1 |
#include "Integrator.hpp" |
2 |
#include "simError.h" |
3 |
#include <cmath> |
4 |
template<typename T> ZConstraint<T>::ZConstraint(SimInfo* theInfo, ForceFields* the_ff) |
5 |
: T(theInfo, the_ff), fz(NULL), |
6 |
indexOfZConsMols(NULL) |
7 |
{ |
8 |
|
9 |
//get properties from SimInfo |
10 |
GenericData* data; |
11 |
IndexData* index; |
12 |
DoubleData* sampleTime; |
13 |
StringData* filename; |
14 |
|
15 |
//retrieve index of z-constraint molecules |
16 |
data = info->getProperty("zconsindex"); |
17 |
if(!data) { |
18 |
|
19 |
sprintf( painCave.errMsg, |
20 |
"ZConstraint error: If you use an ZConstraint\n" |
21 |
" , you must set index of z-constraint molecules.\n"); |
22 |
painCave.isFatal = 1; |
23 |
simError(); |
24 |
} |
25 |
else{ |
26 |
index = dynamic_cast<IndexData*>(data); |
27 |
|
28 |
if(!index){ |
29 |
|
30 |
sprintf( painCave.errMsg, |
31 |
"ZConstraint error: Can not get property from SimInfo\n"); |
32 |
painCave.isFatal = 1; |
33 |
simError(); |
34 |
|
35 |
} |
36 |
else{ |
37 |
|
38 |
indexOfAllZConsMols = index->getIndexData(); |
39 |
|
40 |
//the maximum value of index is the last one(we sorted the index data in SimSetup.cpp) |
41 |
int maxIndex; |
42 |
int minIndex; |
43 |
int totalNumMol; |
44 |
|
45 |
minIndex = indexOfAllZConsMols[0]; |
46 |
if(minIndex < 0){ |
47 |
sprintf( painCave.errMsg, |
48 |
"ZConstraint error: index is out of range\n"); |
49 |
painCave.isFatal = 1; |
50 |
simError(); |
51 |
} |
52 |
|
53 |
maxIndex = indexOfAllZConsMols[indexOfAllZConsMols.size() - 1]; |
54 |
|
55 |
#ifndef IS_MPI |
56 |
totalNumMol = nMols; |
57 |
#else |
58 |
totalNumMol = mpiSim->getTotNmol(); |
59 |
#endif |
60 |
|
61 |
if(maxIndex > totalNumMol - 1){ |
62 |
sprintf( painCave.errMsg, |
63 |
"ZConstraint error: index is out of range\n"); |
64 |
painCave.isFatal = 1; |
65 |
simError(); |
66 |
|
67 |
} |
68 |
|
69 |
} |
70 |
|
71 |
} |
72 |
|
73 |
//retrieve sample time of z-contraint |
74 |
data = info->getProperty("zconstime"); |
75 |
|
76 |
if(!data) { |
77 |
|
78 |
sprintf( painCave.errMsg, |
79 |
"ZConstraint error: If you use an ZConstraint\n" |
80 |
" , you must set sample time.\n"); |
81 |
painCave.isFatal = 1; |
82 |
simError(); |
83 |
} |
84 |
else{ |
85 |
|
86 |
sampleTime = dynamic_cast<DoubleData*>(data); |
87 |
|
88 |
if(!sampleTime){ |
89 |
|
90 |
sprintf( painCave.errMsg, |
91 |
"ZConstraint error: Can not get property from SimInfo\n"); |
92 |
painCave.isFatal = 1; |
93 |
simError(); |
94 |
|
95 |
} |
96 |
else{ |
97 |
this->zconsTime = sampleTime->getData(); |
98 |
} |
99 |
|
100 |
} |
101 |
|
102 |
|
103 |
//retrieve output filename of z force |
104 |
data = info->getProperty("zconsfilename"); |
105 |
if(!data) { |
106 |
|
107 |
|
108 |
sprintf( painCave.errMsg, |
109 |
"ZConstraint error: If you use an ZConstraint\n" |
110 |
" , you must set output filename of z-force.\n"); |
111 |
painCave.isFatal = 1; |
112 |
simError(); |
113 |
|
114 |
} |
115 |
else{ |
116 |
|
117 |
filename = dynamic_cast<StringData*>(data); |
118 |
|
