src/brains/DataStorage.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
/**
 * @file DataStorage.cpp
 * @author tlin
 * @date 10/26/2004
 * @time 11:56am
 * @version 1.0
 */

#include "brains/DataStorage.hpp"

namespace OpenMD {

  DataStorage::DataStorage() : size_(0), storageLayout_(0){

  }

  DataStorage::DataStorage(int size, int storageLayout) : size_(size){
    setStorageLayout(storageLayout);
    resize(size);
  }

  int DataStorage::getSize() {

    if (storageLayout_ & dslPosition && position.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;
    }

    if (storageLayout_ & dslVelocity && velocity.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslAmat && aMat.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslAngularMomentum && angularMomentum.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslElectroFrame && electroFrame.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslZAngle && zAngle.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslForce && force.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslTorque && torque.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslParticlePot && particlePot.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslDensity && density.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslFunctional && functional.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslFunctionalDerivative && functionalDerivative.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }

    if (storageLayout_ & dslElectricField && electricField.size() != size_) {
      //error
      std::cerr << "size does not match"<< std::endl;        
    }
    
    return size_;

  }

  void DataStorage::resize(int newSize) {

    if (storageLayout_ & dslPosition) {
      internalResize(position, newSize);
    }

    if (storageLayout_ & dslVelocity) {
      internalResize(velocity, newSize);
    }

    if (storageLayout_ & dslAmat) {
      internalResize(aMat, newSize);
    }

    if (storageLayout_ & dslAngularMomentum) {
      internalResize(angularMomentum, newSize);
    }

    if (storageLayout_ & dslElectroFrame) {
      internalResize(electroFrame, newSize);
    }
    
    if (storageLayout_ & dslZAngle) {
      internalResize(zAngle, newSize);
    }

    if (storageLayout_ & dslForce) {
      internalResize(force, newSize);
    }

    if (storageLayout_ & dslTorque) {
      internalResize(torque, newSize);
    }

    if (storageLayout_ & dslParticlePot) {
      internalResize(particlePot, newSize);
    }

    if (storageLayout_ & dslDensity) {
      internalResize(density, newSize);
    }

    if (storageLayout_ & dslFunctional) {
      internalResize(functional, newSize);
    }

    if (storageLayout_ & dslFunctionalDerivative) {
      internalResize(functionalDerivative, newSize);
    }

    if (storageLayout_ & dslElectricField) {
      internalResize(electricField, newSize);
    }

    size_ = newSize;
  }

  void DataStorage::reserve(int size) {
    if (storageLayout_ & dslPosition) {
      position.reserve(size);
    } 

    if (storageLayout_ & dslVelocity) {
      velocity.reserve(size);
    } 

    if (storageLayout_ & dslAmat) {
      aMat.reserve(size);
    } 

    if (storageLayout_ & dslAngularMomentum) {
      angularMomentum.reserve(size);
    } 

    if (storageLayout_ & dslElectroFrame) {
      electroFrame.reserve(size);
    }
    
    if (storageLayout_ & dslZAngle) {
      zAngle.reserve(size);
    }

    if (storageLayout_ & dslForce) {
      force.reserve(size);
    } 

    if (storageLayout_ & dslTorque) {
      torque.reserve(size);
    }
    
    if (storageLayout_ & dslParticlePot) {
      particlePot.reserve(size);
    }

    if (storageLayout_ & dslDensity) {
      density.reserve(size);
    }

    if (storageLayout_ & dslFunctional) {
      functional.reserve(size);
    }

    if (storageLayout_ & dslFunctionalDerivative) {
      functionalDerivative.reserve(size);
    }

    if (storageLayout_ & dslElectricField) {
      electricField.reserve(size);
    }

