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Comparing trunk/src/brains/DataStorage.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1993 by gezelter, Tue Apr 29 17:32:31 2014 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, 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 DataStorage.cpp
45		* @author tlin
46		* @date 10/26/2004
46	–	* @time 11:56am
47		* @version 1.0
48		*/
49
50		#include "brains/DataStorage.hpp"
51	+	using namespace std;
52	+	namespace OpenMD {
53
52	–	namespace oopse {
53	–
54		DataStorage::DataStorage() : size_(0), storageLayout_(0){
55
56		}
#	Line 64 | Line 64 | namespace oopse {
64
65		if (storageLayout_ & dslPosition && position.size() != size_) {
66		//error
67	<	std::cerr << "size does not match"<< std::endl;
67	>	cerr << "size does not match"<< endl;
68		}
69
70		if (storageLayout_ & dslVelocity && velocity.size() != size_) {
71		//error
72	<	std::cerr << "size does not match"<< std::endl;
72	>	cerr << "size does not match"<< endl;
73		}
74
75	+	if (storageLayout_ & dslForce && force.size() != size_) {
76	+	//error
77	+	cerr << "size does not match"<< endl;
78	+	}
79	+
80		if (storageLayout_ & dslAmat && aMat.size() != size_) {
81		//error
82	<	std::cerr << "size does not match"<< std::endl;
82	>	cerr << "size does not match"<< endl;
83		}
84
85		if (storageLayout_ & dslAngularMomentum && angularMomentum.size() != size_) {
86		//error
87	<	std::cerr << "size does not match"<< std::endl;
87	>	cerr << "size does not match"<< endl;
88		}
89
90	<	if (storageLayout_ & dslElectroFrame && electroFrame.size() != size_) {
90	>	if (storageLayout_ & dslTorque && torque.size() != size_) {
91		//error
92	<	std::cerr << "size does not match"<< std::endl;
92	>	cerr << "size does not match"<< endl;
93		}
94
95	<	if (storageLayout_ & dslZAngle && zAngle.size() != size_) {
95	>	if (storageLayout_ & dslParticlePot && particlePot.size() != size_) {
96		//error
97	<	std::cerr << "size does not match"<< std::endl;
97	>	cerr << "size does not match"<< endl;
98		}
99
100	<	if (storageLayout_ & dslForce && force.size() != size_) {
100	>	if (storageLayout_ & dslDensity && density.size() != size_) {
101		//error
102	<	std::cerr << "size does not match"<< std::endl;
102	>	cerr << "size does not match"<< endl;
103		}
104
105	<	if (storageLayout_ & dslTorque && torque.size() != size_) {
105	>	if (storageLayout_ & dslFunctional && functional.size() != size_) {
106		//error
107	<	std::cerr << "size does not match"<< std::endl;
107	>	cerr << "size does not match"<< endl;
108		}
109
110	+	if (storageLayout_ & dslFunctionalDerivative && functionalDerivative.size() != size_) {
111	+	//error
112	+	cerr << "size does not match"<< endl;
113	+	}
114	+
115	+	if (storageLayout_ & dslDipole && dipole.size() != size_) {
116	+	//error
117	+	cerr << "size does not match"<< endl;
118	+	}
119	+
120	+	if (storageLayout_ & dslQuadrupole && quadrupole.size() != size_) {
121	+	//error
122	+	cerr << "size does not match"<< endl;
123	+	}
124	+
125	+	if (storageLayout_ & dslElectricField && electricField.size() != size_) {
126	+	//error
127	+	cerr << "size does not match"<< endl;
128	+	}
129	+
130	+	if (storageLayout_ & dslSkippedCharge && skippedCharge.size() != size_) {
131	+	//error
132	+	cerr << "size does not match"<< endl;
133	+	}
134	+
135	+	if (storageLayout_ & dslFlucQPosition && flucQPos.size() != size_) {
136	+	//error
137	+	cerr << "size does not match"<< endl;
138	+	}
139	+
140	+	if (storageLayout_ & dslFlucQVelocity && flucQVel.size() != size_) {
141	+	//error
142	+	cerr << "size does not match"<< endl;
143	+	}
144	+
145	+	if (storageLayout_ & dslFlucQForce && flucQFrc.size() != size_) {
146	+	//error
147	+	cerr << "size does not match"<< endl;
148	+	}
149	+
