1 |
#include <cmath> |
2 |
|
3 |
#include "minimizers/OOPSEMinimizer.hpp" |
4 |
#include "integrators/Integrator.cpp" |
5 |
|
6 |
namespace oopse { |
7 |
|
8 |
OOPSEMinimizer::OOPSEMinimizer(SimInfo* theInfo, MinimizerParameterSet *param) : |
9 |
info(theInfo), paramSet(param), bShake(true), bVerbose(false) { |
10 |
|
11 |
calcDim(); |
12 |
curX = getCoor(); |
13 |
curG.resize(ndim); |
14 |
|
15 |
} |
16 |
|
17 |
OOPSEMinimizer::~OOPSEMinimizer() { |
18 |
delete paramSet; |
19 |
} |
20 |
|
21 |
void OOPSEMinimizer::calcEnergyGradient(std::vector < double > &x, |
22 |
std::vector < double > &grad, double&energy, int&status) { |
23 |
|
24 |
DirectionalAtom *dAtom; |
25 |
int index; |
26 |
double force[3]; |
27 |
double dAtomGrad[6]; |
28 |
|
29 |
int shakeStatus; |
30 |
|
31 |
status = 1; |
32 |
|
33 |
setCoor(x); |
34 |
|
35 |
if (nConstrained && bShake) { |
36 |
shakeStatus = shakeR(); |
37 |
} |
38 |
|
39 |
calcForce(1, 1); |
40 |
|
41 |
if (nConstrained && bShake) { |
42 |
shakeStatus = shakeF(); |
43 |
} |
44 |
|
45 |
x = getCoor(); |
46 |
|
47 |
index = 0; |
48 |
|
49 |
for(int i = 0; i < integrableObjects.size(); i++) { |
50 |
if (integrableObjects[i]->isDirectional()) { |
51 |
integrableObjects[i]->getGrad(dAtomGrad); |
52 |
|
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//gradient is equal to -f |
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|
55 |
grad[index++] = -dAtomGrad[0]; |
56 |
|
57 |
grad[index++] = -dAtomGrad[1]; |
58 |
|
59 |
grad[index++] = -dAtomGrad[2]; |
60 |
|
61 |
grad[index++] = -dAtomGrad[3]; |
62 |
|
63 |
grad[index++] = -dAtomGrad[4]; |
64 |
|
65 |
grad[index++] = -dAtomGrad[5]; |
66 |
} else { |
67 |
integrableObjects[i]->getFrc(force); |
68 |
|
69 |
grad[index++] = -force[0]; |
70 |
|
71 |
grad[index++] = -force[1]; |
72 |
|
73 |
grad[index++] = -force[2]; |
74 |
} |
75 |
} |
76 |
|
77 |
energy = tStats->getPotential(); |
78 |
} |
79 |
|
80 |
void OOPSEMinimizer::setCoor(std::vector<double> &x) { |
81 |
Vector3d position; |
82 |
Vector3d eulerAngle; |
83 |
SimInfo::MoleculeIterator i; |
84 |
Molecule::IntegrableObjectIterator j; |
85 |
Molecule* mol; |
86 |
StuntDouble* integrableObject; |
87 |
int index = 0; |
88 |
|
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for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { |
90 |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
91 |
integrableObject = mol->nextIntegrableObject(j)) { |
92 |
|
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position[0] = x[index++]; |
94 |
|
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position[1] = x[index++]; |
96 |
|
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position[2] = x[index++]; |
98 |
|
99 |
integrableObject->setPos(position); |
100 |
|
101 |
if (integrableObject->isDirectional()) { |
102 |
eulerAngle[0] = x[index++]; |
103 |
|
104 |
eulerAngle[1] = x[index++]; |
105 |
|
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eulerAngle[2] = x[index++]; |
107 |
|
108 |
integrableObject->setEuler(eulerAngle); |
109 |
} |
110 |
} |
111 |
} |
112 |
|
113 |
} |
114 |
|
115 |
std::vector<double> OOPSEMinimizer::getCoor() { |
116 |
Vector3d position; |
117 |
Vector3d eulerAngle; |
