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Comparing trunk/src/brains/DataStorage.cpp (file contents):
Revision 331 by tim, Sun Feb 13 21:18:27 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# 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
47 <  * @time 11:56am
48 <  * @version 1.0
48 <  */
43 > /**
44 > * @file DataStorage.cpp
45 > * @author tlin
46 > * @date 10/26/2004
47 > * @version 1.0
48 > */
49  
50   #include "brains/DataStorage.hpp"
51 + using namespace std;
52 + namespace OpenMD {
53  
54 < namespace oopse {
54 >  DataStorage::DataStorage() : size_(0), storageLayout_(0){
55  
56 < DataStorage::DataStorage() : size_(0), storageLayout_(0){
56 >  }
57  
58 < }
57 <
58 < DataStorage::DataStorage(int size, int storageLayout) : size_(size){
58 >  DataStorage::DataStorage(int size, int storageLayout) : size_(size){
59      setStorageLayout(storageLayout);
60      resize(size);
61 < }
61 >  }
62  
63 < int DataStorage::getSize() {
63 >  int DataStorage::getSize() {
64  
65      if (storageLayout_ & dslPosition && position.size() != size_) {
66 <        //error
67 <        std::cerr << "size does not match"<< std::endl;
66 >      //error
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;        
71 >      //error
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;        
81 >      //error
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;        
86 >      //error
87 >      cerr << "size does not match"<< endl;        
88      }
89  
90 <    if (storageLayout_ & dslElectroFrame && electroFrame.size() != size_) {
91 <        //error
92 <        std::cerr << "size does not match"<< std::endl;        
90 >    if (storageLayout_ & dslTorque && torque.size() != size_) {
91 >      //error
92 >      cerr << "size does not match"<< endl;        
93      }
94  
95 <    if (storageLayout_ & dslZAngle && zAngle.size() != size_) {
96 <        //error
97 <        std::cerr << "size does not match"<< std::endl;        
95 >    if (storageLayout_ & dslParticlePot && particlePot.size() != size_) {
96 >      //error
97 >      cerr << "size does not match"<< endl;        
98      }
99  
100 <    if (storageLayout_ & dslForce && force.size() != size_) {
101 <        //error
102 <        std::cerr << "size does not match"<< std::endl;        
100 >    if (storageLayout_ & dslDensity && density.size() != size_) {
101 >      //error
102 >      cerr << "size does not match"<< endl;        
103      }
104  
105 <    if (storageLayout_ & dslTorque && torque.size() != size_) {
106 <        //error
107 <        std::cerr << "size does not match"<< std::endl;        
105 >    if (storageLayout_ & dslFunctional && functional.size() != size_) {
106 >      //error
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      return size_;
151  
152 < }
152 >  }
153  
154 < void DataStorage::resize(int newSize) {
154 >  void DataStorage::resize(int newSize) {
155  
156      if (storageLayout_ & dslPosition) {
157 <        internalResize(position, newSize);
157 >      internalResize(position, newSize);
158      }
159  
160      if (storageLayout_ & dslVelocity) {
161 <        internalResize(velocity, newSize);
161 >      internalResize(velocity, newSize);
162      }
163  
164 +    if (storageLayout_ & dslForce) {
165 +      internalResize(force, newSize);
166 +    }
167 +
168      if (storageLayout_ & dslAmat) {
169 <        internalResize(aMat, newSize);
169 >      internalResize(aMat, newSize);
170      }
171  
172      if (storageLayout_ & dslAngularMomentum) {
173 <        internalResize(angularMomentum, newSize);
173 >      internalResize(angularMomentum, newSize);
174      }
175 +    
176 +    if (storageLayout_ & dslTorque) {
177 +      internalResize(torque, newSize);
178 +    }
179  
180 <    if (storageLayout_ & dslElectroFrame) {