150	+	if (storageLayout_ & dslSitePotential && sitePotential.size() != size_) {
151	+	//error
152	+	cerr << "size does not match"<< endl;
153	+	}
154	+
155		return size_;
156
157		}
#	Line 116 | Line 166 | namespace oopse {
166		internalResize(velocity, newSize);
167		}
168
169	+	if (storageLayout_ & dslForce) {
170	+	internalResize(force, newSize);
171	+	}
172	+
173		if (storageLayout_ & dslAmat) {
174		internalResize(aMat, newSize);
175		}
#	Line 123 | Line 177 | namespace oopse {
177		if (storageLayout_ & dslAngularMomentum) {
178		internalResize(angularMomentum, newSize);
179		}
180	+
181	+	if (storageLayout_ & dslTorque) {
182	+	internalResize(torque, newSize);
183	+	}
184
185	<	if (storageLayout_ & dslElectroFrame) {
186	<	internalResize(electroFrame, newSize);
185	>	if (storageLayout_ & dslParticlePot) {
186	>	internalResize(particlePot, newSize);
187		}
188	<
189	<	if (storageLayout_ & dslZAngle) {
190	<	internalResize(zAngle, newSize);
188	>
189	>	if (storageLayout_ & dslDensity) {
190	>	internalResize(density, newSize);
191		}
192
193	<	if (storageLayout_ & dslForce) {
194	<	internalResize(force, newSize);
193	>	if (storageLayout_ & dslFunctional) {
194	>	internalResize(functional, newSize);
195		}
196
197	<	if (storageLayout_ & dslTorque) {
198	<	internalResize(torque, newSize);
197	>	if (storageLayout_ & dslFunctionalDerivative) {
198	>	internalResize(functionalDerivative, newSize);
199		}
200
201	+	if (storageLayout_ & dslDipole) {
202	+	internalResize(dipole, newSize);
203	+	}
204	+
205	+	if (storageLayout_ & dslQuadrupole) {
206	+	internalResize(quadrupole, newSize);
207	+	}
208	+
209	+	if (storageLayout_ & dslElectricField) {
210	+	internalResize(electricField, newSize);
211	+	}
212	+
213	+	if (storageLayout_ & dslSkippedCharge) {
214	+	internalResize(skippedCharge, newSize);
215	+	}
216	+
217	+	if (storageLayout_ & dslFlucQPosition) {
218	+	internalResize(flucQPos, newSize);
219	+	}
220	+
221	+	if (storageLayout_ & dslFlucQVelocity) {
222	+	internalResize(flucQVel, newSize);
223	+	}
224	+
225	+	if (storageLayout_ & dslFlucQForce) {
226	+	internalResize(flucQFrc, newSize);
227	+	}
228	+
229	+	if (storageLayout_ & dslSitePotential) {
230	+	internalResize(sitePotential, newSize);
231	+	}
232	+
233		size_ = newSize;
234		}
235
#	Line 152 | Line 242 | namespace oopse {
242		velocity.reserve(size);
243		}
244
245	+	if (storageLayout_ & dslForce) {
246	+	force.reserve(size);
247	+	}
248	+
249		if (storageLayout_ & dslAmat) {
250		aMat.reserve(size);
251		}
#	Line 160 | Line 254 | namespace oopse {
254		angularMomentum.reserve(size);
255		}
256
257	<	if (storageLayout_ & dslElectroFrame) {
258	<	electroFrame.reserve(size);
257	>	if (storageLayout_ & dslTorque) {
258	>	torque.reserve(size);
259		}
260
261	<	if (storageLayout_ & dslZAngle) {
262	<	zAngle.reserve(size);
261	>	if (storageLayout_ & dslParticlePot) {
262	>	particlePot.reserve(size);
263		}
264
265	<	if (storageLayout_ & dslForce) {
266	<	force.reserve(size);
267	<	}
265	>	if (storageLayout_ & dslDensity) {
266	>	density.reserve(size);
267	>	}
268
269	<	if (storageLayout_ & dslTorque) {
270	<	torque.reserve(size);
269	>	if (storageLayout_ & dslFunctional) {
270	>	functional.reserve(size);
271	>	}
272	>
273	>	if (storageLayout_ & dslFunctionalDerivative) {
274	>	functionalDerivative.reserve(size);
275	>	}
276	>
277	>	if (storageLayout_ & dslDipole) {
278	>	dipole.reserve(size);
279	>	}
280	>
281	>	if (storageLayout_ & dslQuadrupole) {
282	>	quadrupole.reserve(size);
283	>	}
284	>
285	>	if (storageLayout_ & dslElectricField) {
286	>	electricField.reserve(size);
287	>	}
288	>
289	>	if (storageLayout_ & dslSkippedCharge) {
290	>	skippedCharge.reserve(size);
291	>	}
292	>
293	>	if (storageLayout_ & dslFlucQPosition) {
