89 |
|
} |
90 |
|
strcpy( checkPointMsg, |
91 |
|
"File \"idealCrystal.in\" opened successfully for reading." ); |
92 |
< |
MPIcheckPoint(); |
92 |
> |
errorCheckPoint(); |
93 |
|
#endif |
94 |
|
|
95 |
|
return; |
107 |
|
} |
108 |
|
strcpy( checkPointMsg, |
109 |
|
"File idealCrystal.in (and .zang0 if present) closed successfully." ); |
110 |
< |
MPIcheckPoint(); |
110 |
> |
errorCheckPoint(); |
111 |
|
#endif |
112 |
|
|
113 |
|
return; |
543 |
|
} |
544 |
|
|
545 |
|
strcpy( checkPointMsg, "zAngle file opened successfully for reading." ); |
546 |
< |
MPIcheckPoint(); |
546 |
> |
errorCheckPoint(); |
547 |
|
#endif |
548 |
|
|
549 |
|
#ifndef IS_MPI |
671 |
|
for (integrableObject = mol->beginIntegrableObject(ii); |
672 |
|
integrableObject != NULL; |
673 |
|
integrableObject = mol->nextIntegrableObject(ii)){ |
674 |
< |
intObjIndex = integrableObject->getGlobalIndex(); |
674 |
> |
intObjIndex = integrableObject->getGlobalIntegrableObjectIndex(); |
675 |
|
integrableObject->setZangle(tempZangs[intObjIndex]); |
676 |
|
} |
677 |
|
|
719 |
|
for (integrableObject = mol->beginIntegrableObject(ii); |
720 |
|
integrableObject != NULL; |
721 |
|
integrableObject = mol->nextIntegrableObject(ii)){ |
722 |
< |
intObjIndexTransfer = integrableObject->getGlobalIndex(); |
722 |
> |
intObjIndexTransfer = integrableObject->getGlobalIntegrableObjectIndex(); |
723 |
|
// send the global index of the integrableObject |
724 |
|
MPI_Send(&intObjIndexTransfer, 1, MPI_INT, 0, |
725 |
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
741 |
|
StuntDouble* integrableObject; |
742 |
|
SimInfo::MoleculeIterator mi; |
743 |
|
Molecule::IntegrableObjectIterator ii; |
744 |
< |
|
744 |
> |
|
745 |
|
#ifndef IS_MPI |
746 |
|
// set all zAngles to 0.0 |
747 |
|
for (mol = info_->beginMolecule(mi); mol != NULL; |