| 544 |
|
} |
| 545 |
|
} |
| 546 |
|
|
| 547 |
+ |
//fill molMembershipArray |
| 548 |
+ |
//molMembershipArray is filled by SimCreator |
| 549 |
+ |
std::vector<int> molMembershipArray(nGlobalAtoms_); |
| 550 |
+ |
for (int i = 0; i < nGlobalAtoms_; i++) { |
| 551 |
+ |
molMembershipArray.push_back(globalMolMembership_[i] + 1); |
| 552 |
+ |
} |
| 553 |
+ |
|
| 554 |
|
//setup fortran simulation |
| 555 |
|
//gloalExcludes and molMembershipArray should go away (They are never used) |
| 556 |
|
//why the hell fortran need to know molecule? |
| 633 |
|
|
| 634 |
|
|
| 635 |
|
} |
| 636 |
+ |
|
| 637 |
+ |
#endif |
| 638 |
+ |
|
| 639 |
+ |
double SimInfo::calcMaxCutoffRadius() { |
| 640 |
+ |
|
| 641 |
+ |
|
| 642 |
+ |
std::vector<AtomType*> atomTypes; |
| 643 |
+ |
std::vector<AtomType*>::iterator i; |
| 644 |
+ |
std::vector<double> cutoffRadius; |
| 645 |
|
|
| 646 |
+ |
//get the unique atom types |
| 647 |
+ |
atomTypes = getUniqueAtomTypes(); |
| 648 |
+ |
|
| 649 |
+ |
//query the max cutoff radius among these atom types |
| 650 |
+ |
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
| 651 |
+ |
cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i)); |
| 652 |
+ |
} |
| 653 |
+ |
|
| 654 |
+ |
double maxCutoffRadius = std::max_element(cutoffRadius.begin(), cutoffRadius.end()); |
| 655 |
+ |
#ifdef IS_MPI |
| 656 |
+ |
//pick the max cutoff radius among the processors |
| 657 |
|
#endif |
| 658 |
|
|
| 659 |
+ |
return maxCutoffRadius; |
| 660 |
+ |
} |
| 661 |
+ |
|
| 662 |
|
void SimInfo::addProperty(GenericData* genData) { |
| 663 |
|
properties_.addProperty(genData); |
| 664 |
|
} |
