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root/OpenMD/trunk/src/brains/Snapshot.cpp

Comparing trunk/src/brains/Snapshot.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2022 by gezelter, Fri Sep 26 22:22:28 2014 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).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
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		*/
42
43		/**
44		* @file Snapshot.cpp
45		* @author tlin
46		* @date 11/11/2004
46	–	* @time 10:56am
47		* @version 1.0
48		*/
49
#	Line 51 | Line 51
51		#include "utils/NumericConstant.hpp"
52		#include "utils/simError.h"
53		#include "utils/Utility.hpp"
54	+	#include <cstdio>
55	+
56		namespace OpenMD {
57
58	<	void  Snapshot::setHmat(const Mat3x3d& m) {
59	<	hmat_ = m;
60	<	invHmat_ = hmat_.inverse();
58	>	Snapshot::Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups) :
59	>	atomData(nAtoms), rigidbodyData(nRigidbodies),
60	>	cgData(nCutoffGroups, DataStorage::dslPosition),
61	>	orthoTolerance_(1e-6) {
62
63	+	frameData.id = -1;
64	+	frameData.currentTime = 0;
65	+	frameData.hmat = Mat3x3d(0.0);
66	+	frameData.invHmat = Mat3x3d(0.0);
67	+	frameData.orthoRhombic = false;
68	+	frameData.bondPotential = 0.0;
69	+	frameData.bendPotential = 0.0;
70	+	frameData.torsionPotential = 0.0;
71	+	frameData.inversionPotential = 0.0;
72	+	frameData.lrPotentials = potVec(0.0);
73	+	frameData.reciprocalPotential = 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	<	//prepare fortran Hmat
86	<	RealType fortranHmat[9];
87	<	RealType fortranInvHmat[9];
88	<	hmat_.getArray(fortranHmat);
89	<	invHmat_.getArray(fortranInvHmat);
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.bBox = Mat3x3d(0.0);
100	>	frameData.invBbox = Mat3x3d(0.0);
101	>	frameData.orthoRhombic = false;
102	>	frameData.bondPotential = 0.0;
103	>	frameData.bendPotential = 0.0;
104	>	frameData.torsionPotential = 0.0;
105	>	frameData.inversionPotential = 0.0;
106	>	frameData.lrPotentials = potVec(0.0);
107	>	frameData.reciprocalPotential = 0.0;
108	>	frameData.excludedPotentials = potVec(0.0);
109	>	frameData.restraintPotential = 0.0;
110	>	frameData.rawPotential = 0.0;
111	>	frameData.xyArea = 0.0;
112	>	frameData.volume = 0.0;
113	>	frameData.thermostat = make_pair(0.0, 0.0);
114	>	frameData.electronicThermostat = make_pair(0.0, 0.0);
115	>	frameData.barostat = Mat3x3d(0.0);
116	>	frameData.stressTensor = Mat3x3d(0.0);
117	>	frameData.conductiveHeatFlux = Vector3d(0.0, 0.0, 0.0);
118
119	+	clearDerivedProperties();
120	+	}
121	+
122	+	void Snapshot::clearDerivedProperties() {
123	+	frameData.totalEnergy = 0.0;
124	+	frameData.translationalKinetic = 0.0;
125	+	frameData.rotationalKinetic = 0.0;
126	+	frameData.kineticEnergy = 0.0;
127	+	frameData.potentialEnergy = 0.0;
128	+	frameData.shortRangePotential = 0.0;
129	+	frameData.longRangePotential = 0.0;
130	+	frameData.pressure = 0.0;
131	+	frameData.temperature = 0.0;
132	+	frameData.pressureTensor = Mat3x3d(0.0);
133	+	frameData.systemDipole = Vector3d(0.0);
134	+	frameData.systemQuadrupole = Mat3x3d(0.0);
135	+	frameData.convectiveHeatFlux = Vector3d(0.0, 0.0, 0.0);
136	+	frameData.electronicTemperature = 0.0;
137	+	frameData.COM = V3Zero;
138	+	frameData.COMvel = V3Zero;