181 <        internalResize(electroFrame, newSize);
180 >    if (storageLayout_ & dslParticlePot) {
181 >      internalResize(particlePot, newSize);
182      }
183 <    
184 <    if (storageLayout_ & dslZAngle) {
185 <        internalResize(zAngle, newSize);
183 >
184 >    if (storageLayout_ & dslDensity) {
185 >      internalResize(density, newSize);
186      }
187  
188 <    if (storageLayout_ & dslForce) {
189 <        internalResize(force, newSize);
188 >    if (storageLayout_ & dslFunctional) {
189 >      internalResize(functional, newSize);
190      }
191  
192 <    if (storageLayout_ & dslTorque) {
193 <        internalResize(torque, newSize);
192 >    if (storageLayout_ & dslFunctionalDerivative) {
193 >      internalResize(functionalDerivative, newSize);
194      }
195  
196 +    if (storageLayout_ & dslDipole) {
197 +      internalResize(dipole, newSize);
198 +    }
199 +
200 +    if (storageLayout_ & dslQuadrupole) {
201 +      internalResize(quadrupole, newSize);
202 +    }
203 +
204 +    if (storageLayout_ & dslElectricField) {
205 +      internalResize(electricField, newSize);
206 +    }
207 +
208 +    if (storageLayout_ & dslSkippedCharge) {
209 +      internalResize(skippedCharge, newSize);
210 +    }
211 +
212 +    if (storageLayout_ & dslFlucQPosition) {
213 +      internalResize(flucQPos, newSize);
214 +    }
215 +
216 +    if (storageLayout_ & dslFlucQVelocity) {
217 +      internalResize(flucQVel, newSize);
218 +    }
219 +
220 +    if (storageLayout_ & dslFlucQForce) {
221 +      internalResize(flucQFrc, newSize);
222 +    }
223 +
224      size_ = newSize;
225 < }
225 >  }
226  
227 < void DataStorage::reserve(int size) {
227 >  void DataStorage::reserve(int size) {
228      if (storageLayout_ & dslPosition) {
229 <        position.reserve(size);
229 >      position.reserve(size);
230      }
231  
232      if (storageLayout_ & dslVelocity) {
233 <        velocity.reserve(size);
233 >      velocity.reserve(size);
234      }
235  
236 +    if (storageLayout_ & dslForce) {
237 +      force.reserve(size);
238 +    }
239 +
240      if (storageLayout_ & dslAmat) {
241 <        aMat.reserve(size);
241 >      aMat.reserve(size);
242      }
243  
244      if (storageLayout_ & dslAngularMomentum) {
245 <        angularMomentum.reserve(size);
245 >      angularMomentum.reserve(size);
246      }
247  
248 <    if (storageLayout_ & dslElectroFrame) {
249 <        electroFrame.reserve(size);
248 >    if (storageLayout_ & dslTorque) {
249 >      torque.reserve(size);
250      }
251      
252 <    if (storageLayout_ & dslZAngle) {
253 <        zAngle.reserve(size);
252 >    if (storageLayout_ & dslParticlePot) {
253 >      particlePot.reserve(size);
254      }
255  
256 <    if (storageLayout_ & dslForce) {
257 <        force.reserve(size);
258 <    }
256 >    if (storageLayout_ & dslDensity) {
257 >      density.reserve(size);
258 >    }
259  
260 <    if (storageLayout_ & dslTorque) {
261 <        torque.reserve(size);
260 >    if (storageLayout_ & dslFunctional) {
261 >      functional.reserve(size);
262      }
263  
264 < }
264 >    if (storageLayout_ & dslFunctionalDerivative) {
265 >      functionalDerivative.reserve(size);
266 >    }
267  
268 < void DataStorage::copy(int source, int num, int target) {
268 >    if (storageLayout_ & dslDipole) {
269 >      dipole.reserve(size);
270 >    }
271 >
272 >    if (storageLayout_ & dslQuadrupole) {
273 >      quadrupole.reserve(size);
274 >    }
275 >
276 >    if (storageLayout_ & dslElectricField) {
277 >      electricField.reserve(size);
278 >    }
279 >
280 >    if (storageLayout_ & dslSkippedCharge) {
281 >      skippedCharge.reserve(size);
282 >    }
283 >
284 >    if (storageLayout_ & dslFlucQPosition) {
285 >      flucQPos.reserve(size);
286 >    }
287 >
