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

Comparing trunk/src/brains/DataStorage.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 UTC

#	Line 36 | Line 36
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).
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 48 | Line 49
49		*/
50
51		#include "brains/DataStorage.hpp"
52	<
52	>	using namespace std;
53		namespace OpenMD {
54
55		DataStorage::DataStorage() : size_(0), storageLayout_(0){
#	Line 64 | Line 65 | namespace OpenMD {
65
66		if (storageLayout_ & dslPosition && position.size() != size_) {
67		//error
68	<	std::cerr << "size does not match"<< std::endl;
68	>	cerr << "size does not match"<< endl;
69		}
70
71		if (storageLayout_ & dslVelocity && velocity.size() != size_) {
72		//error
73	<	std::cerr << "size does not match"<< std::endl;
73	>	cerr << "size does not match"<< endl;
74		}
75
76		if (storageLayout_ & dslAmat && aMat.size() != size_) {
77		//error
78	<	std::cerr << "size does not match"<< std::endl;
78	>	cerr << "size does not match"<< endl;
79		}
80
81		if (storageLayout_ & dslAngularMomentum && angularMomentum.size() != size_) {
82		//error
83	<	std::cerr << "size does not match"<< std::endl;
83	>	cerr << "size does not match"<< endl;
84		}
85
86		if (storageLayout_ & dslElectroFrame && electroFrame.size() != size_) {
87		//error
88	<	std::cerr << "size does not match"<< std::endl;
88	>	cerr << "size does not match"<< endl;
89		}
90
90	–	if (storageLayout_ & dslZAngle && zAngle.size() != size_) {
91	–	//error
92	–	std::cerr << "size does not match"<< std::endl;
93	–	}
94	–
91		if (storageLayout_ & dslForce && force.size() != size_) {
92		//error
93	<	std::cerr << "size does not match"<< std::endl;
93	>	cerr << "size does not match"<< endl;
94		}
95
96		if (storageLayout_ & dslTorque && torque.size() != size_) {
97		//error
98	<	std::cerr << "size does not match"<< std::endl;
98	>	cerr << "size does not match"<< endl;
99		}
100	+
101		if (storageLayout_ & dslParticlePot && particlePot.size() != size_) {
102		//error
103	<	std::cerr << "size does not match"<< std::endl;
103	>	cerr << "size does not match"<< endl;
104		}
105	+
106	+	if (storageLayout_ & dslDensity && density.size() != size_) {
107	+	//error
108	+	cerr << "size does not match"<< endl;
109	+	}
110	+
111	+	if (storageLayout_ & dslFunctional && functional.size() != size_) {
112	+	//error
113	+	cerr << "size does not match"<< endl;
114	+	}
115	+
116	+	if (storageLayout_ & dslFunctionalDerivative && functionalDerivative.size() != size_) {
117	+	//error
118	+	cerr << "size does not match"<< endl;
119	+	}
120	+
121	+	if (storageLayout_ & dslElectricField && electricField.size() != size_) {
122	+	//error
123	+	cerr << "size does not match"<< endl;
124	+	}
125	+
126	+	if (storageLayout_ & dslSkippedCharge && skippedCharge.size() != size_) {
127	+	//error
128	+	cerr << "size does not match"<< endl;
129	+	}
130	+
131	+	if (storageLayout_ & dslFlucQPosition && flucQPos.size() != size_) {
132	+	//error
133	+	cerr << "size does not match"<< endl;
134	+	}
135	+
136	+	if (storageLayout_ & dslFlucQVelocity && flucQVel.size() != size_) {
137	+	//error
138	+	cerr << "size does not match"<< endl;
139	+	}
140	+
141	+	if (storageLayout_ & dslFlucQForce && flucQFrc.size() != size_) {
142	+	//error
143	+	cerr << "size does not match"<< endl;
144	+	}