  }

  void DataStorage::copy(int source, int num, int target) {
    if (num + target > size_ ) {
      //error
    }
    
    if (storageLayout_ & dslPosition) {
      internalCopy(position, source, num, target);
    } 

    if (storageLayout_ & dslVelocity) {
      internalCopy(velocity, source, num, target);
    } 

    if (storageLayout_ & dslAmat) {
      internalCopy(aMat, source, num, target);
    } 

    if (storageLayout_ & dslAngularMomentum) {
      internalCopy(angularMomentum, source, num, target);
    } 

    if (storageLayout_ & dslElectroFrame) {
      internalCopy(electroFrame, source, num, target);
    }
    
    if (storageLayout_ & dslZAngle) {
      internalCopy(zAngle, source, num, target);
    }

    if (storageLayout_ & dslForce) {
      internalCopy(force, source, num, target);
    } 

    if (storageLayout_ & dslTorque) {
      internalCopy(torque, source, num, target); 
    }

    if (storageLayout_ & dslParticlePot) {
      internalCopy(particlePot, source, num, target); 
    }

    if (storageLayout_ & dslDensity) {
      internalCopy(density, source, num, target);
    }

    if (storageLayout_ & dslFunctional) {
      internalCopy(functional, source, num, target);
    }

    if (storageLayout_ & dslFunctionalDerivative) {
      internalCopy(functionalDerivative, source, num, target);
    }

    if (storageLayout_ & dslElectricField) {
      internalCopy(electricField, source, num, target);
    }
  }

  int DataStorage::getStorageLayout() {
    return storageLayout_;
  }

  void DataStorage::setStorageLayout(int layout) {
    storageLayout_ = layout;
    resize(size_);
  }

  RealType* DataStorage::getArrayPointer(int whichArray) {

    switch (whichArray) {
    case dslPosition:
      return internalGetArrayPointer(position);
      break;
            
    case dslVelocity:
      return internalGetArrayPointer(velocity);
      break;
            
    case dslAmat:
      return internalGetArrayPointer(aMat);
      break;            
            
    case dslAngularMomentum:
      return internalGetArrayPointer(angularMomentum);
      break;
            
    case dslElectroFrame:
      return internalGetArrayPointer(electroFrame);
      break;
            
    case dslZAngle:
      return internalGetArrayPointer(zAngle);
      break;

    case dslForce:
      return internalGetArrayPointer(force);
      break;            

    case dslTorque:
      return internalGetArrayPointer(torque);
      break;

    case dslParticlePot:
      return internalGetArrayPointer(particlePot);
      break;

    case dslDensity:
      return internalGetArrayPointer(density);
      break;

    case dslFunctional:
      return internalGetArrayPointer(functional);
      break;

    case dslFunctionalDerivative:
      return internalGetArrayPointer(functionalDerivative);
      break;

    case dslElectricField:
      return internalGetArrayPointer(electricField);
      break;
           
    default:
      //error message
      return NULL;

    }
  }    

  RealType* DataStorage::internalGetArrayPointer(std::vector<Vector3d>& v) {
    if (v.size() == 0) {
      return NULL;
    } else {
      return v[0].getArrayPointer();
    }
  }

  RealType* DataStorage::internalGetArrayPointer(std::vector<RotMat3x3d>& v) {
    if (v.size() == 0) {
      return NULL;
    } else {
      return v[0].getArrayPointer();
    }

  }

  RealType* DataStorage::internalGetArrayPointer(std::vector<RealType>& v) {
    if (v.size() == 0) {
      return NULL;
    } else {
      return &(v[0]);
    }

  }    

  template<typename T>
  void DataStorage::internalResize(std::vector<T>& v, int newSize){
    int oldSize = v.size();

    if (oldSize == newSize) {
      return;
    } else if (oldSize < newSize) {
      v.insert(v.end(), newSize-oldSize, T());
    } else {
      typename std::vector<T>::iterator i;
      i = v.begin();
      std::advance(i, newSize);        
      v.erase(i, v.end());
    }
  }

  template<typename T>
  void DataStorage::internalCopy(std::vector<T>& v, int source,  int num, int target) {
    typename std::vector<T>::iterator first;
    typename std::vector<T>::iterator last;
    typename std::vector<T>::iterator result;

    first = v.begin();
    last = v.begin();
    result = v.begin();

    std::advance(first, source);
    //STL algorithm use half opened range
    std::advance(last, num + 1);
    std::advance(result, target );

