# | Line 35 | Line 35 | |
---|---|---|
35 | * | |
36 | * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). | |
37 | * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). | |
38 | < | * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 | > | * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 | * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). | |
40 | * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). | |
41 | */ | |
# | Line 68 | Line 68 | namespace OpenMD { | |
68 | namespace OpenMD { | |
69 | ||
70 | void RestReader::scanFile(){ | |
71 | < | int lineNo = 0; |
71 | > | |
72 | std::streampos prevPos; | |
73 | std::streampos currPos; | |
74 | ||
# | Line 82 | Line 82 | namespace OpenMD { | |
82 | prevPos = currPos; | |
83 | ||
84 | bool foundOpenSnapshotTag = false; | |
85 | < | |
85 | > | int lineNo = 0; |
86 | while(!foundOpenSnapshotTag && inFile_->getline(buffer, bufferSize)) { | |
87 | ++lineNo; | |
88 | ||
# | Line 368 | Line 368 | namespace OpenMD { | |
368 | ||
369 | // is this io restrained? | |
370 | GenericData* data = sd->getPropertyByName("Restraint"); | |
371 | – | ObjectRestraint* oRest; |
371 | ||
372 | if (data != NULL) { | |
373 | // make sure we can reinterpret the generic data as restraint data: | |
# | Line 376 | Line 375 | namespace OpenMD { | |
375 | if (restData != NULL) { | |
376 | // make sure we can reinterpet the restraint data as a pointer to | |
377 | // an ObjectRestraint: | |
378 | < | oRest = dynamic_cast<ObjectRestraint*>(restData->getData()); |
378 | > | ObjectRestraint* oRest = dynamic_cast<ObjectRestraint*>(restData->getData()); |
379 | if (oRest != NULL) { | |
380 | if (sd->isDirectional()) { | |
381 | oRest->setReferenceStructure(pos, q.toRotationMatrix3()); |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |