	potVec Snapshot::getExcludedPotentials() {
425	+	return frameData.excludedPotentials;
426		}
427	+
428	+	void Snapshot::setRestraintPotential(RealType rp) {
429	+	frameData.restraintPotential = rp;
430	+	}
431	+
432	+	RealType Snapshot::getRestraintPotential() {
433	+	return frameData.restraintPotential;
434	+	}
435	+
436	+	void Snapshot::setRawPotential(RealType rp) {
437	+	frameData.rawPotential = rp;
438	+	}
439	+
440	+	RealType Snapshot::getRawPotential() {
441	+	return frameData.rawPotential;
442	+	}
443
444	<	}
444	>	RealType Snapshot::getTranslationalKineticEnergy() {
445	>	return frameData.translationalKinetic;
446	>	}
447	>
448	>	RealType Snapshot::getRotationalKineticEnergy() {
449	>	return frameData.rotationalKinetic;
450	>	}
451	>
452	>	RealType Snapshot::getKineticEnergy() {
453	>	return frameData.kineticEnergy;
454	>	}
455	>
456	>	void Snapshot::setTranslationalKineticEnergy(RealType tke) {
457	>	hasTranslationalKineticEnergy = true;
458	>	frameData.translationalKinetic = tke;
459	>	}
460	>
461	>	void Snapshot::setRotationalKineticEnergy(RealType rke) {
462	>	hasRotationalKineticEnergy = true;
463	>	frameData.rotationalKinetic = rke;
464	>	}
465	>
466	>	void Snapshot::setKineticEnergy(RealType ke) {
467	>	hasKineticEnergy = true;
468	>	frameData.kineticEnergy = ke;
469	>	}
470	>
471	>	RealType Snapshot::getTotalEnergy() {
472	>	return frameData.totalEnergy;
473	>	}
474	>
475	>	void Snapshot::setTotalEnergy(RealType te) {
476	>	hasTotalEnergy = true;
477	>	frameData.totalEnergy = te;
478	>	}
479	>
480	>	RealType Snapshot::getConservedQuantity() {
481	>	return frameData.conservedQuantity;
482	>	}
483	>
484	>	void Snapshot::setConservedQuantity(RealType cq) {
485	>	hasConservedQuantity = true;
486	>	frameData.conservedQuantity = cq;
487	>	}
488	>
489	>	RealType Snapshot::getTemperature() {
490	>	return frameData.temperature;
491	>	}
492	>
493	>	void Snapshot::setTemperature(RealType temp) {
494	>	hasTemperature = true;
495	>	frameData.temperature = temp;
496	>	}
497	>
498	>	RealType Snapshot::getElectronicTemperature() {
499	>	return frameData.electronicTemperature;
500	>	}
501	>
502	>	void Snapshot::setElectronicTemperature(RealType eTemp) {
503	>	hasElectronicTemperature = true;
504	>	frameData.electronicTemperature = eTemp;
505	>	}
506	>
507	>	RealType Snapshot::getPressure() {
508	>	return frameData.pressure;
509	>	}
510	>
511	>	void Snapshot::setPressure(RealType pressure) {
512	>	hasPressure = true;
513	>	frameData.pressure = pressure;
514	>	}
515	>
516	>	Mat3x3d Snapshot::getPressureTensor() {
517	>	return frameData.pressureTensor;
518	>	}
519	>
520	>
521	>	void Snapshot::setPressureTensor(const Mat3x3d& pressureTensor) {
522	>	hasPressureTensor = true;
523	>	frameData.pressureTensor = pressureTensor;
524	>	}
525	>
526	>	void Snapshot::setStressTensor(const Mat3x3d& stressTensor) {
527	>	frameData.stressTensor = stressTensor;
528	>	}
529	>
530	>	Mat3x3d  Snapshot::getStressTensor() {
531	>	return frameData.stressTensor;
532	>	}
533	>
534	>	void Snapshot::setConductiveHeatFlux(const Vector3d& chf) {
535	>	frameData.conductiveHeatFlux = chf;
536	>	}
537	>
538	>	Vector3d Snapshot::getConductiveHeatFlux() {
539	>	return frameData.conductiveHeatFlux;
540	>	}
541
542	+	Vector3d Snapshot::getConvectiveHeatFlux() {
543	+	return frameData.convectiveHeatFlux;
544	+	}
545	+
546	+	void Snapshot::setConvectiveHeatFlux(const Vector3d& chf) {
547	+	hasConvectiveHeatFlux = true;
548	+	frameData.convectiveHeatFlux = chf;
549	+	}
550	+
551	+	Vector3d Snapshot::getHeatFlux() {
552	+	// BE CAREFUL WITH UNITS
553	+	return getConductiveHeatFlux() + getConvectiveHeatFlux();
554	+	}
555	+
556	+	Vector3d Snapshot::getSystemDipole() {
557	+	return frameData.systemDipole;
558	+	}
559	+
560	+	void Snapshot::setSystemDipole(const Vector3d& bd) {
561	+	hasSystemDipole = true;
562	+	frameData.systemDipole = bd;
563	+	}
564	+
565	+	void Snapshot::setThermostat(const pair<RealType, RealType>& thermostat) {
566	+	frameData.thermostat = thermostat;
567	+	}
568	+
569	+	pair<RealType, RealType> Snapshot::getThermostat() {
570	+	return frameData.thermostat;
571	+	}
572	+
573	+	void Snapshot::setElectronicThermostat(const pair<RealType, RealType>& eTherm) {
574	+	frameData.electronicThermostat = eTherm;
575	+	}
576	+
577	+	pair<RealType, RealType> Snapshot::getElectronicThermostat() {
578	+	return frameData.electronicThermostat;
579	+	}
580	+
581	+	void Snapshot::setBarostat(const Mat3x3d& barostat) {
582	+	frameData.barostat = barostat;
583	+	}
584	+
585	+	Mat3x3d Snapshot::getBarostat() {
586	+	return frameData.barostat;
587	+	}
588	+
589	+	void Snapshot::setInertiaTensor(const Mat3x3d& inertiaTensor) {
590	+	frameData.inertiaTensor = inertiaTensor;
591	+	hasInertiaTensor = true;
592	+	}
593	+
594	+	Mat3x3d Snapshot::getInertiaTensor() {
595	+	return frameData.inertiaTensor;
596	+	}
597	+
598	+	void Snapshot::setGyrationalVolume(const RealType gyrationalVolume) {
599	+	frameData.gyrationalVolume = gyrationalVolume;
600	+	hasGyrationalVolume = true;
601	+	}
602	+
603	+	RealType Snapshot::getGyrationalVolume() {
604	+	return frameData.gyrationalVolume;
605	+	}
606	+
607	+	void Snapshot::setHullVolume(const RealType hullVolume) {
608	+	frameData.hullVolume = hullVolume;
609	+	hasHullVolume = true;
610	+	}
611	+
612	+	RealType Snapshot::getHullVolume() {
613	+	return frameData.hullVolume;
614	+	}
615	+
616	+	void Snapshot::setOrthoTolerance(RealType ot) {
617	+	orthoTolerance_ = ot;
618	+	}
619	+	}

Comparing:
trunk/src/brains/Snapshot.cpp (property svn:keywords), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/brains/Snapshot.cpp (property svn:keywords), Revision 1774 by gezelter, Wed Aug 8 16:03:02 2012 UTC

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