139	+	frameData.COMw = V3Zero;
140	+
141	+	hasTotalEnergy = false;
142	+	hasTranslationalKineticEnergy = false;
143	+	hasRotationalKineticEnergy = false;
144	+	hasKineticEnergy = false;
145	+	hasShortRangePotential = false;
146	+	hasLongRangePotential = false;
147	+	hasPotentialEnergy = false;
148	+	hasXYarea = false;
149	+	hasVolume = false;
150	+	hasPressure = false;
151	+	hasTemperature = false;
152	+	hasElectronicTemperature = false;
153	+	hasCOM = false;
154	+	hasCOMvel = false;
155	+	hasCOMw = false;
156	+	hasPressureTensor = false;
157	+	hasSystemDipole = false;
158	+	hasSystemQuadrupole = false;
159	+	hasConvectiveHeatFlux = false;
160	+	hasInertiaTensor = false;
161	+	hasGyrationalVolume = false;
162	+	hasHullVolume = false;
163	+	hasConservedQuantity = false;
164	+	hasBoundingBox = false;
165	+	}
166	+
167	+	/** Returns the id of this Snapshot */
168	+	int Snapshot::getID() {
169	+	return frameData.id;
170	+	}
171	+
172	+	/** Sets the id of this Snapshot */
173	+	void Snapshot::setID(int id) {
174	+	frameData.id = id;
175	+	}
176	+
177	+	int Snapshot::getSize() {
178	+	return atomData.getSize() + rigidbodyData.getSize();
179	+	}
180	+
181	+	/** Returns the number of atoms */
182	+	int Snapshot::getNumberOfAtoms() {
183	+	return atomData.getSize();
184	+	}
185	+
186	+	/** Returns the number of rigid bodies */
187	+	int Snapshot::getNumberOfRigidBodies() {
188	+	return rigidbodyData.getSize();
189	+	}
190	+
191	+	/** Returns the number of rigid bodies */
192	+	int Snapshot::getNumberOfCutoffGroups() {
193	+	return cgData.getSize();
194	+	}
195	+
196	+	/** Returns the number of bytes in a FrameData structure */
197	+	int Snapshot::getFrameDataSize() {
198	+	return sizeof(FrameData);
199	+	}
200	+
201	+	/** Returns the H-Matrix */
202	+	Mat3x3d Snapshot::getHmat() {
203	+	return frameData.hmat;
204	+	}
205	+
206	+	/** Sets the H-Matrix */
207	+	void Snapshot::setHmat(const Mat3x3d& m) {
208	+	hasVolume = false;
209	+	frameData.hmat = m;
210	+	frameData.invHmat = frameData.hmat.inverse();
211	+
212		//determine whether the box is orthoTolerance or not
213	<	int oldOrthoRhombic = orthoRhombic_;
213	>	bool oldOrthoRhombic = frameData.orthoRhombic;
214
215	<	RealType smallDiag = fabs(hmat_(0, 0));
216	<	if(smallDiag > fabs(hmat_(1, 1))) smallDiag = fabs(hmat_(1, 1));
217	<	if(smallDiag > fabs(hmat_(2, 2))) smallDiag = fabs(hmat_(2, 2));
215	>	RealType smallDiag = fabs(frameData.hmat(0, 0));
216	>	if(smallDiag > fabs(frameData.hmat(1, 1))) smallDiag = fabs(frameData.hmat(1, 1));
217	>	if(smallDiag > fabs(frameData.hmat(2, 2))) smallDiag = fabs(frameData.hmat(2, 2));
218		RealType tol = smallDiag * orthoTolerance_;
219
220	<	orthoRhombic_ = 1;
220	>	frameData.orthoRhombic = true;
221
222		for (int i = 0; i < 3; i++ ) {
223		for (int j = 0 ; j < 3; j++) {
224		if (i != j) {
225	<	if (orthoRhombic_) {
226	<	if ( fabs(hmat_(i, j)) >= tol)
227	<	orthoRhombic_ = 0;
225	>	if (frameData.orthoRhombic) {
226	>	if ( fabs(frameData.hmat(i, j)) >= tol)
227	>	frameData.orthoRhombic = false;
228		}
229		}
230		}
231		}
232	+
233	+	if( oldOrthoRhombic != frameData.orthoRhombic){
234	+
235	+	// It is finally time to suppress these warnings once and for
236	+	// all.  They were annoying and not very informative.
