| version 1.36 | version 1.37 |
|---|
| |
| void atomUpdate(); | void atomUpdate(); |
| int noWork(); | int noWork(); |
| void doWork(); | void doWork(); |
| | void doQMWork() ; |
| void ungridForces(); | void ungridForces(); |
| void setMgr(ComputePmeMgr *mgr) { myMgr = mgr; } | void setMgr(ComputePmeMgr *mgr) { myMgr = mgr; } |
| | |
| |
| int offload; | int offload; |
| BigReal alchElecLambdaStart; | BigReal alchElecLambdaStart; |
| | |
| | Bool qmForcesOn; |
| | |
| PmeRealSpace *myRealSpace[PME_MAX_EVALS]; | PmeRealSpace *myRealSpace[PME_MAX_EVALS]; |
| int numLocalAtoms; | int numLocalAtoms; |
| PmeParticle *localData; | PmeParticle *localData; |
| |
| | |
| int atomsChanged; | int atomsChanged; |
| | |
| | // Local array constructed at each time step with QM charges for |
| | Real *qmLocalCharges ; |
| | // Local array with indices of QM atoms |
| | int *qmLoclIndx ; |
| | int numLocalQMAtoms; |
| | |
| }; | }; |
| | |
| | ResizeArray<ComputePme*>& getComputes(ComputePmeMgr *mgr) ; |
| | |
| #endif | #endif |
| | |