118 |
SimInfo::MoleculeIterator i; |
119 |
Molecule::IntegrableObjectIterator j; |
120 |
Molecule* mol; |
121 |
StuntDouble* integrableObject; |
122 |
int index = 0; |
123 |
std::vector<double> x(getDim()); |
124 |
|
125 |
for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { |
126 |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
127 |
integrableObject = mol->nextIntegrableObject(j)) { |
128 |
|
129 |
position = integrableObject->getPos(); |
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x[index++] = position[0]; |
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x[index++] = position[1]; |
132 |
x[index++] = position[2]; |
133 |
|
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if (integrableObject->isDirectional()) { |
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eulerAngle = integrableObject->getEuler(); |
136 |
x[index++] = eulerAngle[0]; |
137 |
x[index++] = eulerAngle[1]; |
138 |
x[index++] = eulerAngle[2]; |
139 |
} |
140 |
} |
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} |
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return x; |
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} |
144 |
|
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|
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/* |
147 |
int OOPSEMinimizer::shakeR() { |
148 |
int i, j; |
149 |
|
150 |
int done; |
151 |
|
152 |
double posA[3], posB[3]; |
153 |
|
154 |
double velA[3], velB[3]; |
155 |
|
156 |
double pab[3]; |
157 |
|
158 |
double rab[3]; |
159 |
|
160 |
int a, b, |
161 |
ax, ay, |
162 |
az, bx, |
163 |
by, bz; |
164 |
|
165 |
double rma, rmb; |
166 |
|
167 |
double dx, dy, |
168 |
dz; |
169 |
|
170 |
double rpab; |
171 |
|
172 |
double rabsq, pabsq, |
173 |
rpabsq; |
174 |
|
175 |
double diffsq; |
176 |
|
177 |
double gab; |
178 |
|
179 |
int iteration; |
180 |
|
181 |
for(i = 0; i < nAtoms; i++) { |
182 |
moving[i] = 0; |
183 |
|
184 |
moved[i] = 1; |
185 |
} |
186 |
|
187 |
iteration = 0; |
188 |
|
189 |
done = 0; |
190 |
|
191 |
while (!done && (iteration < maxIteration)) { |
192 |
done = 1; |
193 |
|
194 |
for(i = 0; i < nConstrained; i++) { |
195 |
a = constrainedA[i]; |
196 |
|
197 |
b = constrainedB[i]; |
198 |
|
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ax = (a * 3) + 0; |
200 |
|
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ay = (a * 3) + 1; |
202 |
|
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az = (a * 3) + 2; |
204 |
|
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bx = (b * 3) + 0; |
206 |
|
207 |
by = (b * 3) + 1; |
208 |
|
209 |
bz = (b * 3) + 2; |
210 |
|
211 |
if (moved[a] || moved[b]) { |
212 |
posA = atoms[a]->getPos(); |
213 |
|
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posB = atoms[b]->getPos(); |
215 |
|
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for(j = 0; j < 3; j++) |
217 |
pab[j] = posA[j] - posB[j]; |
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|
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//periodic boundary condition |
220 |
|
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info->wrapVector(pab); |
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|
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pabsq = pab[0] * pab[0] + pab[1] * pab[1] + pab[2] * pab[2]; |
224 |
|
225 |
rabsq = constrainedDsqr[i]; |
226 |
|
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diffsq = rabsq - pabsq; |
228 |
|
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// the original rattle code from alan tidesley |
230 |
|
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if (fabs(diffsq) > (tol * rabsq * 2)) { |
232 |
rab[0] = oldPos[ax] - oldPos[bx]; |
233 |
|
234 |
rab[1] = oldPos[ay] - oldPos[by]; |
235 |
|
236 |
rab[2] = oldPos[az] - oldPos[bz]; |
237 |
|
238 |
info->wrapVector(rab); |
239 |
|
240 |
rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2]; |
241 |
|
242 |
rpabsq = rpab * rpab; |
243 |
|
244 |
if (rpabsq < (rabsq * -diffsq)) { |
245 |
|
246 |
#ifdef IS_MPI |
247 |
|
248 |
a = atoms[a]->getGlobalIndex(); |
249 |
|
250 |
b = atoms[b]->getGlobalIndex(); |
251 |
|
252 |
#endif //is_mpi |
253 |
|
254 |
//std::cerr << "Waring: constraint failure" << std::endl; |
255 |
|
256 |
gab = sqrt(rabsq / pabsq); |
257 |
|
258 |
rab[0] = (posA[0] - posB[0]) |
259 |
* gab; |
260 |
|
261 |
rab[1] = (posA[1] - posB[1]) |
262 |
* gab; |
263 |
|
264 |
rab[2] = (posA[2] - posB[2]) |
265 |
* gab; |
266 |
|
267 |
info->wrapVector(rab); |
268 |
|
269 |
rpab = |
270 |
rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2]; |
271 |
} |
272 |
|
273 |
//rma = 1.0 / atoms[a]->getMass(); |
274 |
|
275 |
//rmb = 1.0 / atoms[b]->getMass(); |
276 |
|
277 |
rma = 1.0; |
278 |
|
279 |
rmb = 1.0; |
280 |
|
281 |
gab = diffsq / (2.0 * (rma + rmb) * rpab); |
282 |
|
283 |
dx = rab[0]* |
284 |
gab; |
285 |
|
286 |
dy = rab[1]* |
287 |
gab; |
288 |
|
289 |
dz = rab[2]* |
290 |
gab; |
291 |
|
292 |
posA[0] += rma *dx; |
293 |
|
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posA[1] += rma *dy; |
295 |
|
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posA[2] += rma *dz; |
297 |
|
298 |
atoms[a]->setPos(posA); |
299 |
|
300 |
posB[0] -= rmb *dx; |
301 |
|
302 |
posB[1] -= rmb *dy; |
303 |
|
304 |
posB[2] -= rmb *dz; |
305 |
|
306 |
atoms[b]->setPos(posB); |
307 |
|
308 |
moving[a] = 1; |
309 |
|
310 |
moving[b] = 1; |
311 |
|
312 |
done = 0; |
313 |
} |
314 |
} |
315 |
} |
316 |
|
317 |
for(i = 0; i < nAtoms; i++) { |
318 |
moved[i] = moving[i]; |
319 |
|
320 |
moving[i] = 0; |
321 |
} |
322 |
|
323 |
iteration++; |
324 |
} |
325 |
|
326 |
if (!done) { |
327 |
std::cerr << "Waring: can not constraint within maxIteration" |
328 |
<< std::endl; |
329 |
|
330 |
return -1; |
331 |
} else |
332 |
return 1; |
333 |
} |
334 |
|
335 |
//remove constraint force along the bond direction |
336 |
|
337 |
|
338 |
int OOPSEMinimizer::shakeF() { |
339 |
int i, j; |
340 |
|
341 |
int done; |
342 |
|
343 |
double posA[3], posB[3]; |
344 |
|
345 |
double frcA[3], frcB[3]; |
346 |
|
347 |
double rab[3], fpab[3]; |
348 |
|
349 |
int a, b, |
350 |
ax, ay, |
351 |
az, bx, |
352 |
by, bz; |
353 |
|
354 |
double rma, rmb; |
355 |
|
356 |
double rvab; |
357 |
|
358 |
double gab; |
359 |
|
360 |
double rabsq; |
361 |
|
362 |
double rfab; |
363 |
|
364 |
int iteration; |
365 |
|
366 |
for(i = 0; i < nAtoms; i++) { |
367 |
moving[i] = 0; |
368 |