237
238	<	if( oldOrthoRhombic != orthoRhombic_ ){
239	<
240	<	if( orthoRhombic_ ) {
241	<	sprintf( painCave.errMsg,
242	<	"OpenMD is switching from the default Non-Orthorhombic\n"
243	<	"\tto the faster Orthorhombic periodic boundary computations.\n"
244	<	"\tThis is usually a good thing, but if you want the\n"
245	<	"\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
246	<	"\tvariable ( currently set to %G ) smaller.\n",
247	<	orthoTolerance_);
248	<	painCave.severity = OPENMD_INFO;
249	<	simError();
250	<	}
251	<	else {
252	<	sprintf( painCave.errMsg,
253	<	"OpenMD is switching from the faster Orthorhombic to the more\n"
254	<	"\tflexible Non-Orthorhombic periodic boundary computations.\n"
255	<	"\tThis is usually because the box has deformed under\n"
256	<	"\tNPTf integration. If you want to live on the edge with\n"
257	<	"\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
258	<	"\tvariable ( currently set to %G ) larger.\n",
259	<	orthoTolerance_);
260	<	painCave.severity = OPENMD_WARNING;
111	<	simError();
112	<	}
238	>	// if( frameData.orthoRhombic ) {
239	>	//   sprintf( painCave.errMsg,
240	>	//         "OpenMD is switching from the default Non-Orthorhombic\n"
241	>	//         "\tto the faster Orthorhombic periodic boundary computations.\n"
242	>	//         "\tThis is usually a good thing, but if you want the\n"
243	>	//         "\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
244	>	//         "\tvariable ( currently set to %G ) smaller.\n",
245	>	//         orthoTolerance_);
246	>	//   painCave.severity = OPENMD_INFO;
247	>	//   simError();
248	>	// }
249	>	// else {
250	>	//   sprintf( painCave.errMsg,
251	>	//         "OpenMD is switching from the faster Orthorhombic to the more\n"
252	>	//         "\tflexible Non-Orthorhombic periodic boundary computations.\n"
253	>	//         "\tThis is usually because the box has deformed under\n"
254	>	//         "\tNPTf integration. If you want to live on the edge with\n"
255	>	//         "\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
256	>	//         "\tvariable ( currently set to %G ) larger.\n",
257	>	//         orthoTolerance_);
258	>	//   painCave.severity = OPENMD_WARNING;
259	>	//   simError();
260	>	// }
261		}
262	+	}
263	+
264	+	/** Returns the inverse H-Matrix */
265	+	Mat3x3d Snapshot::getInvHmat() {
266	+	return frameData.invHmat;
267	+	}
268
269	<	//notify fortran simulation box has changed
270	<	setFortranBox(fortranHmat, fortranInvHmat, &orthoRhombic_);
269	>	/** Returns the Bounding Box */
270	>	Mat3x3d Snapshot::getBoundingBox() {
271	>	return frameData.bBox;
272		}
273
274	+	/** Sets the Bounding Box */
275	+	void Snapshot::setBoundingBox(const Mat3x3d& m) {
276	+	frameData.bBox = m;
277	+	frameData.invBbox = frameData.bBox.inverse();
278	+	hasBoundingBox = true;
279	+	}
280
281	<	void Snapshot::wrapVector(Vector3d& pos) {
281	>	/** Returns the inverse Bounding Box */
282	>	Mat3x3d Snapshot::getInvBoundingBox() {
283	>	return frameData.invBbox;
284	>	}
285
286	<	int i;
287	<	Vector3d scaled;
286	>	RealType Snapshot::getXYarea() {
287	>	if (!hasXYarea) {
288	>	Vector3d x = frameData.hmat.getColumn(0);
289	>	Vector3d y = frameData.hmat.getColumn(1);
290	>	frameData.xyArea = cross(x,y).length();
291	>	hasXYarea = true;
292	>	}
293	>	return frameData.xyArea;
294	>	}
295
296	<	if( !orthoRhombic_ ){
296	>	RealType Snapshot::getVolume() {
297	>	if (!hasVolume) {
298	>	frameData.volume = frameData.hmat.determinant();
299	>	hasVolume = true;
300	>	}
301	>	return frameData.volume;
302	>	}
303
304	<	// calc the scaled coordinates.