119 |
if(!filename){ |
120 |
|
121 |
sprintf( painCave.errMsg, |
122 |
"ZConstraint error: Can not get property from SimInfo\n"); |
123 |
painCave.isFatal = 1; |
124 |
simError(); |
125 |
|
126 |
} |
127 |
else{ |
128 |
this->zconsOutput = filename->getData(); |
129 |
} |
130 |
|
131 |
|
132 |
} |
133 |
|
134 |
#ifdef IS_MPI |
135 |
update(); |
136 |
#else |
137 |
int searchResult; |
138 |
double COM[3]; |
139 |
|
140 |
for(int i = 0; i < nMols; i++){ |
141 |
|
142 |
searchResult = isZConstraintMol(&molecules[i]); |
143 |
|
144 |
if(searchResult > -1){ |
145 |
|
146 |
zconsMols.push_back(&molecules[i]); |
147 |
massOfZConsMols.push_back(molecules[i].getTotalMass()); |
148 |
|
149 |
molecules[i].getCOM(COM); |
150 |
} |
151 |
else |
152 |
{ |
153 |
|
154 |
unconsMols.push_back(&molecules[i]); |
155 |
massOfUnconsMols.push_back(molecules[i].getTotalMass()); |
156 |
|
157 |
} |
158 |
} |
159 |
|
160 |
fz = new double[zconsMols.size()]; |
161 |
indexOfZConsMols = new int [zconsMols.size()]; |
162 |
|
163 |
if(!fz || !indexOfZConsMols){ |
164 |
sprintf( painCave.errMsg, |
165 |
"Memory allocation failure in class Zconstraint\n"); |
166 |
painCave.isFatal = 1; |
167 |
simError(); |
168 |
} |
169 |
|
170 |
for(int i = 0; i < zconsMols.size(); i++) |
171 |
indexOfZConsMols[i] = zconsMols[i]->getGlobalIndex(); |
172 |
|
173 |
#endif |
174 |
|
175 |
//get total number of unconstrained atoms |
176 |
int nUnconsAtoms_local; |
177 |
nUnconsAtoms_local = 0; |
178 |
for(int i = 0; i < unconsMols.size(); i++) |
179 |
nUnconsAtoms_local += unconsMols[i]->getNAtoms(); |
180 |
|
181 |
#ifndef IS_MPI |
182 |
totNumOfUnconsAtoms = nUnconsAtoms_local; |
183 |
#else |
184 |
MPI_Allreduce(&nUnconsAtoms_local, &totNumOfUnconsAtoms, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
185 |
#endif |
186 |
|
187 |
|
188 |
|
189 |
fzOut = new ZConsWriter(zconsOutput.c_str()); |
190 |
|
191 |
if(!fzOut){ |
192 |
sprintf( painCave.errMsg, |
193 |
"Memory allocation failure in class Zconstraint\n"); |
194 |
painCave.isFatal = 1; |
195 |
simError(); |
196 |
} |
197 |
|
198 |
} |
199 |
|
200 |
template<typename T> ZConstraint<T>::~ZConstraint() |
201 |
{ |
202 |
if(fz) |
203 |
delete[] fz; |
204 |
|
205 |
if(indexOfZConsMols) |
206 |
delete[] indexOfZConsMols; |
207 |
|
208 |
if(fzOut) |
209 |
delete fzOut; |
210 |
} |
211 |
|
212 |
#ifdef IS_MPI |
213 |
template<typename T> void ZConstraint<T>::update() |
214 |
{ |
215 |
double COM[3]; |
216 |
int index; |
217 |
|
218 |
zconsMols.clear(); |
219 |
massOfZConsMols.clear(); |
220 |
|
221 |
unconsMols.clear(); |
222 |
massOfUnconsMols.clear(); |
223 |
|
224 |
|
225 |
//creat zconsMol and unconsMol lists |
226 |
for(int i = 0; i < nMols; i++){ |
227 |
|
228 |
index = isZConstraintMol(&molecules[i]); |
229 |
|
230 |
if(index > -1){ |
231 |
|
232 |
zconsMols.push_back(&molecules[i]); |
233 |
massOfZConsMols.push_back(molecules[i].getTotalMass()); |
234 |
|
235 |
molecules[i].getCOM(COM); |
236 |
} |
237 |
else |
238 |
{ |
239 |
|
240 |