|
369 |
moved[i] = 1; |
370 |
} |
371 |
|
372 |
done = 0; |
373 |
|
374 |
iteration = 0; |
375 |
|
376 |
while (!done && (iteration < maxIteration)) { |
377 |
done = 1; |
378 |
|
379 |
for(i = 0; i < nConstrained; i++) { |
380 |
a = constrainedA[i]; |
381 |
|
382 |
b = constrainedB[i]; |
383 |
|
384 |
ax = (a * 3) + 0; |
385 |
|
386 |
ay = (a * 3) + 1; |
387 |
|
388 |
az = (a * 3) + 2; |
389 |
|
390 |
bx = (b * 3) + 0; |
391 |
|
392 |
by = (b * 3) + 1; |
393 |
|
394 |
bz = (b * 3) + 2; |
395 |
|
396 |
if (moved[a] || moved[b]) { |
397 |
posA = atoms[a]->getPos(); |
398 |
|
399 |
posB = atoms[b]->getPos(); |
400 |
|
401 |
for(j = 0; j < 3; j++) |
402 |
rab[j] = posA[j] - posB[j]; |
403 |
|
404 |
info->wrapVector(rab); |
405 |
|
406 |
atoms[a]->getFrc(frcA); |
407 |
|
408 |
atoms[b]->getFrc(frcB); |
409 |
|
410 |
//rma = 1.0 / atoms[a]->getMass(); |
411 |
|
412 |
//rmb = 1.0 / atoms[b]->getMass(); |
413 |
|
414 |
rma = 1.0; |
415 |
|
416 |
rmb = 1.0; |
417 |
|
418 |
fpab[0] = frcA[0] * rma - frcB[0] * rmb; |
419 |
|
420 |
fpab[1] = frcA[1] * rma - frcB[1] * rmb; |
421 |
|
422 |
fpab[2] = frcA[2] * rma - frcB[2] * rmb; |
423 |
|
424 |
gab = fpab[0] * fpab[0] + fpab[1] * fpab[1] + fpab[2] * fpab[2]; |
425 |
|
426 |
if (gab < 1.0) |
427 |
gab = 1.0; |
428 |
|
429 |
rabsq = rab[0] * rab[0] + rab[1] * rab[1] + rab[2] * rab[2]; |
430 |
|
431 |
rfab = rab[0] * fpab[0] + rab[1] * fpab[1] + rab[2] * fpab[2]; |
432 |
|
433 |
if (fabs(rfab) > sqrt(rabsq*gab) * 0.00001) { |
434 |
gab = -rfab / (rabsq * (rma + rmb)); |
435 |
|
436 |
frcA[0] = rab[0]* |
437 |
gab; |
438 |
|
439 |
frcA[1] = rab[1]* |
440 |
gab; |
441 |
|
442 |
frcA[2] = rab[2]* |
443 |
gab; |
444 |
|
445 |
atoms[a]->addFrc(frcA); |
446 |
|
447 |
frcB[0] = -rab[0]*gab; |
448 |
|
449 |
frcB[1] = -rab[1]*gab; |
450 |
|
451 |
frcB[2] = -rab[2]*gab; |
452 |
|
453 |
atoms[b]->addFrc(frcB); |
454 |
|
455 |
moving[a] = 1; |
456 |
|
457 |
moving[b] = 1; |
458 |
|
459 |
done = 0; |
460 |
} |
461 |
} |
462 |
} |
463 |
|
464 |
for(i = 0; i < nAtoms; i++) { |
465 |
moved[i] = moving[i]; |
466 |
|
467 |
moving[i] = 0; |
468 |
} |
469 |
|
470 |
iteration++; |
471 |
} |
472 |
|
473 |
if (!done) { |
474 |
std::cerr << "Waring: can not constraint within maxIteration" |
475 |
<< std::endl; |
476 |
|
477 |
return -1; |
478 |
} else |
479 |
return 1; |
480 |
} |
481 |
|
482 |
*/ |
483 |
|
484 |
//calculate the value of object function |
485 |
|
486 |
void OOPSEMinimizer::calcF() { |
487 |
calcEnergyGradient(curX, curG, curF, egEvalStatus); |
488 |
} |
489 |
|
490 |
void OOPSEMinimizer::calcF(std::vector < double > &x, double&f, int&status) { |
491 |
std::vector < double > tempG; |
492 |
|
493 |
tempG.resize(x.size()); |
494 |
|
495 |
calcEnergyGradient(x, tempG, f, status); |
496 |
} |
497 |
|
498 |
//calculate the gradient |
499 |
|
500 |
void OOPSEMinimizer::calcG() { |
501 |
calcEnergyGradient(curX, curG, curF, egEvalStatus); |
502 |
} |
503 |
|
504 |
void OOPSEMinimizer::calcG(std::vector<double>& x, std::vector<double>& g, double&f, int&status) { |
505 |
calcEnergyGradient(x, g, f, status); |
506 |
} |
507 |
|
508 |
void OOPSEMinimizer::calcDim() { |
509 |
|
510 |
SimInfo::MoleculeIterator i; |
