| 258 |
|
int i; |
| 259 |
|
streamoff mdOffset; |
| 260 |
|
int mdFileVersion; |
| 261 |
+ |
|
| 262 |
|
|
| 263 |
|
#ifdef IS_MPI |
| 264 |
|
const int masterNode = 0; |
| 265 |
|
if (worldRank == masterNode) { |
| 266 |
|
#endif |
| 267 |
|
|
| 268 |
< |
std::ifstream mdFile_(mdFileName.c_str()); |
| 268 |
> |
std::ifstream mdFile_; |
| 269 |
> |
mdFile_.open(mdFileName.c_str(), ifstream::in | ifstream::binary); |
| 270 |
|
|
| 271 |
|
if (mdFile_.fail()) { |
| 272 |
|
sprintf(painCave.errMsg, |
| 675 |
|
set<AtomType*>::iterator i; |
| 676 |
|
bool hasDirectionalAtoms = false; |
| 677 |
|
bool hasFixedCharge = false; |
| 678 |
< |
bool hasMultipoles = false; |
| 678 |
> |
bool hasDipoles = false; |
| 679 |
> |
bool hasQuadrupoles = false; |
| 680 |
|
bool hasPolarizable = false; |
| 681 |
|
bool hasFluctuatingCharge = false; |
| 682 |
|
bool hasMetallic = false; |
| 698 |
|
if (da.isDirectional()){ |
| 699 |
|
hasDirectionalAtoms = true; |
| 700 |
|
} |
| 701 |
< |
if (ma.isMultipole()){ |
| 702 |
< |
hasMultipoles = true; |
| 701 |
> |
if (ma.isDipole()){ |
| 702 |
> |
hasDipoles = true; |
| 703 |
|
} |
| 704 |
+ |
if (ma.isQuadrupole()){ |
| 705 |
+ |
hasQuadrupoles = true; |
| 706 |
+ |
} |
| 707 |
|
if (ea.isEAM() || sca.isSuttonChen()){ |
| 708 |
|
hasMetallic = true; |
| 709 |
|
} |
| 727 |
|
storageLayout |= DataStorage::dslTorque; |
| 728 |
|
} |
| 729 |
|
} |
| 730 |
+ |
if (hasDipoles) { |
| 731 |
+ |
storageLayout |= DataStorage::dslDipole; |
| 732 |
+ |
} |
| 733 |
+ |
if (hasQuadrupoles) { |
| 734 |
+ |
storageLayout |= DataStorage::dslQuadrupole; |
| 735 |
+ |
} |
| 736 |
|
if (hasFixedCharge || hasFluctuatingCharge) { |
| 737 |
|
storageLayout |= DataStorage::dslSkippedCharge; |
| 738 |
|
} |
