| 256 |
|
int metaDataBlockStart = -1; |
| 257 |
|
int metaDataBlockEnd = -1; |
| 258 |
|
int i; |
| 259 |
< |
int mdOffset; |
| 259 |
> |
streamoff mdOffset; |
| 260 |
|
int mdFileVersion; |
| 261 |
|
|
| 262 |
|
#ifdef IS_MPI |
| 721 |
|
storageLayout |= DataStorage::dslTorque; |
| 722 |
|
} |
| 723 |
|
} |
| 724 |
– |
if (hasMultipoles) { |
| 725 |
– |
storageLayout |= DataStorage::dslElectroFrame; |
| 726 |
– |
} |
| 724 |
|
if (hasFixedCharge || hasFluctuatingCharge) { |
| 725 |
|
storageLayout |= DataStorage::dslSkippedCharge; |
| 726 |
|
} |
| 758 |
|
if (simParams->getOutputElectricField()) { |
| 759 |
|
storageLayout |= DataStorage::dslElectricField; |
| 760 |
|
} |
| 761 |
+ |
|
| 762 |
|
if (simParams->getOutputFluctuatingCharges()) { |
| 763 |
|
storageLayout |= DataStorage::dslFlucQPosition; |
| 764 |
|
storageLayout |= DataStorage::dslFlucQVelocity; |
| 903 |
|
for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
| 904 |
|
int myGlobalIndex = mol->getGlobalIndex(); |
| 905 |
|
int globalIO = startingIOIndexForMol[myGlobalIndex]; |
| 906 |
< |
for (StuntDouble* integrableObject = mol->beginIntegrableObject(ioi); integrableObject != NULL; |
| 907 |
< |
integrableObject = mol->nextIntegrableObject(ioi)) { |
| 908 |
< |
integrableObject->setGlobalIntegrableObjectIndex(globalIO); |
| 909 |
< |
IOIndexToIntegrableObject[globalIO] = integrableObject; |
| 906 |
> |
for (StuntDouble* sd = mol->beginIntegrableObject(ioi); sd != NULL; |
| 907 |
> |
sd = mol->nextIntegrableObject(ioi)) { |
| 908 |
> |
sd->setGlobalIntegrableObjectIndex(globalIO); |
| 909 |
> |
IOIndexToIntegrableObject[globalIO] = sd; |
| 910 |
|
globalIO++; |
| 911 |
|
} |
| 912 |
|
} |