511 |
Molecule::IntegrableObjectIterator j; |
512 |
Molecule* mol; |
513 |
StuntDouble* integrableObject; |
514 |
int ndim = 0; |
515 |
|
516 |
for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { |
517 |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
518 |
integrableObject = mol->nextIntegrableObject(j)) { |
519 |
|
520 |
ndim += 3; |
521 |
|
522 |
if (integrableObject->isDirectional()) { |
523 |
ndim += 3; |
524 |
} |
525 |
} |
526 |
|
527 |
|
528 |
} |
529 |
|
530 |
void OOPSEMinimizer::setX(std::vector < double > &x) { |
531 |
if (x.size() != ndim) { |
532 |
sprintf(painCave.errMsg, "OOPSEMinimizer Error: dimesion of x and curX does not match\n"); |
533 |
painCave.isFatal = 1; |
534 |
simError(); |
535 |
} |
536 |
|
537 |
curX = x; |
538 |
} |
539 |
|
540 |
void OOPSEMinimizer::setG(std::vector < double > &g) { |
541 |
if (g.size() != ndim) { |
542 |
sprintf(painCave.errMsg, "OOPSEMinimizer Error: dimesion of g and curG does not match\n"); |
543 |
painCave.isFatal = 1; |
544 |
simError(); |
545 |
} |
546 |
|
547 |
curG = g; |
548 |
} |
549 |
|
550 |
void OOPSEMinimizer::writeOut(std::vector < double > &x, double iter) { |
551 |
setX(x); |
552 |
|
553 |
calcG(); |
554 |
|
555 |
dumpOut->writeDump(iter); |
556 |
|
557 |
statOut->writeStat(iter); |
558 |
} |
559 |
|
560 |
void OOPSEMinimizer::printMinimizerInfo() { |
561 |
cout |
562 |
<< "--------------------------------------------------------------------" |
563 |
<< std::endl; |
564 |
|
565 |
cout << minimizerName << std::endl; |
566 |
|
567 |
cout << "minimization parameter set" << std::endl; |
568 |
|
569 |
cout << "function tolerance = " << paramSet->getFTol() << std::endl; |
570 |
|
571 |
cout << "gradient tolerance = " << paramSet->getGTol() << std::endl; |
572 |
|
573 |
cout << "step tolerance = " << paramSet->getFTol() << std::endl; |
574 |
|
575 |
cout << "absolute gradient tolerance = " << std::endl; |
576 |
|
577 |
cout << "max iteration = " << paramSet->getMaxIteration() << std::endl; |
578 |
|
579 |
cout << "max line search iteration = " |
580 |
<< paramSet->getLineSearchMaxIteration() << std::endl; |
581 |
|
582 |
cout << "shake algorithm = " << bShake << std::endl; |
583 |
|
584 |
cout |
585 |
<< "--------------------------------------------------------------------" |
586 |
<< std::endl; |
587 |
} |
588 |
|
589 |
/** |
590 |
|
591 |
* In thoery, we need to find the minimum along the search direction |
592 |
* However, function evaluation is too expensive. |
593 |
* At the very begining of the problem, we check the search direction and make sure |
594 |
* it is a descent direction |
595 |
* we will compare the energy of two end points, |
596 |
* if the right end point has lower energy, we just take it |
597 |
*/ |
598 |
|
599 |
int OOPSEMinimizer::doLineSearch(std::vector<double> &direction, |
600 |
double stepSize) { |
601 |
|
602 |
std::vector<double> xa; |
603 |
std::vector<double> xb; |
604 |
std::vector<double> xc; |
605 |
std::vector<double> ga; |
606 |
std::vector<double> gb; |
607 |
std::vector<double> gc; |
608 |
double fa; |
609 |
double fb; |
610 |
double fc; |
611 |
double a; |
612 |
double b; |
613 |
double c; |
614 |
int status; |
615 |