288 >    if (storageLayout_ & dslFlucQVelocity) {
289 >      flucQVel.reserve(size);
290 >    }
291 >
292 >    if (storageLayout_ & dslFlucQForce) {
293 >      flucQFrc.reserve(size);
294 >    }
295 >  }
296 >
297 >  void DataStorage::copy(int source, int num, int target) {
298      if (num + target > size_ ) {
299 <        //error
299 >      //error
300      }
301      
302      if (storageLayout_ & dslPosition) {
303 <        internalCopy(position, source, num, target);
303 >      internalCopy(position, source, num, target);
304      }
305  
306      if (storageLayout_ & dslVelocity) {
307 <        internalCopy(velocity, source, num, target);
308 <  }
307 >      internalCopy(velocity, source, num, target);
308 >    }
309  
310 +    if (storageLayout_ & dslForce) {
311 +      internalCopy(force, source, num, target);
312 +    }
313 +
314      if (storageLayout_ & dslAmat) {
315 <        internalCopy(aMat, source, num, target);
316 <   }
315 >      internalCopy(aMat, source, num, target);
316 >    }
317  
318      if (storageLayout_ & dslAngularMomentum) {
319 <        internalCopy(angularMomentum, source, num, target);
319 >      internalCopy(angularMomentum, source, num, target);
320      }
321  
202    if (storageLayout_ & dslElectroFrame) {
203        internalCopy(electroFrame, source, num, target);
204    }
205    
206    if (storageLayout_ & dslZAngle) {
207        internalCopy(zAngle, source, num, target);
208    }
209
210    if (storageLayout_ & dslForce) {
211        internalCopy(force, source, num, target);
212    }
213
322      if (storageLayout_ & dslTorque) {
323 <        internalCopy(torque, source, num, target);
323 >      internalCopy(torque, source, num, target);
324      }
217    
325  
326 < }
327 <
328 < int DataStorage::getStorageLayout() {
222 <    return storageLayout_;
223 < }
326 >    if (storageLayout_ & dslParticlePot) {
327 >      internalCopy(particlePot, source, num, target);
328 >    }
329  
330 < void DataStorage::setStorageLayout(int layout) {
330 >    if (storageLayout_ & dslDensity) {
331 >      internalCopy(density, source, num, target);
332 >    }
333 >
334 >    if (storageLayout_ & dslFunctional) {
335 >      internalCopy(functional, source, num, target);
336 >    }
337 >
338 >    if (storageLayout_ & dslFunctionalDerivative) {
339 >      internalCopy(functionalDerivative, source, num, target);
340 >    }
341 >
342 >    if (storageLayout_ & dslDipole) {
343 >      internalCopy(dipole, source, num, target);
344 >    }
345 >
346 >    if (storageLayout_ & dslQuadrupole) {
347 >      internalCopy(quadrupole, source, num, target);
348 >    }
349 >
350 >    if (storageLayout_ & dslElectricField) {
351 >      internalCopy(electricField, source, num, target);
352 >    }
353 >
354 >    if (storageLayout_ & dslSkippedCharge) {
355 >      internalCopy(skippedCharge, source, num, target);
356 >    }
357 >
358 >    if (storageLayout_ & dslFlucQPosition) {
359 >      internalCopy(flucQPos, source, num, target);
360 >    }
361 >
362 >    if (storageLayout_ & dslFlucQVelocity) {
363 >      internalCopy(flucQVel, source, num, target);
364 >    }
365 >    if (storageLayout_ & dslFlucQForce) {
366 >      internalCopy(flucQFrc, source, num, target);
367 >    }
368 >  }
369 >
370 >  int DataStorage::getStorageLayout() {
371 >    return storageLayout_;
372 >  }
373 >
374 >  void DataStorage::setStorageLayout(int layout) {
375      storageLayout_ = layout;
376      resize(size_);
377 < }
377 >  }
378  
379 < double* DataStorage::getArrayPointer(int whichArray) {
379 >  RealType* DataStorage::getArrayPointer(int whichArray) {
380  
381      switch (whichArray) {
382 <        case dslPosition:
383 <            return internalGetArrayPointer(position);
235 <            break;
382 >    case dslPosition:
