| version 1.1233 | version 1.1234 |
|---|
| |
| { | { |
| settle_initialized = 0; | settle_initialized = 0; |
| | |
| | doAtomUpdate = true; |
| rattleListValid = false; | rattleListValid = false; |
| | |
| exchange_msg = 0; | exchange_msg = 0; |
| |
| atom.swap(al); | atom.swap(al); |
| settle_initialized = 0; | settle_initialized = 0; |
| | |
| | doAtomUpdate = true; |
| rattleListValid = false; | rattleListValid = false; |
| | |
| exchange_msg = 0; | exchange_msg = 0; |
| |
| atom.swap(al); | atom.swap(al); |
| numAtoms = atom.size(); | numAtoms = atom.size(); |
| | |
| | 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) |
| |
| } | } |
| } | } |
| | |
| // Invalidate rattle -lists | |
| if (doMigration) rattleListValid = false; | |
| | |
| #if defined(NAMD_CUDA) || defined(NAMD_MIC) | #if defined(NAMD_CUDA) || defined(NAMD_MIC) |
| if ( doMigration ) { | if ( doMigration ) { |
| int n = numAtoms; | int n = numAtoms; |
| |
| #endif | #endif |
| doMigration = doMigration || ! patchMapRead; | doMigration = doMigration || ! patchMapRead; |
| | |
| | doMigration = doMigration || doAtomUpdate; |
| | doAtomUpdate = false; |
| | |
| | // Invalidate rattle -lists |
| | if (doMigration) rattleListValid = false; |
| | |
| // Workaround for oversize groups | // Workaround for oversize groups |
| doGroupSizeCheck(); | doGroupSizeCheck(); |
| | |