double initSlope; |
616 |
double slopeA; |
617 |
double slopeB; |
618 |
double slopeC; |
619 |
bool foundLower; |
620 |
int iter; |
621 |
int maxLSIter; |
622 |
double mu; |
623 |
double eta; |
624 |
double ftol; |
625 |
double lsTol; |
626 |
|
627 |
xa.resize(ndim); |
628 |
xb.resize(ndim); |
629 |
xc.resize(ndim); |
630 |
ga.resize(ndim); |
631 |
gb.resize(ndim); |
632 |
gc.resize(ndim); |
633 |
|
634 |
a = 0.0; |
635 |
|
636 |
fa = curF; |
637 |
|
638 |
xa = curX; |
639 |
|
640 |
ga = curG; |
641 |
|
642 |
c = a + stepSize; |
643 |
|
644 |
ftol = paramSet->getFTol(); |
645 |
|
646 |
lsTol = paramSet->getLineSearchTol(); |
647 |
|
648 |
//calculate the derivative at a = 0 |
649 |
|
650 |
slopeA = 0; |
651 |
|
652 |
for(size_t i = 0; i < ndim; i++) { |
653 |
slopeA += curG[i] * direction[i]; |
654 |
} |
655 |
|
656 |
initSlope = slopeA; |
657 |
|
658 |
// if going uphill, use negative gradient as searching direction |
659 |
|
660 |
if (slopeA > 0) { |
661 |
if (bVerbose) { |
662 |
cout |
663 |
<< "LineSearch Warning: initial searching direction is not a descent searching direction, " << " use negative gradient instead. Therefore, finding a smaller vaule of function " << " is guaranteed" |
664 |
<< std::endl; |
665 |
} |
666 |
|
667 |
for(size_t i = 0; i < ndim; i++) { |
668 |
direction[i] = -curG[i]; |
669 |
} |
670 |
|
671 |
for(size_t i = 0; i < ndim; i++) { |
672 |
slopeA += curG[i] * direction[i]; |
673 |
} |
674 |
|
675 |
initSlope = slopeA; |
676 |
} |
677 |
|
678 |
// Take a trial step |
679 |
|
680 |
for(size_t i = 0; i < ndim; i++) { |
681 |
xc[i] = curX[i] + direction[i]* c; |
682 |
} |
683 |
|
684 |
calcG(xc, gc, fc, status); |
685 |
|
686 |
if (status < 0) { |
687 |
if (bVerbose) |
688 |
std::cerr << "Function Evaluation Error" << std::endl; |
689 |
} |
690 |
|
691 |
//calculate the derivative at c |
692 |
|
693 |
slopeC = 0; |
694 |
|
695 |
for(size_t i = 0; i < ndim; i++) { |
696 |
slopeC += gc[i] * direction[i]; |
697 |
} |
698 |
// found a lower point |
699 |
|
700 |
if (fc < fa) { |
701 |
curX = xc; |
702 |
|
703 |
curG = gc; |
704 |
|
705 |
curF = fc; |
706 |
|
707 |
return LS_SUCCEED; |
708 |
} else { |
709 |
if (slopeC > 0) |
710 |
stepSize *= 0.618034; |
711 |
} |
712 |
|
713 |
maxLSIter = paramSet->getLineSearchMaxIteration(); |
714 |
|
715 |
iter = 0; |
716 |
|
717 |
do { |
718 |
|
719 |
// Select a new trial point. |
720 |
|
721 |
// If the derivatives at points a & c have different sign we use cubic interpolate |
722 |
|
723 |
//if (slopeC > 0){ |
724 |
|
725 |
eta = 3 * (fa - fc) / (c - a) + slopeA + slopeC; |
726 |
|
727 |
mu = sqrt(eta * eta - slopeA * slopeC); |
728 |
|
729 |
b = a + (c - a) |
730 |
* (1 - (slopeC + mu - eta) / (slopeC - slopeA + 2 * mu)); |
731 |
|
732 |
if (b < lsTol) { |
733 |
if (bVerbose) |
734 |
cout << "stepSize is less than line search tolerance" |
735 |
<< std::endl; |
736 |
|
737 |
break; |
738 |
} |
739 |
|
740 |
//} |
741 |
|
742 |
// Take a trial step to this new point - new coords in xb |
743 |
|
744 |
for(size_t i = 0; i < ndim; i++) { |
745 |
xb[i] = curX[i] + direction[i]* b; |
746 |
} |
747 |
|
748 |
//function evaluation |
749 |
|
750 |
calcG(xb, gb, fb, status); |
751 |
