--- trunk/src/applications/dump2Xyz/Dump2XYZ.cpp 2006/05/22 15:30:42 967 +++ trunk/src/applications/dump2Xyz/Dump2XYZ.cpp 2006/05/23 18:46:11 968 @@ -152,10 +152,10 @@ int main(int argc, char* argv[]){ //create wrapping visitor - if(args_info.periodicBox_flag){ - WrappingVisitor* wrappingVisitor = new WrappingVisitor(info); - compositeVisitor->addVisitor(wrappingVisitor, 400); - } + //if(args_info.periodicBox_flag){ + // WrappingVisitor* wrappingVisitor = new WrappingVisitor(info); + // compositeVisitor->addVisitor(wrappingVisitor, 400); + //} //create replicate visitor if(args_info.repeatX_given > 0 || args_info.repeatY_given > 0 ||args_info.repeatY_given > 0){ @@ -202,10 +202,29 @@ int main(int argc, char* argv[]){ Molecule* mol; StuntDouble* integrableObject; RigidBody* rb; + Vector3d molCom; + Vector3d newMolCom; + Vector3d displacement; + Mat3x3d hmat; + Snapshot* currentSnapshot; for (int i = 0; i < nframes; i += args_info.frame_arg){ dumpReader->readFrame(i); - + + //wrapping the molecule + if(args_info.periodicBox_flag) { + currentSnapshot = info->getSnapshotManager()->getCurrentSnapshot(); + for (mol = info->beginMolecule(miter); mol != NULL; mol = info->nextMolecule(miter)) { + molCom = mol->getCom(); + newMolCom = molCom; + currentSnapshot->wrapVector(newMolCom); + displacement = newMolCom - molCom; + for (integrableObject = mol->beginIntegrableObject(iiter); integrableObject != NULL; + integrableObject = mol->nextIntegrableObject(iiter)) { + integrableObject->setPos(integrableObject->getPos() + displacement); + } + } + } //update atoms of rigidbody for (mol = info->beginMolecule(miter); mol != NULL; mol = info->nextMolecule(miter)) {