305	<	scaled = invHmat_* pos;
304	>	void Snapshot::setVolume(RealType vol) {
305	>	hasVolume = true;
306	>	frameData.volume = vol;
307	>	}
308
130	–	// wrap the scaled coordinates
131	–	for (i = 0; i < 3; ++i) {
132	–	scaled[i] -= roundMe(scaled[i]);
133	–	}
309
310	<	// calc the wrapped real coordinates from the wrapped scaled coordinates
311	<	pos = hmat_ * scaled;
137	<
138	<	} else {//if it is orthoRhombic, we could improve efficiency by only caculating the diagonal element
310	>	/** Wrap a vector according to periodic boundary conditions */
311	>	void Snapshot::wrapVector(Vector3d& pos) {
312
313	<	// calc the scaled coordinates.
314	<	for (i=0; i<3; i++) {
315	<	scaled[i] = pos[i] * invHmat_(i, i);
313	>	if( !frameData.orthoRhombic ) {
314	>	Vector3d scaled = frameData.invHmat * pos;
315	>	for (int i = 0; i < 3; i++) {
316	>	scaled[i] -= roundMe( scaled[i] );
317		}
144	–
145	–	// wrap the scaled coordinates
146	–	for (i = 0; i < 3; ++i) {
147	–	scaled[i] -= roundMe(scaled[i]);
148	–	}
149	–
318		// calc the wrapped real coordinates from the wrapped scaled coordinates
319	<	for (i=0; i<3; i++) {
320	<	pos[i] = scaled[i] * hmat_(i, i);
319	>	pos = frameData.hmat * scaled;
320	>	} else {
321	>	RealType scaled;
322	>	for (int i=0; i<3; i++) {
323	>	scaled = pos[i] * frameData.invHmat(i,i);
324	>	scaled -= roundMe( scaled );
325	>	pos[i] = scaled * frameData.hmat(i,i);
326		}
154	–
327		}
156	–
328		}
329
330	<	Vector3d Snapshot::getCOM() {
331	<	if( !hasCOM_ ) {
332	<	sprintf( painCave.errMsg, "COM was requested before COM was computed!\n");
333	<	painCave.severity = OPENMD_ERROR;
334	<	simError();
330	>	/** Scaling a vector to multiples of the periodic box */
331	>	inline Vector3d Snapshot::scaleVector(Vector3d& pos) {
332	>
333	>	Vector3d scaled;
334	>
335	>	if( !frameData.orthoRhombic )
336	>	scaled = frameData.invHmat * pos;
337	>	else {
338	>	// calc the scaled coordinates.