383 >      return internalGetArrayPointer(position);
384              
385 <        case dslVelocity:
386 <            return internalGetArrayPointer(velocity);
239 <            break;
385 >    case dslVelocity:
386 >      return internalGetArrayPointer(velocity);
387              
388 <        case dslAmat:
389 <            return internalGetArrayPointer(aMat);
390 <            break;            
388 >    case dslForce:
389 >      return internalGetArrayPointer(force);
390 >
391 >    case dslAmat:
392 >      return internalGetArrayPointer(aMat);
393              
394 <        case dslAngularMomentum:
395 <            return internalGetArrayPointer(angularMomentum);
247 <            break;
394 >    case dslAngularMomentum:
395 >      return internalGetArrayPointer(angularMomentum);
396              
397 <        case dslElectroFrame:
398 <            return internalGetArrayPointer(electroFrame);
251 <            break;
252 <            
253 <        case dslZAngle:
254 <            return internalGetArrayPointer(zAngle);
255 <            break;
397 >    case dslTorque:
398 >      return internalGetArrayPointer(torque);
399  
400 <        case dslForce:
401 <            return internalGetArrayPointer(force);
259 <            break;            
400 >    case dslParticlePot:
401 >      return internalGetArrayPointer(particlePot);
402  
403 <        case dslTorque:
404 <            return internalGetArrayPointer(torque);
263 <            break;  
264 <            
265 <        default:
266 <            //error message
267 <            return NULL;
403 >    case dslDensity:
404 >      return internalGetArrayPointer(density);
405  
406 +    case dslFunctional:
407 +      return internalGetArrayPointer(functional);
408 +
409 +    case dslFunctionalDerivative:
410 +      return internalGetArrayPointer(functionalDerivative);
411 +
412 +    case dslDipole:
413 +      return internalGetArrayPointer(dipole);
414 +
415 +    case dslQuadrupole:
416 +      return internalGetArrayPointer(quadrupole);
417 +
418 +    case dslElectricField:
419 +      return internalGetArrayPointer(electricField);
420 +
421 +    case dslSkippedCharge:
422 +      return internalGetArrayPointer(skippedCharge);
423 +
424 +    case dslFlucQPosition:
425 +      return internalGetArrayPointer(flucQPos);
426 +
427 +    case dslFlucQVelocity:
428 +      return internalGetArrayPointer(flucQVel);
429 +          
430 +    case dslFlucQForce:
431 +      return internalGetArrayPointer(flucQFrc);
432 +          
433 +    default:
434 +      //error message
435 +      return NULL;
436      }
437 < }    
437 >  }    
438  
439 < double* DataStorage::internalGetArrayPointer(std::vector<Vector3d>& v) {
440 <    if (v.size() == 0) {
441 <        return NULL;
439 >  RealType* DataStorage::internalGetArrayPointer(std::vector<Vector3d>& v) {
440 >    if (v.empty()) {
441 >      return NULL;
442      } else {
443 <        return v[0].getArrayPointer();
443 >      return v[0].getArrayPointer();
444      }
445 < }
445 >  }
446  
447 < double* DataStorage::internalGetArrayPointer(std::vector<RotMat3x3d>& v) {
448 <    if (v.size() == 0) {
449 <        return NULL;
447 >  RealType* DataStorage::internalGetArrayPointer(std::vector<Mat3x3d>& v) {
448 >    if (v.empty()) {
449 >      return NULL;
450      } else {
451 <        return v[0].getArrayPointer();
451 >      return v[0].getArrayPointer();
452      }
453  
454 < }
454 >  }
455  
456 < double* DataStorage::internalGetArrayPointer(std::vector<double>& v) {
457 <    if (v.size() == 0) {
458 <        return NULL;
456 >  RealType* DataStorage::internalGetArrayPointer(std::vector<RealType>& v) {
457 >    if (v.empty()) {
458 >      return NULL;
459      } else {
460 <        return &(v[0]);
460 >      return &(v[0]);
461      }
462  
463 < }    
463 >  }    