unconsMols.push_back(&molecules[i]); |
241 |
massOfUnconsMols.push_back(molecules[i].getTotalMass()); |
242 |
|
243 |
} |
244 |
} |
245 |
|
246 |
//The reason to declare fz and indexOfZconsMols as pointer to array is |
247 |
// that we want to make the MPI communication simple |
248 |
if(fz) |
249 |
delete[] fz; |
250 |
|
251 |
if(indexOfZConsMols) |
252 |
delete[] indexOfZConsMols; |
253 |
|
254 |
if (zconsMols.size() > 0){ |
255 |
fz = new double[zconsMols.size()]; |
256 |
indexOfZConsMols = new int[zconsMols.size()]; |
257 |
|
258 |
if(!fz || !indexOfZConsMols){ |
259 |
sprintf( painCave.errMsg, |
260 |
"Memory allocation failure in class Zconstraint\n"); |
261 |
painCave.isFatal = 1; |
262 |
simError(); |
263 |
} |
264 |
|
265 |
for(int i = 0; i < zconsMols.size(); i++){ |
266 |
indexOfZConsMols[i] = zconsMols[i]->getGlobalIndex(); |
267 |
} |
268 |
|
269 |
} |
270 |
else{ |
271 |
fz = NULL; |
272 |
indexOfZConsMols = NULL; |
273 |
} |
274 |
|
275 |
} |
276 |
|
277 |
#endif |
278 |
|
279 |
/** Function Name: isZConstraintMol |
280 |
** Parameter |
281 |
** Molecule* mol |
282 |
** Return value: |
283 |
** -1, if the molecule is not z-constraint molecule, |
284 |
** other non-negative values, its index in indexOfAllZConsMols vector |
285 |
*/ |
286 |
|
287 |
template<typename T> int ZConstraint<T>::isZConstraintMol(Molecule* mol) |
288 |
{ |
289 |
int index; |
290 |
int low; |
291 |
int high; |
292 |
int mid; |
293 |
|
294 |
index = mol->getGlobalIndex(); |
295 |
|
296 |
low = 0; |
297 |
high = indexOfAllZConsMols.size() - 1; |
298 |
|
299 |
//Binary Search (we have sorted the array) |
300 |
while(low <= high){ |
301 |
mid = (low + high) /2; |
302 |
if (indexOfAllZConsMols[mid] == index) |
303 |
return mid; |
304 |
else if (indexOfAllZConsMols[mid] > index ) |
305 |
high = mid -1; |
306 |
else |
307 |
low = mid + 1; |
308 |
} |
309 |
|
310 |
return -1; |
311 |
} |
312 |
|
313 |
/** |
314 |
* Description: |
315 |
* Reset the z coordinates |
316 |
*/ |
317 |
template<typename T> void ZConstraint<T>::integrate(){ |
318 |
|
319 |
//zero out the velocities of center of mass of unconstrained molecules |
320 |
//and the velocities of center of mass of every single z-constrained molecueles |
321 |
zeroOutVel(); |
322 |
|
323 |
T::integrate(); |
324 |
|
325 |
} |
326 |
|
327 |
|
328 |
/** |
329 |
* |
330 |
* |
331 |
* |
332 |
* |
333 |
*/ |
334 |
|
335 |
|
336 |
template<typename T> void ZConstraint<T>::calcForce(int calcPot, int calcStress){ |
337 |
|
338 |
T::calcForce(calcPot, calcStress); |
339 |
|
340 |
if (checkZConsState()) |
341 |
zeroOutVel(); |
342 |
|
343 |
//do zconstraint force; |
344 |
if (haveFixedZMols()) |
345 |
this->doZconstraintForce(); |
346 |
|
347 |
//use harmonical poteintial to move the molecules to the specified positions |
348 |
if (haveMovingZMols()) |
349 |
//this->doHarmonic(); |
350 |
|
351 |
fzOut->writeFZ(info->getTime(), zconsMols.size(),indexOfZConsMols, fz); |
352 |
|
353 |
} |
354 |
|
355 |
template<typename T> double ZConstraint<T>::calcZSys() |
356 |