294	>	flucQPos.reserve(size);
295	>	}
296	>
297	>	if (storageLayout_ & dslFlucQVelocity) {
298	>	flucQVel.reserve(size);
299		}
300
301	+	if (storageLayout_ & dslFlucQForce) {
302	+	flucQFrc.reserve(size);
303	+	}
304	+
305	+	if (storageLayout_ & dslSitePotential) {
306	+	sitePotential.reserve(size);
307	+	}
308		}
309
310		void DataStorage::copy(int source, int num, int target) {
#	Line 191 | Line 320 | namespace oopse {
320		internalCopy(velocity, source, num, target);
321		}
322
323	+	if (storageLayout_ & dslForce) {
324	+	internalCopy(force, source, num, target);
325	+	}
326	+
327		if (storageLayout_ & dslAmat) {
328		internalCopy(aMat, source, num, target);
329		}
#	Line 199 | Line 332 | namespace oopse {
332		internalCopy(angularMomentum, source, num, target);
333		}
334
335	<	if (storageLayout_ & dslElectroFrame) {
336	<	internalCopy(electroFrame, source, num, target);
335	>	if (storageLayout_ & dslTorque) {
336	>	internalCopy(torque, source, num, target);
337		}
338	<
339	<	if (storageLayout_ & dslZAngle) {
340	<	internalCopy(zAngle, source, num, target);
338	>
339	>	if (storageLayout_ & dslParticlePot) {
340	>	internalCopy(particlePot, source, num, target);
341		}
342
343	<	if (storageLayout_ & dslForce) {
344	<	internalCopy(force, source, num, target);
345	<	}
343	>	if (storageLayout_ & dslDensity) {
344	>	internalCopy(density, source, num, target);
345	>	}
346
347	<	if (storageLayout_ & dslTorque) {
348	<	internalCopy(torque, source, num, target);
347	>	if (storageLayout_ & dslFunctional) {
348	>	internalCopy(functional, source, num, target);
349		}
217	–
350
351	+	if (storageLayout_ & dslFunctionalDerivative) {
352	+	internalCopy(functionalDerivative, source, num, target);
353	+	}
354	+
355	+	if (storageLayout_ & dslDipole) {
356	+	internalCopy(dipole, source, num, target);
357	+	}
358	+
359	+	if (storageLayout_ & dslQuadrupole) {
360	+	internalCopy(quadrupole, source, num, target);
361	+	}
362	+
363	+	if (storageLayout_ & dslElectricField) {
364	+	internalCopy(electricField, source, num, target);
365	+	}
366	+
367	+	if (storageLayout_ & dslSkippedCharge) {
368	+	internalCopy(skippedCharge, source, num, target);
369	+	}
370	+
371	+	if (storageLayout_ & dslFlucQPosition) {
372	+	internalCopy(flucQPos, source, num, target);
373	+	}
374	+
375	+	if (storageLayout_ & dslFlucQVelocity) {
376	+	internalCopy(flucQVel, source, num, target);
377	+	}
378	+	if (storageLayout_ & dslFlucQForce) {
379	+	internalCopy(flucQFrc, source, num, target);
380	+	}
381	+
382	+	if (storageLayout_ & dslSitePotential) {
383	+	internalCopy(sitePotential, source, num, target);
384	+	}
385		}
386
387		int DataStorage::getStorageLayout() {
#	Line 227 | Line 393 | namespace oopse {
393		resize(size_);
394		}
395
396	<	double* DataStorage::getArrayPointer(int whichArray) {
396	>	RealType* DataStorage::getArrayPointer(int whichArray) {
397
398		switch (whichArray) {
399		case dslPosition:
400		return internalGetArrayPointer(position);
235	–	break;
401
402		case dslVelocity:
403		return internalGetArrayPointer(velocity);
239	–	break;
404
405	+	case dslForce:
406	+	return internalGetArrayPointer(force);
407	+
408		case dslAmat:
409		return internalGetArrayPointer(aMat);
243	–	break;
410
411		case dslAngularMomentum:
412		return internalGetArrayPointer(angularMomentum);
247	–	break;
413
249	–	case dslElectroFrame:
250	–	return internalGetArrayPointer(electroFrame);
251	–	break;
252	–
253	–	case dslZAngle:
254	–	return internalGetArrayPointer(zAngle);
255	–	break;
256	–
257	–	case dslForce:
258	–	return internalGetArrayPointer(force);
259	–	break;
260	–
414		case dslTorque:
415		return internalGetArrayPointer(torque);
416	<	break;
417	<
416	>
417	>	case dslParticlePot:
418	>	return internalGetArrayPointer(particlePot);
419	>