|
752 |
if (status < 0) { |
753 |
if (bVerbose) |
754 |
std::cerr << "Function Evaluation Error" << std::endl; |
755 |
} |
756 |
|
757 |
//calculate the derivative at c |
758 |
|
759 |
slopeB = 0; |
760 |
|
761 |
for(size_t i = 0; i < ndim; i++) { |
762 |
slopeB += gb[i] * direction[i]; |
763 |
} |
764 |
|
765 |
//Amijo Rule to stop the line search |
766 |
|
767 |
if (fb <= curF + initSlope * ftol * b) { |
768 |
curF = fb; |
769 |
|
770 |
curX = xb; |
771 |
|
772 |
curG = gb; |
773 |
|
774 |
return LS_SUCCEED; |
775 |
} |
776 |
|
777 |
if (slopeB < 0 && fb < fa) { |
778 |
|
779 |
//replace a by b |
780 |
|
781 |
fa = fb; |
782 |
|
783 |
a = b; |
784 |
|
785 |
slopeA = slopeB; |
786 |
|
787 |
// swap coord a/b |
788 |
|
789 |
std::swap(xa, xb); |
790 |
|
791 |
std::swap(ga, gb); |
792 |
} else { |
793 |
|
794 |
//replace c by b |
795 |
|
796 |
fc = fb; |
797 |
|
798 |
c = b; |
799 |
|
800 |
slopeC = slopeB; |
801 |
|
802 |
// swap coord b/c |
803 |
|
804 |
std::swap(gb, gc); |
805 |
|
806 |
std::swap(xb, xc); |
807 |
} |
808 |
|
809 |
iter++; |
810 |
} while ((fb > fa || fb > fc) && (iter < maxLSIter)); |
811 |
|
812 |
if (fb < curF || iter >= maxLSIter) { |
813 |
|
814 |
//could not find a lower value, we might just go uphill. |
815 |
|
816 |
return LS_ERROR; |
817 |
} |
818 |
|
819 |
//select the end point |
820 |
|
821 |
if (fa <= fc) { |
822 |
curX = xa; |
823 |
|
824 |
curG = ga; |
825 |
|
826 |
curF = fa; |
827 |
} else { |
828 |
curX = xc; |
829 |
|
830 |
curG = gc; |
831 |
|
832 |
curF = fc; |
833 |
} |
834 |
|
835 |
return LS_SUCCEED; |
836 |
} |
837 |
|
838 |
void OOPSEMinimizer::minimize() { |
839 |
int convgStatus; |
840 |
|
841 |
int stepStatus; |
842 |
|
843 |
int maxIter; |
844 |
|
845 |
int writeFrq; |
846 |
|
847 |
int nextWriteIter; |
848 |
|
849 |
if (bVerbose) |
850 |
printMinimizerInfo(); |
851 |
|
852 |
dumpOut = new DumpWriter(info); |
853 |
|
854 |
statOut = new StatWriter(info); |
855 |
|
856 |
init(); |
857 |
|
858 |
writeFrq = paramSet->getWriteFrq(); |
859 |
|
860 |
nextWriteIter = writeFrq; |
861 |
|
862 |
maxIter = paramSet->getMaxIteration(); |
863 |
|
864 |
for(curIter = 1; curIter <= maxIter; curIter++) { |
865 |
stepStatus = step(); |
866 |
|
867 |
if (nConstrained && bShake) |
868 |
preMove(); |
869 |
|
870 |
if (stepStatus < 0) { |
871 |
saveResult(); |
872 |
|
873 |
minStatus = MIN_LSERROR; |
874 |
|
875 |
std::cerr |
876 |
<< "OOPSEMinimizer Error: line search error, please try a small stepsize" |
877 |
<< std::endl; |
878 |
|
879 |
return; |
880 |
} |
881 |
|
882 |
if (curIter == nextWriteIter) { |
883 |
nextWriteIter += writeFrq; |
884 |
|
885 |
writeOut(curX, curIter); |
886 |
} |
887 |
|
888 |
convgStatus = checkConvg(); |
889 |
|
890 |
if (convgStatus > 0) { |
891 |
saveResult(); |
892 |
|
893 |
minStatus = MIN_CONVERGE; |
894 |
|
895 |
return; |
896 |
} |
897 |
|
898 |
prepareStep(); |
899 |
} |
900 |
|
901 |
if (bVerbose) { |
902 |
cout << "OOPSEMinimizer Warning: " << minimizerName |
903 |
<< " algorithm did not converge within " << maxIter << " iteration" |
904 |
<< std::endl; |
905 |
} |
906 |
|
907 |
minStatus = MIN_MAXITER; |
908 |
|
909 |
saveResult(); |
910 |
} |
911 |
|
912 |
} |