145
146		return size_;
147
#	Line 132 | Line 169 | namespace OpenMD {
169		internalResize(electroFrame, newSize);
170		}
171
135	–	if (storageLayout_ & dslZAngle) {
136	–	internalResize(zAngle, newSize);
137	–	}
138	–
172		if (storageLayout_ & dslForce) {
173		internalResize(force, newSize);
174		}
#	Line 148 | Line 181 | namespace OpenMD {
181		internalResize(particlePot, newSize);
182		}
183
184	+	if (storageLayout_ & dslDensity) {
185	+	internalResize(density, newSize);
186	+	}
187	+
188	+	if (storageLayout_ & dslFunctional) {
189	+	internalResize(functional, newSize);
190	+	}
191	+
192	+	if (storageLayout_ & dslFunctionalDerivative) {
193	+	internalResize(functionalDerivative, newSize);
194	+	}
195	+
196	+	if (storageLayout_ & dslElectricField) {
197	+	internalResize(electricField, newSize);
198	+	}
199	+
200	+	if (storageLayout_ & dslSkippedCharge) {
201	+	internalResize(skippedCharge, newSize);
202	+	}
203	+
204	+	if (storageLayout_ & dslFlucQPosition) {
205	+	internalResize(flucQPos, newSize);
206	+	}
207	+
208	+	if (storageLayout_ & dslFlucQVelocity) {
209	+	internalResize(flucQVel, newSize);
210	+	}
211	+
212	+	if (storageLayout_ & dslFlucQForce) {
213	+	internalResize(flucQFrc, newSize);
214	+	}
215	+
216		size_ = newSize;
217		}
218
#	Line 172 | Line 237 | namespace OpenMD {
237		electroFrame.reserve(size);
238		}
239
175	–	if (storageLayout_ & dslZAngle) {
176	–	zAngle.reserve(size);
177	–	}
178	–
240		if (storageLayout_ & dslForce) {
241		force.reserve(size);
242		}
#	Line 188 | Line 249 | namespace OpenMD {
249		particlePot.reserve(size);
250		}
251
252	+	if (storageLayout_ & dslDensity) {
253	+	density.reserve(size);
254	+	}
255	+
256	+	if (storageLayout_ & dslFunctional) {
257	+	functional.reserve(size);
258	+	}
259	+
260	+	if (storageLayout_ & dslFunctionalDerivative) {
261	+	functionalDerivative.reserve(size);
262	+	}
263	+
264	+	if (storageLayout_ & dslElectricField) {
265	+	electricField.reserve(size);
266	+	}
267	+
268	+	if (storageLayout_ & dslSkippedCharge) {
269	+	skippedCharge.reserve(size);
270	+	}
271	+
272	+	if (storageLayout_ & dslFlucQPosition) {
273	+	flucQPos.reserve(size);
274	+	}
275	+
276	+	if (storageLayout_ & dslFlucQVelocity) {
277	+	flucQVel.reserve(size);
278	+	}
279	+
280	+	if (storageLayout_ & dslFlucQForce) {
281	+	flucQFrc.reserve(size);
282	+	}
283		}
284
285		void DataStorage::copy(int source, int num, int target) {
#	Line 215 | Line 307 | namespace OpenMD {
307		internalCopy(electroFrame, source, num, target);
308		}
309
218	–	if (storageLayout_ & dslZAngle) {
219	–	internalCopy(zAngle, source, num, target);
220	–	}
221	–
310		if (storageLayout_ & dslForce) {
311		internalCopy(force, source, num, target);
312		}
#	Line 230 | Line 318 | namespace OpenMD {
318		if (storageLayout_ & dslParticlePot) {
319		internalCopy(particlePot, source, num, target);
320		}
233	–
321
322	+	if (storageLayout_ & dslDensity) {
323	+	internalCopy(density, source, num, target);
324	+	}
325	+
326	+	if (storageLayout_ & dslFunctional) {
327	+	internalCopy(functional, source, num, target);
328	+	}
329	+
330	+	if (storageLayout_ & dslFunctionalDerivative) {
331	+	internalCopy(functionalDerivative, source, num, target);
332	+	}
333	+
334	+	if (storageLayout_ & dslElectricField) {
335	+	internalCopy(electricField, source, num, target);
336	+	}
337	+