    std::copy(first, last, result);
  }

  int DataStorage::getBytesPerStuntDouble(int layout) {
    int bytes = 0;
    if (layout & dslPosition) {
      bytes += sizeof(Vector3d);
    }
    if (layout & dslVelocity) {
      bytes += sizeof(Vector3d);
    }
    if (layout & dslAmat) {
      bytes += sizeof(RotMat3x3d);    
    }
    if (layout & dslAngularMomentum) {
      bytes += sizeof(Vector3d);
    }
    if (layout & dslElectroFrame) {
      bytes += sizeof(Mat3x3d);
    }
    if (layout & dslZAngle) {
      bytes += sizeof(RealType);
    }
    if (layout & dslForce) {
      bytes += sizeof(Vector3d);
    }
    if (layout & dslTorque) {
      bytes += sizeof(Vector3d);
    }
    if (layout & dslParticlePot) {
      bytes += sizeof(RealType);
    }
    if (layout & dslDensity) {
      bytes += sizeof(RealType);
    }
    if (layout & dslFunctional) {
      bytes += sizeof(RealType);
    }
    if (layout & dslFunctionalDerivative) {
      bytes += sizeof(RealType);
    }
    if (layout & dslElectricField) {
      bytes += sizeof(Vector3d);
    }

    return bytes;
  }

}
Revision:	1583
Committed:	Thu Jun 16 22:00:08 2011 UTC (13 years, 10 months ago) by gezelter
File size:	12392 byte(s)
Log Message:	Bug squashing
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
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	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
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	*
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] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	/**
43	* @file DataStorage.cpp
44	* @author tlin
45	* @date 10/26/2004
46	* @time 11:56am
47	* @version 1.0
48	*/
49
50	#include "brains/DataStorage.hpp"
51
52	namespace OpenMD {
53
54	DataStorage::DataStorage() : size_(0), storageLayout_(0){
55
56	}
57
58	DataStorage::DataStorage(int size, int storageLayout) : size_(size){
59	setStorageLayout(storageLayout);
60	resize(size);
61	}
62
63	int DataStorage::getSize() {
64
65	if (storageLayout_ & dslPosition && position.size() != size_) {
66	//error
67	std::cerr << "size does not match"<< std::endl;
68	}
69
70	if (storageLayout_ & dslVelocity && velocity.size() != size_) {
71	//error
72	std::cerr << "size does not match"<< std::endl;
73	}
74
75	if (storageLayout_ & dslAmat && aMat.size() != size_) {
76	//error
77	std::cerr << "size does not match"<< std::endl;
78	}
79
80	if (storageLayout_ & dslAngularMomentum && angularMomentum.size() != size_) {
81	//error
82	std::cerr << "size does not match"<< std::endl;
83	}
84
85	if (storageLayout_ & dslElectroFrame && electroFrame.size() != size_) {
86	//error
87	std::cerr << "size does not match"<< std::endl;
88	}
89
90	if (storageLayout_ & dslZAngle && zAngle.size() != size_) {
91	//error
92	std::cerr << "size does not match"<< std::endl;
93	}
94
95	if (storageLayout_ & dslForce && force.size() != size_) {
96	//error
97	std::cerr << "size does not match"<< std::endl;
98	}
99
100	if (storageLayout_ & dslTorque && torque.size() != size_) {
101	//error
102	std::cerr << "size does not match"<< std::endl;
103	}
104
105	if (storageLayout_ & dslParticlePot && particlePot.size() != size_) {
106	//error
107	std::cerr << "size does not match"<< std::endl;
108	}
109
110	if (storageLayout_ & dslDensity && density.size() != size_) {
111	//error
112	std::cerr << "size does not match"<< std::endl;
113	}
114
115	if (storageLayout_ & dslFunctional && functional.size() != size_) {
116	//error
117	std::cerr << "size does not match"<< std::endl;
118	}
119
120	if (storageLayout_ & dslFunctionalDerivative && functionalDerivative.size() != size_) {
121	//error
122	std::cerr << "size does not match"<< std::endl;
123	}
124
125	if (storageLayout_ & dslElectricField && electricField.size() != size_) {
126	//error
127	std::cerr << "size does not match"<< std::endl;
128	}
129
130	return size_;
131
132	}
133
134	void DataStorage::resize(int newSize) {
