| 63 |
|
useReactionField = 0; |
| 64 |
|
useGB = 0; |
| 65 |
|
useEAM = 0; |
| 66 |
+ |
useMolecularCutoffs = 0; |
| 67 |
|
|
| 68 |
|
excludes = Exclude::Instance(); |
| 69 |
|
|
| 323 |
|
int SimInfo::getNDF(){ |
| 324 |
|
int ndf_local; |
| 325 |
|
|
| 326 |
+ |
ndf_local = 0; |
| 327 |
+ |
|
| 328 |
|
for(int i = 0; i < integrableObjects.size(); i++){ |
| 329 |
|
ndf_local += 3; |
| 330 |
< |
if (integrableObjects[i]->isDirectional()) |
| 331 |
< |
ndf_local += 3; |
| 330 |
> |
if (integrableObjects[i]->isDirectional()) { |
| 331 |
> |
if (integrableObjects[i]->isLinear()) |
| 332 |
> |
ndf_local += 2; |
| 333 |
> |
else |
| 334 |
> |
ndf_local += 3; |
| 335 |
> |
} |
| 336 |
|
} |
| 337 |
|
|
| 338 |
|
// n_constraints is local, so subtract them on each processor: |
| 357 |
|
int ndfRaw_local; |
| 358 |
|
|
| 359 |
|
// Raw degrees of freedom that we have to set |
| 360 |
+ |
ndfRaw_local = 0; |
| 361 |
|
|
| 362 |
|
for(int i = 0; i < integrableObjects.size(); i++){ |
| 363 |
|
ndfRaw_local += 3; |
| 364 |
< |
if (integrableObjects[i]->isDirectional()) |
| 365 |
< |
ndfRaw_local += 3; |
| 364 |
> |
if (integrableObjects[i]->isDirectional()) { |
| 365 |
> |
if (integrableObjects[i]->isLinear()) |
| 366 |
> |
ndfRaw_local += 2; |
| 367 |
> |
else |
| 368 |
> |
ndfRaw_local += 3; |
| 369 |
> |
} |
| 370 |
|
} |
| 371 |
|
|
| 372 |
|
#ifdef IS_MPI |
| 437 |
|
//fInfo.SIM_uses_RF = 0; |
| 438 |
|
fInfo.SIM_uses_GB = useGB; |
| 439 |
|
fInfo.SIM_uses_EAM = useEAM; |
| 440 |
+ |
fInfo.SIM_uses_molecular_cutoffs = useMolecularCutoffs; |
| 441 |
|
|
| 442 |
|
n_exclude = excludes->getSize(); |
| 443 |
|
excl = excludes->getFortranArray(); |
| 512 |
|
"\tCurrent Value of LJrcut = %G at time %G\n " |
| 513 |
|
"\tThis is larger than half of at least one of the\n" |
| 514 |
|
"\tperiodic box vectors. Right now, the Box matrix is:\n" |
| 515 |
< |
"\n, %G" |
| 515 |
> |
"\n" |
| 516 |
|
"\t[ %G %G %G ]\n" |
| 517 |
|
"\t[ %G %G %G ]\n" |
| 518 |
|
"\t[ %G %G %G ]\n", |
| 519 |
< |
rCut, currentTime, maxCutoff, |
| 519 |
> |
rCut, currentTime, |
| 520 |
|
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
| 521 |
|
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
| 522 |
|
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
| 591 |
|
return NULL; |
| 592 |
|
} |
| 593 |
|
|
| 581 |
– |
vector<GenericData*> SimInfo::getProperties(){ |
| 582 |
– |
|
| 583 |
– |
vector<GenericData*> result; |
| 584 |
– |
map<string, GenericData*>::iterator i; |
| 585 |
– |
|
| 586 |
– |
for(i = properties.begin(); i != properties.end(); i++) |
| 587 |
– |
result.push_back((*i).second); |
| 588 |
– |
|
| 589 |
– |
return result; |
| 590 |
– |
} |