339	>	for (int i=0; i<3; i++)
340	>	scaled[i] = pos[i] * frameData.invHmat(i, i);
341		}
342	<	return COM_;
342	>
343	>	return scaled;
344		}
345	+
346	+	void Snapshot::setCOM(const Vector3d& com) {
347	+	frameData.COM = com;
348	+	hasCOM = true;
349	+	}
350
351	+	void Snapshot::setCOMvel(const Vector3d& comVel) {
352	+	frameData.COMvel = comVel;
353	+	hasCOMvel = true;
354	+	}
355	+
356	+	void Snapshot::setCOMw(const Vector3d& comw) {
357	+	frameData.COMw = comw;
358	+	hasCOMw = true;
359	+	}
360	+
361	+	Vector3d Snapshot::getCOM() {
362	+	return frameData.COM;
363	+	}
364	+
365		Vector3d Snapshot::getCOMvel() {
366	<	if( !hasCOM_ ) {
170	<	sprintf( painCave.errMsg, "COMvel was requested before COM was computed!\n");
171	<	painCave.severity = OPENMD_ERROR;
172	<	simError();
173	<	}
174	<	return COMvel_;
366	>	return frameData.COMvel;
367		}
368
369		Vector3d Snapshot::getCOMw() {
370	<	if( !hasCOM_ ) {
371	<	sprintf( painCave.errMsg, "COMw was requested before COM was computed!\n");
372	<	painCave.severity = OPENMD_ERROR;
373	<	simError();
370	>	return frameData.COMw;
371	>	}
372	>
373	>	RealType Snapshot::getTime() {
374	>	return frameData.currentTime;
375	>	}
376	>
377	>	void Snapshot::increaseTime(RealType dt) {
378	>	setTime(getTime() + dt);
379	>	}
380	>
381	>	void Snapshot::setTime(RealType time) {
382	>	frameData.currentTime = time;
383	>	}
384	>
385	>	void Snapshot::setBondPotential(RealType bp) {
386	>	frameData.bondPotential = bp;
387	>	}
388	>
389	>	void Snapshot::setBendPotential(RealType bp) {
390	>	frameData.bendPotential = bp;
391	>	}
392	>
393	>	void Snapshot::setTorsionPotential(RealType tp) {
394	>	frameData.torsionPotential = tp;
395	>	}
396	>
397	>	void Snapshot::setInversionPotential(RealType ip) {
398	>	frameData.inversionPotential = ip;
399	>	}
400	>
401	>
402	>	RealType Snapshot::getBondPotential() {
403	>	return frameData.bondPotential;
404	>	}
405	>	RealType Snapshot::getBendPotential() {
406	>	return frameData.bendPotential;
407	>	}
408	>	RealType Snapshot::getTorsionPotential() {
409	>	return frameData.torsionPotential;
410	>	}
411	>	RealType Snapshot::getInversionPotential() {
412	>	return frameData.inversionPotential;
413	>	}
414	>
415	>	RealType Snapshot::getShortRangePotential() {
416	>	if (!hasShortRangePotential) {
417	>	frameData.shortRangePotential = frameData.bondPotential;
418	>	frameData.shortRangePotential += frameData.bendPotential;
419	>	frameData.shortRangePotential += frameData.torsionPotential;
420	>	frameData.shortRangePotential += frameData.inversionPotential;
421	>	hasShortRangePotential = true;
422		}
423	<	return COMw_;
423	>	return frameData.shortRangePotential;
424		}
425	+
426	+	void Snapshot::setReciprocalPotential(RealType rp){
427	+	frameData.reciprocalPotential = rp;
428	+	}
429	+
430	+	RealType Snapshot::getReciprocalPotential() {
431	+	return frameData.reciprocalPotential;
432	+	}
433	+
434	+	void Snapshot::setLongRangePotential(potVec lrPot) {
435	+	frameData.lrPotentials = lrPot;
436	+	}
437	+
438	+	RealType Snapshot::getLongRangePotential() {
439	+	if (!hasLongRangePotential) {
440	+	for (int i = 0; i < N_INTERACTION_FAMILIES; i++) {
441	+	frameData.longRangePotential += frameData.lrPotentials[i];
442	+	}
443	+	frameData.longRangePotential += frameData.reciprocalPotential;