338	+	if (storageLayout_ & dslSkippedCharge) {
339	+	internalCopy(skippedCharge, source, num, target);
340	+	}
341	+
342	+	if (storageLayout_ & dslFlucQPosition) {
343	+	internalCopy(flucQPos, source, num, target);
344	+	}
345	+
346	+	if (storageLayout_ & dslFlucQVelocity) {
347	+	internalCopy(flucQVel, source, num, target);
348	+	}
349	+	if (storageLayout_ & dslFlucQForce) {
350	+	internalCopy(flucQFrc, source, num, target);
351	+	}
352		}
353
354		int DataStorage::getStorageLayout() {
#	Line 248 | Line 365 | namespace OpenMD {
365		switch (whichArray) {
366		case dslPosition:
367		return internalGetArrayPointer(position);
251	–	break;
368
369		case dslVelocity:
370		return internalGetArrayPointer(velocity);
255	–	break;
371
372		case dslAmat:
373		return internalGetArrayPointer(aMat);
259	–	break;
374
375		case dslAngularMomentum:
376		return internalGetArrayPointer(angularMomentum);
263	–	break;
377
378		case dslElectroFrame:
379		return internalGetArrayPointer(electroFrame);
267	–	break;
380
269	–	case dslZAngle:
270	–	return internalGetArrayPointer(zAngle);
271	–	break;
272	–
381		case dslForce:
382		return internalGetArrayPointer(force);
275	–	break;
383
384		case dslTorque:
385		return internalGetArrayPointer(torque);
279	–	break;
386
387		case dslParticlePot:
388		return internalGetArrayPointer(particlePot);
389	<	break;
390	<
389	>
390	>	case dslDensity:
391	>	return internalGetArrayPointer(density);
392	>
393	>	case dslFunctional:
394	>	return internalGetArrayPointer(functional);
395	>
396	>	case dslFunctionalDerivative:
397	>	return internalGetArrayPointer(functionalDerivative);
398	>
399	>	case dslElectricField:
400	>	return internalGetArrayPointer(electricField);
401	>
402	>	case dslSkippedCharge:
403	>	return internalGetArrayPointer(skippedCharge);
404	>
405	>	case dslFlucQPosition:
406	>	return internalGetArrayPointer(flucQPos);
407	>
408	>	case dslFlucQVelocity:
409	>	return internalGetArrayPointer(flucQVel);
410	>
411	>	case dslFlucQForce:
412	>	return internalGetArrayPointer(flucQFrc);
413	>
414		default:
415		//error message
416		return NULL;
#	Line 366 | Line 495 | namespace OpenMD {
495		if (layout & dslElectroFrame) {
496		bytes += sizeof(Mat3x3d);
497		}
369	–	if (layout & dslZAngle) {
370	–	bytes += sizeof(RealType);
371	–	}
498		if (layout & dslForce) {
499		bytes += sizeof(Vector3d);
500		}
#	Line 378 | Line 504 | namespace OpenMD {
504		if (layout & dslParticlePot) {
505		bytes += sizeof(RealType);
506		}
507	+	if (layout & dslDensity) {
508	+	bytes += sizeof(RealType);
509	+	}
510	+	if (layout & dslFunctional) {
511	+	bytes += sizeof(RealType);
512	+	}
513	+	if (layout & dslFunctionalDerivative) {
514	+	bytes += sizeof(RealType);
515	+	}
516	+	if (layout & dslElectricField) {
517	+	bytes += sizeof(Vector3d);
518	+	}
519	+	if (layout & dslSkippedCharge) {
520	+	bytes += sizeof(RealType);
521	+	}
522	+	if (layout & dslFlucQPosition) {
523	+	bytes += sizeof(RealType);
524	+	}
525	+	if (layout & dslFlucQVelocity) {
526	+	bytes += sizeof(RealType);
527	+	}
528	+	if (layout & dslFlucQForce) {
529	+	bytes += sizeof(RealType);
530	+	}
531	+
532		return bytes;
533		}
534

Comparing trunk/src/brains/DataStorage.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 UTC

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

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