| 56 |
|
#include "brains/SimCreator.hpp" |
| 57 |
|
#include "brains/SimSnapshotManager.hpp" |
| 58 |
|
#include "io/DumpReader.hpp" |
| 59 |
< |
#include "UseTheForce/ForceFieldFactory.hpp" |
| 59 |
> |
#include "brains/ForceField.hpp" |
| 60 |
|
#include "utils/simError.h" |
| 61 |
|
#include "utils/StringUtils.hpp" |
| 62 |
|
#include "math/SeqRandNumGen.hpp" |
| 371 |
|
metaDataBlockStart + 1); |
| 372 |
|
|
| 373 |
|
//create the force field |
| 374 |
< |
ForceField * ff = ForceFieldFactory::getInstance()->createForceField(simParams->getForceField()); |
| 374 |
> |
ForceField * ff = new ForceField(simParams->getForceField()); |
| 375 |
|
|
| 376 |
|
if (ff == NULL) { |
| 377 |
|
sprintf(painCave.errMsg, |
| 426 |
|
|
| 427 |
|
int storageLayout = computeStorageLayout(info); |
| 428 |
|
|
| 429 |
– |
cerr << "computed Storage Layout = " << storageLayout << "\n"; |
| 430 |
– |
|
| 429 |
|
//allocate memory for DataStorage(circular reference, need to |
| 430 |
|
//break it) |
| 431 |
|
info->setSnapshotManager(new SimSnapshotManager(info, storageLayout)); |
| 667 |
|
|
| 668 |
|
int SimCreator::computeStorageLayout(SimInfo* info) { |
| 669 |
|
|
| 670 |
+ |
Globals* simParams = info->getSimParams(); |
| 671 |
|
int nRigidBodies = info->getNGlobalRigidBodies(); |
| 672 |
|
set<AtomType*> atomTypes = info->getSimulatedAtomTypes(); |
| 673 |
|
set<AtomType*>::iterator i; |
| 742 |
|
} |
| 743 |
|
if (storageLayout & DataStorage::dslForce) { |
| 744 |
|
storageLayout |= DataStorage::dslFlucQForce; |
| 745 |
+ |
} |
| 746 |
+ |
} |
| 747 |
+ |
|
| 748 |
+ |
// if the user has asked for them, make sure we've got the memory for the |
| 749 |
+ |
// objects defined. |
| 750 |
+ |
|
| 751 |
+ |
if (simParams->getOutputParticlePotential()) { |
| 752 |
+ |
storageLayout |= DataStorage::dslParticlePot; |
| 753 |
+ |
} |
| 754 |
+ |
|
| 755 |
+ |
if (simParams->havePrintHeatFlux()) { |
| 756 |
+ |
if (simParams->getPrintHeatFlux()) { |
| 757 |
+ |
storageLayout |= DataStorage::dslParticlePot; |
| 758 |
|
} |
| 759 |
|
} |
| 760 |
+ |
|
| 761 |
+ |
if (simParams->getOutputElectricField()) { |
| 762 |
+ |
storageLayout |= DataStorage::dslElectricField; |
| 763 |
+ |
} |
| 764 |
+ |
if (simParams->getOutputFluctuatingCharges()) { |
| 765 |
+ |
storageLayout |= DataStorage::dslFlucQPosition; |
| 766 |
+ |
storageLayout |= DataStorage::dslFlucQVelocity; |
| 767 |
+ |
storageLayout |= DataStorage::dslFlucQForce; |
| 768 |
+ |
} |
| 769 |
+ |
|
| 770 |
|
return storageLayout; |
| 771 |
|
} |
| 772 |
|
|