444	+	hasLongRangePotential = true;
445	+	}
446	+	return frameData.longRangePotential;
447	+	}
448	+
449	+	potVec Snapshot::getLongRangePotentials() {
450	+	return frameData.lrPotentials;
451	+	}
452	+
453	+	RealType Snapshot::getPotentialEnergy() {
454	+	if (!hasPotentialEnergy) {
455	+	frameData.potentialEnergy = this->getLongRangePotential();
456	+	frameData.potentialEnergy += this->getShortRangePotential();
457	+	hasPotentialEnergy = true;
458	+	}
459	+	return frameData.potentialEnergy;
460	+	}
461	+
462	+	void Snapshot::setExcludedPotentials(potVec exPot) {
463	+	frameData.excludedPotentials = exPot;
464	+	}
465	+
466	+	potVec Snapshot::getExcludedPotentials() {
467	+	return frameData.excludedPotentials;
468	+	}
469	+
470	+	void Snapshot::setRestraintPotential(RealType rp) {
471	+	frameData.restraintPotential = rp;
472	+	}
473	+
474	+	RealType Snapshot::getRestraintPotential() {
475	+	return frameData.restraintPotential;
476	+	}
477	+
478	+	void Snapshot::setRawPotential(RealType rp) {
479	+	frameData.rawPotential = rp;
480	+	}
481	+
482	+	RealType Snapshot::getRawPotential() {
483	+	return frameData.rawPotential;
484	+	}
485	+
486	+	RealType Snapshot::getTranslationalKineticEnergy() {
487	+	return frameData.translationalKinetic;
488	+	}
489	+
490	+	RealType Snapshot::getRotationalKineticEnergy() {
491	+	return frameData.rotationalKinetic;
492	+	}
493	+
494	+	RealType Snapshot::getKineticEnergy() {
495	+	return frameData.kineticEnergy;
496	+	}
497	+
498	+	void Snapshot::setTranslationalKineticEnergy(RealType tke) {
499	+	hasTranslationalKineticEnergy = true;
500	+	frameData.translationalKinetic = tke;
501	+	}
502	+
503	+	void Snapshot::setRotationalKineticEnergy(RealType rke) {
504	+	hasRotationalKineticEnergy = true;
505	+	frameData.rotationalKinetic = rke;
506	+	}
507	+
508	+	void Snapshot::setKineticEnergy(RealType ke) {
509	+	hasKineticEnergy = true;
510	+	frameData.kineticEnergy = ke;
511	+	}
512	+
513	+	RealType Snapshot::getTotalEnergy() {
514	+	return frameData.totalEnergy;
515	+	}
516	+
517	+	void Snapshot::setTotalEnergy(RealType te) {
518	+	hasTotalEnergy = true;
519	+	frameData.totalEnergy = te;
520	+	}
521	+
522	+	RealType Snapshot::getConservedQuantity() {
523	+	return frameData.conservedQuantity;
524	+	}
525	+
526	+	void Snapshot::setConservedQuantity(RealType cq) {
527	+	hasConservedQuantity = true;
528	+	frameData.conservedQuantity = cq;
529	+	}
530	+
531	+	RealType Snapshot::getTemperature() {
532	+	return frameData.temperature;
533	+	}
534	+
535	+	void Snapshot::setTemperature(RealType temp) {
536	+	hasTemperature = true;
537	+	frameData.temperature = temp;
538	+	}
539	+
540	+	RealType Snapshot::getElectronicTemperature() {
541	+	return frameData.electronicTemperature;
542	+	}
543	+
544	+	void Snapshot::setElectronicTemperature(RealType eTemp) {
545	+	hasElectronicTemperature = true;
546	+	frameData.electronicTemperature = eTemp;
547	+	}
548	+
549	+	RealType Snapshot::getPressure() {
550	+	return frameData.pressure;
551	+	}
552	+
553	+	void Snapshot::setPressure(RealType pressure) {
554	+	hasPressure = true;
555	+	frameData.pressure = pressure;
556	+	}
557	+
558	+	Mat3x3d Snapshot::getPressureTensor() {
559	+	return frameData.pressureTensor;
560	+	}
561	+
562	+