464  
465 < template<typename T>
466 < void DataStorage::internalResize(std::vector<T>& v, int newSize){
465 >  template<typename T>
466 >  void DataStorage::internalResize(std::vector<T>& v, int newSize){
467      int oldSize = v.size();
468  
469      if (oldSize == newSize) {
470 <        return;
470 >      return;
471      } else if (oldSize < newSize) {
472 <        v.insert(v.end(), newSize-oldSize, T());
472 >      v.insert(v.end(), newSize-oldSize, T());
473      } else {
474 <        typename std::vector<T>::iterator i;
475 <        i = v.begin();
476 <        std::advance(i, newSize);        
477 <        v.erase(i, v.end());
474 >      typename std::vector<T>::iterator i;
475 >      i = v.begin();
476 >      std::advance(i, newSize);        
477 >      v.erase(i, v.end());
478      }
479 < }
479 >  }
480  
481 < template<typename T>
482 < void DataStorage::internalCopy(std::vector<T>& v, int source,  int num, int target) {
481 >  template<typename T>
482 >  void DataStorage::internalCopy(std::vector<T>& v, int source,  int num, int target) {
483      typename std::vector<T>::iterator first;
484      typename std::vector<T>::iterator last;
485      typename std::vector<T>::iterator result;
# Line 327 | Line 494 | void DataStorage::internalCopy(std::vector<T>& v, int
494      std::advance(result, target );
495  
496      std::copy(first, last, result);
497 < }
497 >  }
498  
499 < int DataStorage::getBytesPerStuntDouble(int layout) {
499 >  int DataStorage::getBytesPerStuntDouble(int layout) {
500      int bytes = 0;
501      if (layout & dslPosition) {
502 <        bytes += sizeof(Vector3d);
502 >      bytes += sizeof(Vector3d);
503      }
504      if (layout & dslVelocity) {
505 <        bytes += sizeof(Vector3d);
505 >      bytes += sizeof(Vector3d);
506      }
507 +    if (layout & dslForce) {
508 +      bytes += sizeof(Vector3d);
509 +    }
510      if (layout & dslAmat) {
511 <        bytes += sizeof(Mat3x3d);    
511 >      bytes += sizeof(RotMat3x3d);    
512      }
513      if (layout & dslAngularMomentum) {
514 <        bytes += sizeof(Vector3d);
514 >      bytes += sizeof(Vector3d);
515      }
516 <    if (layout & dslElectroFrame) {
517 <        bytes += sizeof(Mat3x3d);
516 >    if (layout & dslTorque) {
517 >      bytes += sizeof(Vector3d);
518      }
519 <    if (layout & dslZAngle) {
520 <        bytes += sizeof(Vector3d);
519 >    if (layout & dslParticlePot) {
520 >      bytes += sizeof(RealType);
521      }
522 <    if (layout & dslForce) {
523 <        bytes += sizeof(Vector3d);
522 >    if (layout & dslDensity) {
523 >      bytes += sizeof(RealType);
524      }
525 <    if (layout & dslTorque) {
526 <        bytes += sizeof(Vector3d);
525 >    if (layout & dslFunctional) {
526 >      bytes += sizeof(RealType);
527      }
528 +    if (layout & dslFunctionalDerivative) {
529 +      bytes += sizeof(RealType);
530 +    }
531 +    if (layout & dslDipole) {
532 +      bytes += sizeof(Vector3d);
533 +    }
534 +    if (layout & dslQuadrupole) {
535 +      bytes += sizeof(Mat3x3d);
536 +    }
537 +    if (layout & dslElectricField) {
538 +      bytes += sizeof(Vector3d);
539 +    }
540 +    if (layout & dslSkippedCharge) {
541 +      bytes += sizeof(RealType);
542 +    }
543 +    if (layout & dslFlucQPosition) {
544 +      bytes += sizeof(RealType);
545 +    }
546 +    if (layout & dslFlucQVelocity) {
547 +      bytes += sizeof(RealType);
548 +    }
549 +    if (layout & dslFlucQForce) {
550 +      bytes += sizeof(RealType);
551 +    }
552 +
553      return bytes;
554 < }
554 >  }
555  
556   }

Comparing trunk/src/brains/DataStorage.cpp (property svn:keywords):
Revision 331 by tim, Sun Feb 13 21:18:27 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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