{ |
357 |
//calculate reference z coordinate for z-constraint molecules |
358 |
double totalMass_local; |
359 |
double totalMass; |
360 |
double totalMZ_local; |
361 |
double totalMZ; |
362 |
double massOfUncons_local; |
363 |
double massOfCurMol; |
364 |
double COM[3]; |
365 |
|
366 |
totalMass_local = 0; |
367 |
totalMass = 0; |
368 |
totalMZ_local = 0; |
369 |
totalMZ = 0; |
370 |
massOfUncons_local = 0; |
371 |
|
372 |
|
373 |
for(int i = 0; i < nMols; i++){ |
374 |
massOfCurMol = molecules[i].getTotalMass(); |
375 |
molecules[i].getCOM(COM); |
376 |
|
377 |
totalMass_local += massOfCurMol; |
378 |
totalMZ_local += massOfCurMol * COM[whichDirection]; |
379 |
|
380 |
if(isZConstraintMol(&molecules[i]) == -1){ |
381 |
|
382 |
massOfUncons_local += massOfCurMol; |
383 |
} |
384 |
|
385 |
} |
386 |
|
387 |
|
388 |
#ifdef IS_MPI |
389 |
MPI_Allreduce(&totalMass_local, &totalMass, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
390 |
MPI_Allreduce(&totalMZ_local, &totalMZ, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
391 |
MPI_Allreduce(&massOfUncons_local, &totalMassOfUncons, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
392 |
#else |
393 |
totalMass = totalMass_local; |
394 |
totalMZ = totalMZ_local; |
395 |
totalMassOfUncons = massOfUncons_local; |
396 |
#endif |
397 |
|
398 |
double zsys; |
399 |
zsys = totalMZ / totalMass; |
400 |
|
401 |
return zsys; |
402 |
} |
403 |
|
404 |
/** |
405 |
* |
406 |
*/ |
407 |
template<typename T> void ZConstraint<T>::thermalize( void ){ |
408 |
|
409 |
T::thermalize(); |
410 |
zeroOutVel(); |
411 |
} |
412 |
|
413 |
/** |
414 |
* |
415 |
* |
416 |
* |
417 |
*/ |
418 |
|
419 |
template<typename T> void ZConstraint<T>::zeroOutVel(){ |
420 |
|
421 |
Atom** fixedZAtoms; |
422 |
double COMvel[3]; |
423 |
double vel[3]; |
424 |
|
425 |
//zero out the velocities of center of mass of fixed z-constrained molecules |
426 |
|
427 |
for(int i = 0; i < zconsMols.size(); i++){ |
428 |
|
429 |
if (states[i] == zcsFixed){ |
430 |
|
431 |
zconsMols[i]->getCOMvel(COMvel); |
432 |
fixedZAtoms = zconsMols[i]->getMyAtoms(); |
433 |
|
434 |
for(int j =0; j < zconsMols[i]->getNAtoms(); j++){ |
435 |
fixedZAtoms[j]->getVel(vel); |
436 |
vel[whichDirection] -= COMvel[whichDirection]; |
437 |
fixedZAtoms[j]->setVel(vel); |
438 |
} |
439 |
|
440 |
} |
441 |
|
442 |
} |
443 |
|
444 |
// calculate the vz of center of mass of unconstrained molecules and moving z-constrained molecules |
445 |
double MVzOfMovingMols_local; |
446 |
double MVzOfMovingMols; |
447 |
double totalMassOfMovingZMols_local; |
448 |
double totalMassOfMovingZMols; |
449 |
|
450 |
MVzOfMovingMols_local = 0; |
451 |
totalMassOfMovingZMols_local = 0; |
452 |
|
453 |
for(int i =0; i < unconsMols.size(); i++){ |
454 |
unconsMols[i]->getCOMvel(COMvel); |
455 |
MVzOfMovingMols_local += massOfUnconsMols[i] * COMvel[whichDirection]; |
456 |
} |
457 |
|
458 |
for(int i = 0; i < zconsMols[i]->getNAtoms(); i++){ |
459 |
|
460 |
if (states[i] == zcsMoving){ |
461 |