563	+	void Snapshot::setPressureTensor(const Mat3x3d& pressureTensor) {
564	+	hasPressureTensor = true;
565	+	frameData.pressureTensor = pressureTensor;
566	+	}
567	+
568	+	void Snapshot::setStressTensor(const Mat3x3d& stressTensor) {
569	+	frameData.stressTensor = stressTensor;
570	+	}
571	+
572	+	Mat3x3d  Snapshot::getStressTensor() {
573	+	return frameData.stressTensor;
574	+	}
575	+
576	+	void Snapshot::setConductiveHeatFlux(const Vector3d& chf) {
577	+	frameData.conductiveHeatFlux = chf;
578	+	}
579	+
580	+	Vector3d Snapshot::getConductiveHeatFlux() {
581	+	return frameData.conductiveHeatFlux;
582	+	}
583	+
584	+	Vector3d Snapshot::getConvectiveHeatFlux() {
585	+	return frameData.convectiveHeatFlux;
586	+	}
587	+
588	+	void Snapshot::setConvectiveHeatFlux(const Vector3d& chf) {
589	+	hasConvectiveHeatFlux = true;
590	+	frameData.convectiveHeatFlux = chf;
591	+	}
592	+
593	+	Vector3d Snapshot::getHeatFlux() {
594	+	// BE CAREFUL WITH UNITS
595	+	return getConductiveHeatFlux() + getConvectiveHeatFlux();
596	+	}
597	+
598	+	Vector3d Snapshot::getSystemDipole() {
599	+	return frameData.systemDipole;
600	+	}
601	+
602	+	void Snapshot::setSystemDipole(const Vector3d& bd) {
603	+	hasSystemDipole = true;
604	+	frameData.systemDipole = bd;
605	+	}
606	+
607	+	Mat3x3d Snapshot::getSystemQuadrupole() {
608	+	return frameData.systemQuadrupole;
609	+	}
610	+
611	+	void Snapshot::setSystemQuadrupole(const Mat3x3d& bq) {
612	+	hasSystemQuadrupole = true;
613	+	frameData.systemQuadrupole = bq;
614	+	}
615	+
616	+	void Snapshot::setThermostat(const pair<RealType, RealType>& thermostat) {
617	+	frameData.thermostat = thermostat;
618	+	}
619	+
620	+	pair<RealType, RealType> Snapshot::getThermostat() {
621	+	return frameData.thermostat;
622	+	}
623	+
624	+	void Snapshot::setElectronicThermostat(const pair<RealType, RealType>& eTherm) {
625	+	frameData.electronicThermostat = eTherm;
626	+	}
627	+
628	+	pair<RealType, RealType> Snapshot::getElectronicThermostat() {
629	+	return frameData.electronicThermostat;
630	+	}
631
632	+	void Snapshot::setBarostat(const Mat3x3d& barostat) {
633	+	frameData.barostat = barostat;
634	+	}
635	+
636	+	Mat3x3d Snapshot::getBarostat() {
637	+	return frameData.barostat;
638	+	}
639	+
640	+	void Snapshot::setInertiaTensor(const Mat3x3d& inertiaTensor) {
641	+	frameData.inertiaTensor = inertiaTensor;
642	+	hasInertiaTensor = true;
643	+	}
644	+
645	+	Mat3x3d Snapshot::getInertiaTensor() {
646	+	return frameData.inertiaTensor;
647	+	}
648	+
649	+	void Snapshot::setGyrationalVolume(const RealType gyrationalVolume) {
650	+	frameData.gyrationalVolume = gyrationalVolume;
651	+	hasGyrationalVolume = true;
652	+	}
653	+
654	+	RealType Snapshot::getGyrationalVolume() {
655	+	return frameData.gyrationalVolume;
656	+	}
657	+
658	+	void Snapshot::setHullVolume(const RealType hullVolume) {
659	+	frameData.hullVolume = hullVolume;
660	+	hasHullVolume = true;
661	+	}
662	+
663	+	RealType Snapshot::getHullVolume() {
664	+	return frameData.hullVolume;
665	+	}
666	+
667	+	void Snapshot::setOrthoTolerance(RealType ot) {
668	+	orthoTolerance_ = ot;
669	+	}
670		}
187	–

Comparing trunk/src/brains/Snapshot.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2022 by gezelter, Fri Sep 26 22:22:28 2014 UTC

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