135
136	if (storageLayout_ & dslPosition) {
137	internalResize(position, newSize);
138	}
139
140	if (storageLayout_ & dslVelocity) {
141	internalResize(velocity, newSize);
142	}
143
144	if (storageLayout_ & dslAmat) {
145	internalResize(aMat, newSize);
146	}
147
148	if (storageLayout_ & dslAngularMomentum) {
149	internalResize(angularMomentum, newSize);
150	}
151
152	if (storageLayout_ & dslElectroFrame) {
153	internalResize(electroFrame, newSize);
154	}
155
156	if (storageLayout_ & dslZAngle) {
157	internalResize(zAngle, newSize);
158	}
159
160	if (storageLayout_ & dslForce) {
161	internalResize(force, newSize);
162	}
163
164	if (storageLayout_ & dslTorque) {
165	internalResize(torque, newSize);
166	}
167
168	if (storageLayout_ & dslParticlePot) {
169	internalResize(particlePot, newSize);
170	}
171
172	if (storageLayout_ & dslDensity) {
173	internalResize(density, newSize);
174	}
175
176	if (storageLayout_ & dslFunctional) {
177	internalResize(functional, newSize);
178	}
179
180	if (storageLayout_ & dslFunctionalDerivative) {
181	internalResize(functionalDerivative, newSize);
182	}
183
184	if (storageLayout_ & dslElectricField) {
185	internalResize(electricField, newSize);
186	}
187
188	size_ = newSize;
189	}
190
191	void DataStorage::reserve(int size) {
192	if (storageLayout_ & dslPosition) {
193	position.reserve(size);
194	}
195
196	if (storageLayout_ & dslVelocity) {
197	velocity.reserve(size);
198	}
199
200	if (storageLayout_ & dslAmat) {
201	aMat.reserve(size);
202	}
203
204	if (storageLayout_ & dslAngularMomentum) {
205	angularMomentum.reserve(size);
206	}
207
208	if (storageLayout_ & dslElectroFrame) {
209	electroFrame.reserve(size);
210	}
211
212	if (storageLayout_ & dslZAngle) {
213	zAngle.reserve(size);
214	}
215
216	if (storageLayout_ & dslForce) {
217	force.reserve(size);
218	}
219
220	if (storageLayout_ & dslTorque) {
221	torque.reserve(size);
222	}
223
224	if (storageLayout_ & dslParticlePot) {
225	particlePot.reserve(size);
226	}
227
228	if (storageLayout_ & dslDensity) {
229	density.reserve(size);
230	}
231
232	if (storageLayout_ & dslFunctional) {
233	functional.reserve(size);
234	}
235
236	if (storageLayout_ & dslFunctionalDerivative) {
237	functionalDerivative.reserve(size);
238	}
239
240	if (storageLayout_ & dslElectricField) {
241	electricField.reserve(size);
242	}
243
244	}
245
246	void DataStorage::copy(int source, int num, int target) {
247	if (num + target > size_ ) {
248	//error
249	}
250
251	if (storageLayout_ & dslPosition) {
252	internalCopy(position, source, num, target);
253	}
254
255	if (storageLayout_ & dslVelocity) {
256	internalCopy(velocity, source, num, target);
257	}
258
259	if (storageLayout_ & dslAmat) {
260	internalCopy(aMat, source, num, target);
261	}
262
263	if (storageLayout_ & dslAngularMomentum) {
264	internalCopy(angularMomentum, source, num, target);
265	}
266
267	if (storageLayout_ & dslElectroFrame) {
268	internalCopy(electroFrame, source, num, target);
269	}
270
271	if (storageLayout_ & dslZAngle) {
272	internalCopy(zAngle, source, num, target);
273	}
274
275	if (storageLayout_ & dslForce) {
276	internalCopy(force, source, num, target);
277	}
278
279	if (storageLayout_ & dslTorque) {
280	internalCopy(torque, source, num, target);
281	}
282
283	if (storageLayout_ & dslParticlePot) {
284	internalCopy(particlePot, source, num, target);
285	}
286
287	if (storageLayout_ & dslDensity) {
288	internalCopy(density, source, num, target);
289	}
290
291	if (storageLayout_ & dslFunctional) {
292	internalCopy(functional, source, num, target);
293	}
294
295	if (storageLayout_ & dslFunctionalDerivative) {
296	internalCopy(functionalDerivative, source, num, target);
297	}
298
299	if (storageLayout_ & dslElectricField) {
300	internalCopy(electricField, source, num, target);
301	}
302	}
303
304	int DataStorage::getStorageLayout() {
305	return storageLayout_;
306	}