zconsMols[i]->getCOMvel(COMvel); |
462 |
MVzOfMovingMols_local += massOfZConsMols[i] * COMvel[whichDirection]; |
463 |
totalMassOfMovingZMols_local += massOfZConsMols[i]; |
464 |
} |
465 |
|
466 |
} |
467 |
|
468 |
#ifndef IS_MPI |
469 |
MVzOfMovingMols = MVzOfMovingMols_local; |
470 |
totalMassOfMovingZMols = totalMassOfMovingZMols_local; |
471 |
#else |
472 |
MPI_Allreduce(&MVzOfMovingMols_local, &MVzOfMovingMols, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
473 |
MPI_Allreduce(&totalMassOfMovingZMols_local, &totalMassOfMovingZMols, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
474 |
#endif |
475 |
|
476 |
double vzOfMovingMols; |
477 |
vzOfMovingMols = MVzOfMovingMols / (totalMassOfUncons + totalMassOfMovingZMols); |
478 |
|
479 |
//modify the velocites of unconstrained molecules |
480 |
Atom** unconsAtoms; |
481 |
for(int i = 0; i < unconsMols.size(); i++){ |
482 |
|
483 |
unconsAtoms = unconsMols[i]->getMyAtoms(); |
484 |
for(int j = 0; j < unconsMols[i]->getNAtoms();j++){ |
485 |
unconsAtoms[j]->getVel(vel); |
486 |
vel[whichDirection] -= vzOfMovingMols; |
487 |
unconsAtoms[j]->setVel(vel); |
488 |
} |
489 |
|
490 |
} |
491 |
|
492 |
//modify the velocities of moving z-constrained molecuels |
493 |
Atom** movingZAtoms; |
494 |
for(int i = 0; i < zconsMols[i]->getNAtoms(); i++){ |
495 |
|
496 |
if (states[i] ==zcsMoving){ |
497 |
|
498 |
movingZAtoms = zconsMols[i]->getMyAtoms(); |
499 |
for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){ |
500 |
movingZAtoms[j]->getVel(vel); |
501 |
vel[whichDirection] -= vzOfMovingMols; |
502 |
movingZAtoms[j]->setVel(vel); |
503 |
} |
504 |
|
505 |
} |
506 |
|
507 |
} |
508 |
|
509 |
} |
510 |
|
511 |
template<typename T> void ZConstraint<T>::doZconstraintForce(){ |
512 |
|
513 |
Atom** zconsAtoms; |
514 |
double totalFZ; |
515 |
double totalFZ_local; |
516 |
double COMvel[3]; |
517 |
double COM[3]; |
518 |
double force[3]; |
519 |
double zsys; |
520 |
|
521 |
int nMovingZMols_local; |
522 |
int nMovingZMols; |
523 |
|
524 |
//constrain the molecules which do not reach the specified positions |
525 |
|
526 |
zsys = calcZSys(); |
527 |
cout <<"current time: " << info->getTime() <<"\tcenter of mass at z: " << zsys << endl; |
528 |
|
529 |
//Zero Out the force of z-contrained molecules |
530 |
totalFZ_local = 0; |
531 |
|
532 |
//calculate the total z-contrained force of fixed z-contrained molecules |
533 |
for(int i = 0; i < zconsMols.size(); i++){ |
534 |
|
535 |
if (states[i] == zcsFixed){ |
536 |
|
537 |
zconsMols[i]->getCOM(COM); |
538 |
zconsAtoms = zconsMols[i]->getMyAtoms(); |
539 |
|
540 |
fz[i] = 0; |
541 |
for(int j =0; j < zconsMols[i]->getNAtoms(); j++) { |
542 |
zconsAtoms[j]->getFrc(force); |
543 |
fz[i] += force[whichDirection]; |
544 |
} |
545 |
totalFZ_local += fz[i]; |
546 |
|
547 |
cout << "index: " << indexOfZConsMols[i] <<"\tcurrent zpos: " << COM[whichDirection] << endl; |
548 |
|
549 |
} |
550 |
|
551 |
} |
552 |
|
553 |
//calculate the number of atoms of moving z-constrained molecules |
554 |
