| version 1.1235 | version 1.1236 |
|---|
| |
| numAtoms = atom.size(); | numAtoms = atom.size(); |
| lattice = checkpoint_lattice; | lattice = checkpoint_lattice; |
| | |
| | doAtomUpdate = true; |
| | rattleListValid = false; |
| | |
| if ( ! numNeighbors ) atomMapper->registerIDsFullAtom(atom.begin(),atom.end()); | if ( ! numNeighbors ) atomMapper->registerIDsFullAtom(atom.begin(),atom.end()); |
| | |
| // DMK - Atom Separation (water vs. non-water) | // DMK - Atom Separation (water vs. non-water) |
| |
| numAtoms = msg->numAtoms; | numAtoms = msg->numAtoms; |
| atom.resize(numAtoms); | atom.resize(numAtoms); |
| memcpy(atom.begin(),msg->atoms,numAtoms*sizeof(FullAtom)); | memcpy(atom.begin(),msg->atoms,numAtoms*sizeof(FullAtom)); |
| | doAtomUpdate = true; |
| | rattleListValid = false; |
| if ( ! numNeighbors ) atomMapper->registerIDsFullAtom(atom.begin(),atom.end()); | if ( ! numNeighbors ) atomMapper->registerIDsFullAtom(atom.begin(),atom.end()); |
| } | } |
| if ( checkpoint_task == SCRIPT_CHECKPOINT_LOAD ) { | if ( checkpoint_task == SCRIPT_CHECKPOINT_LOAD ) { |
| |
| memcpy(atom.begin(),msg->atoms,numAtoms*sizeof(FullAtom)); | memcpy(atom.begin(),msg->atoms,numAtoms*sizeof(FullAtom)); |
| delete msg; | delete msg; |
| CkpvAccess(_qd)->process(); | CkpvAccess(_qd)->process(); |
| | doAtomUpdate = true; |
| | rattleListValid = false; |
| if ( ! numNeighbors ) atomMapper->registerIDsFullAtom(atom.begin(),atom.end()); | if ( ! numNeighbors ) atomMapper->registerIDsFullAtom(atom.begin(),atom.end()); |
| } | } |
| | |