420	>	case dslDensity:
421	>	return internalGetArrayPointer(density);
422	>
423	>	case dslFunctional:
424	>	return internalGetArrayPointer(functional);
425	>
426	>	case dslFunctionalDerivative:
427	>	return internalGetArrayPointer(functionalDerivative);
428	>
429	>	case dslDipole:
430	>	return internalGetArrayPointer(dipole);
431	>
432	>	case dslQuadrupole:
433	>	return internalGetArrayPointer(quadrupole);
434	>
435	>	case dslElectricField:
436	>	return internalGetArrayPointer(electricField);
437	>
438	>	case dslSkippedCharge:
439	>	return internalGetArrayPointer(skippedCharge);
440	>
441	>	case dslFlucQPosition:
442	>	return internalGetArrayPointer(flucQPos);
443	>
444	>	case dslFlucQVelocity:
445	>	return internalGetArrayPointer(flucQVel);
446	>
447	>	case dslFlucQForce:
448	>	return internalGetArrayPointer(flucQFrc);
449	>
450	>	case dslSitePotential:
451	>	return internalGetArrayPointer(sitePotential);
452	>
453		default:
454		//error message
455		return NULL;
268	–
456		}
457		}
458
459	<	double* DataStorage::internalGetArrayPointer(std::vector<Vector3d>& v) {
460	<	if (v.size() == 0) {
459	>	RealType* DataStorage::internalGetArrayPointer(std::vector<Vector3d>& v) {
460	>	if (v.empty()) {
461		return NULL;
462		} else {
463		return v[0].getArrayPointer();
464		}
465		}
466
467	<	double* DataStorage::internalGetArrayPointer(std::vector<RotMat3x3d>& v) {
468	<	if (v.size() == 0) {
467	>	RealType* DataStorage::internalGetArrayPointer(std::vector<Mat3x3d>& v) {
468	>	if (v.empty()) {
469		return NULL;
470		} else {
471		return v[0].getArrayPointer();
#	Line 286 | Line 473 | namespace oopse {
473
474		}
475
476	<	double* DataStorage::internalGetArrayPointer(std::vector<double>& v) {
477	<	if (v.size() == 0) {
476	>	RealType* DataStorage::internalGetArrayPointer(std::vector<RealType>& v) {
477	>	if (v.empty()) {
478		return NULL;
479		} else {
480		return &(v[0]);
#	Line 337 | Line 524 | namespace oopse {
524		if (layout & dslVelocity) {
525		bytes += sizeof(Vector3d);
526		}
527	+	if (layout & dslForce) {
528	+	bytes += sizeof(Vector3d);
529	+	}
530		if (layout & dslAmat) {
531	<	bytes += sizeof(Mat3x3d);
531	>	bytes += sizeof(RotMat3x3d);
532		}
533		if (layout & dslAngularMomentum) {
534		bytes += sizeof(Vector3d);
535		}
536	<	if (layout & dslElectroFrame) {
347	<	bytes += sizeof(Mat3x3d);
348	<	}
349	<	if (layout & dslZAngle) {
536	>	if (layout & dslTorque) {
537		bytes += sizeof(Vector3d);
538		}
539	<	if (layout & dslForce) {
539	>	if (layout & dslParticlePot) {
540	>	bytes += sizeof(RealType);
541	>	}
542	>	if (layout & dslDensity) {
543	>	bytes += sizeof(RealType);
544	>	}
545	>	if (layout & dslFunctional) {
546	>	bytes += sizeof(RealType);
547	>	}
548	>	if (layout & dslFunctionalDerivative) {
549	>	bytes += sizeof(RealType);
550	>	}
551	>	if (layout & dslDipole) {
552		bytes += sizeof(Vector3d);
553		}
554	<	if (layout & dslTorque) {
554	>	if (layout & dslQuadrupole) {
555	>	bytes += sizeof(Mat3x3d);
556	>	}
557	>	if (layout & dslElectricField) {
558		bytes += sizeof(Vector3d);
559		}
560	+	if (layout & dslSkippedCharge) {
561	+	bytes += sizeof(RealType);
562	+	}
563	+	if (layout & dslFlucQPosition) {
564	+	bytes += sizeof(RealType);
565	+	}
566	+	if (layout & dslFlucQVelocity) {
567	+	bytes += sizeof(RealType);
568	+	}
569	+	if (layout & dslFlucQForce) {
570	+	bytes += sizeof(RealType);
571	+	}
572	+	if (layout & dslSitePotential) {
573	+	bytes += sizeof(RealType);
574	+	}
575	+
576		return bytes;
577		}
578

Comparing trunk/src/brains/DataStorage.cpp (property svn:keywords):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1993 by gezelter, Tue Apr 29 17:32:31 2014 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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