nMovingZMols_local = 0; |
555 |
for(int i = 0; zconsMols.size(); i++){ |
556 |
if(states[i] == zcsMoving) |
557 |
nMovingZMols_local += massOfZConsMols[i]; |
558 |
} |
559 |
#ifdef IS_MPI |
560 |
MPI_Allreduce(&totalFZ_local, &totalFZ, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
561 |
MPI_Allreduce(&nMovingZMols_local, &nMovingZMols, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
562 |
#else |
563 |
totalFZ = totalFZ_local; |
564 |
nMovingZMols = nMovingZMols_local; |
565 |
#endif |
566 |
|
567 |
force[0]= 0; |
568 |
force[1]= 0; |
569 |
force[2]= 0; |
570 |
force[whichDirection] = totalFZ / (totNumOfUnconsAtoms + nMovingZMols); |
571 |
|
572 |
//modify the velocites of unconstrained molecules |
573 |
for(int i = 0; i < unconsMols.size(); i++){ |
574 |
|
575 |
Atom** unconsAtoms = unconsMols[i]->getMyAtoms(); |
576 |
|
577 |
for(int j = 0; j < unconsMols[i]->getNAtoms(); j++) |
578 |
unconsAtoms[j]->addFrc(force); |
579 |
|
580 |
} |
581 |
|
582 |
//modify the velocities of moving z-constrained molecules |
583 |
for(int i = 0; i < zconsMols.size(); i++) { |
584 |
if (states[i] == zcsMoving){ |
585 |
|
586 |
Atom** movingZAtoms = zconsMols[i]->getMyAtoms(); |
587 |
|
588 |
for(int j = 0; j < zconsMols[i]->getNAtoms(); j++) |
589 |
movingZAtoms[j]->addFrc(force); |
590 |
} |
591 |
} |
592 |
|
593 |
// apply negative to fixed z-constrained molecues; |
594 |
force[0]= 0; |
595 |
force[1]= 0; |
596 |
force[2]= 0; |
597 |
|
598 |
for(int i = 0; i < zconsMols.size(); i++){ |
599 |
|
600 |
if (states[i] == zcsFixed){ |
601 |
|
602 |
int nAtomOfCurZConsMol = zconsMols[i]->getNAtoms(); |
603 |
zconsAtoms = zconsMols[i]->getMyAtoms(); |
604 |
|
605 |
for(int j =0; j < nAtomOfCurZConsMol; j++) { |
606 |
force[whichDirection] = -fz[i]/ nAtomOfCurZConsMol; |
607 |
zconsAtoms[j]->addFrc(force); |
608 |
} |
609 |
|
610 |
} |
611 |
|
612 |
} |
613 |
|
614 |
} |
615 |
|
616 |
template<typename T> bool ZConstraint<T>::checkZConsState(){ |
617 |
double COM[3]; |
618 |
double diff; |
619 |
|
620 |
bool changed; |
621 |
|
622 |
changed = false; |
623 |
|
624 |
for(int i =0; i < zconsMols.size(); i++){ |
625 |
|
626 |
zconsMols[i]->getCOM(COM); |
627 |
diff = fabs(COM[whichDirection] - ZPos[i]); |
628 |
if ( diff <= ztol && states[i] == zcsMoving){ |
629 |
states[i] = zcsFixed; |
630 |
changed = true; |
631 |
} |
632 |
else if ( diff > ztol && states[i] == zcsFixed){ |
633 |
states[i] = zcsMoving; |
634 |
changed = true; |
635 |
} |
636 |
|
637 |
} |
638 |
|
639 |
return changed; |
640 |
} |
641 |
|
642 |
template<typename T> bool ZConstraint<T>::haveFixedZMols(){ |
643 |
for(int i = 0; i < zconsMols.size(); i++) |
644 |
if (states[i] == zcsFixed) |
645 |
return true; |
646 |
|
647 |
return false; |
648 |
} |
649 |
|
650 |
|
651 |
/** |
652 |
* |
653 |
*/ |
654 |
template<typename T> bool ZConstraint<T>::haveMovingZMols(){ |
655 |
for(int i = 0; i < zconsMols.size(); i++) |
656 |
if (states[i] == zcsMoving) |
657 |
return true; |
658 |
|
659 |
return false; |
660 |
|
661 |
} |