307
308	void DataStorage::setStorageLayout(int layout) {
309	storageLayout_ = layout;
310	resize(size_);
311	}
312
313	RealType* DataStorage::getArrayPointer(int whichArray) {
314
315	switch (whichArray) {
316	case dslPosition:
317	return internalGetArrayPointer(position);
318	break;
319
320	case dslVelocity:
321	return internalGetArrayPointer(velocity);
322	break;
323
324	case dslAmat:
325	return internalGetArrayPointer(aMat);
326	break;
327
328	case dslAngularMomentum:
329	return internalGetArrayPointer(angularMomentum);
330	break;
331
332	case dslElectroFrame:
333	return internalGetArrayPointer(electroFrame);
334	break;
335
336	case dslZAngle:
337	return internalGetArrayPointer(zAngle);
338	break;
339
340	case dslForce:
341	return internalGetArrayPointer(force);
342	break;
343
344	case dslTorque:
345	return internalGetArrayPointer(torque);
346	break;
347
348	case dslParticlePot:
349	return internalGetArrayPointer(particlePot);
350	break;
351
352	case dslDensity:
353	return internalGetArrayPointer(density);
354	break;
355
356	case dslFunctional:
357	return internalGetArrayPointer(functional);
358	break;
359
360	case dslFunctionalDerivative:
361	return internalGetArrayPointer(functionalDerivative);
362	break;
363
364	case dslElectricField:
365	return internalGetArrayPointer(electricField);
366	break;
367
368	default:
369	//error message
370	return NULL;
371
372	}
373	}
374
375	RealType* DataStorage::internalGetArrayPointer(std::vector<Vector3d>& v) {
376	if (v.size() == 0) {
377	return NULL;
378	} else {
379	return v[0].getArrayPointer();
380	}
381	}
382
383	RealType* DataStorage::internalGetArrayPointer(std::vector<RotMat3x3d>& v) {
384	if (v.size() == 0) {
385	return NULL;
386	} else {
387	return v[0].getArrayPointer();
388	}
389
390	}
391
392	RealType* DataStorage::internalGetArrayPointer(std::vector<RealType>& v) {
393	if (v.size() == 0) {
394	return NULL;
395	} else {
396	return &(v[0]);
397	}
398
399	}
400
401	template<typename T>
402	void DataStorage::internalResize(std::vector<T>& v, int newSize){
403	int oldSize = v.size();
404
405	if (oldSize == newSize) {
406	return;
407	} else if (oldSize < newSize) {
408	v.insert(v.end(), newSize-oldSize, T());
409	} else {
410	typename std::vector<T>::iterator i;
411	i = v.begin();
412	std::advance(i, newSize);
413	v.erase(i, v.end());
414	}
415	}
416
417	template<typename T>
418	void DataStorage::internalCopy(std::vector<T>& v, int source, int num, int target) {
419	typename std::vector<T>::iterator first;
420	typename std::vector<T>::iterator last;
421	typename std::vector<T>::iterator result;
422
423	first = v.begin();
424	last = v.begin();
425	result = v.begin();
426
427	std::advance(first, source);
428	//STL algorithm use half opened range
429	std::advance(last, num + 1);
430	std::advance(result, target );
431
432	std::copy(first, last, result);
433	}
434
435	int DataStorage::getBytesPerStuntDouble(int layout) {
436	int bytes = 0;
437	if (layout & dslPosition) {
438	bytes += sizeof(Vector3d);
439	}
440	if (layout & dslVelocity) {
441	bytes += sizeof(Vector3d);
442	}
443	if (layout & dslAmat) {
444	bytes += sizeof(RotMat3x3d);
445	}
446	if (layout & dslAngularMomentum) {
447	bytes += sizeof(Vector3d);
448	}
449	if (layout & dslElectroFrame) {
450	bytes += sizeof(Mat3x3d);
451	}
452	if (layout & dslZAngle) {
453	bytes += sizeof(RealType);
454	}
455	if (layout & dslForce) {
456	bytes += sizeof(Vector3d);
457	}
458	if (layout & dslTorque) {
459	bytes += sizeof(Vector3d);
460	}
461	if (layout & dslParticlePot) {
462	bytes += sizeof(RealType);
463	}
464	if (layout & dslDensity) {
465	bytes += sizeof(RealType);
466	}
467	if (layout & dslFunctional) {
468	bytes += sizeof(RealType);
469	}
470	if (layout & dslFunctionalDerivative) {
471	bytes += sizeof(RealType);
472	}
473	if (layout & dslElectricField) {
474	bytes += sizeof(Vector3d);
475	}
476
477	return bytes;
478	}
479
480	}