AtomsCompute Class Reference
Inheritance diagram for AtomsCompute:
Public Member Functions | |
| AtomsCompute (CkMigrateMessage *m) | |
| AtomsCompute (int, int, int, int, int, int, int, double, Atom *, AtomNHC *, int nChareAtoms, UberCollection thisInstance) | |
| void | init () |
| = Bead root is the 0th element. More... | |
| ~AtomsCompute () | |
| Destructor. More... | |
| void | integrateAtoms () |
| Integrate atoms. More... | |
| void | accept_PIMD_x (double _x, double _y, double _z, int atomI) |
| void | accept_PIMD_Fu (double _fxu, double _fyu, double _fzu, int atomI) |
| = is broadcast to us | |
| void | accept_PIMD_Fu_and_u (double _fxu, double _fyu, double _fzu, double _xu, double _yu, double _zu, int atomI) |
| = is broadcast to us | |
| void | accept_PIMD_CM (AtomXYZMsg *m) |
| void | accept_PIMD_u (double _ux, double _uy, double _uz, int atomI) |
| = done during initialization in 1st iteration | |
| void | acceptNewTemperature (double temp) |
| void | recvContribute (CkReductionMsg *) |
| recvContribute Every Array member is sent all the forces at present. More... | |
| void | recvContributeForces (CkReductionMsg *) |
| recvContributeForces Every Array member has all the forces at present. More... | |
| void | atomsDone (CkReductionMsg *) |
| void | send_PIMD_u () |
| void | send_PIMD_Fx () |
| void | send_PIMD_Fx_and_x () |
| void | send_PIMD_x () |
| = done during initialization in 1st iteration | |
| void | sendAtoms (double, double, double, double, int, int, int) |
| This thing is sending its updated atoms to all elements. More... | |
| void | acceptAtoms (AtomMsg *) |
| Take packed message of a chunk of the atoms with updated positions. More... | |
| void | outputAtmEnergy () |
| = Atom energy output | |
| void | bcastAtomsToAtomCache () |
| For dynamics we have to update all the caches with the new coordinates. More... | |
| void | startRealSpaceForces () |
| trigger force computation based on real forces available in each processor's chare then contribute to global group reduction of all atom forces (within this bead) -> recvContribute More... | |
| void | releaseGSP () |
| void | handleForces () |
| void | zeroforces () |
| void | zeronhc () |
| void | copySlowToFast () |
| void | copyFastToSlow () |
| void | initPIMD () |
| void | switchPIMDBeadForceMass (int mybead, int natmStr, int natmEnd, double *pot) |
| void | unswitchPIMDMass (int mybead, int natmStr, int natmEnd) |
Public Attributes | |
| const UberCollection | thisInstance |
| int | natm |
| int | natm_nl |
| int | len_nhc |
| int | iextended_on |
| int | cp_min_opt |
| int | cp_wave_opt |
| int * | iteration |
| int | isokin_opt |
| int | countAtm |
| int | nAtomsPerChare |
| int | nChareAtoms |
| int | nAtmMsgRecv |
| int | PIBeadIndex |
| int | TemperIndex |
| int | numPIMDBeads |
| unsigned int | handleForcesCount |
| double | kT |
| double | pot_ewd_rs |
| double | potPerdCorr |
| double | potPIMDChain |
| double | vself |
| double | vbgr |
| double | eKinetic |
| double | eKineticNhc |
| double | potNhc |
| double ** | px |
| double * | ftot |
| double | tau |
| double | beta |
| double | omega2PIMD |
| double * | massPIMDScal |
| CkReductionMsg * | contribMsg [2] |
| Atom * | atoms |
| AtomNHC * | atomsNHC |
| FastAtoms | fastAtoms |
| PIMD_CM | PIMD_CM_Atoms |
| CProxySection_AtomsCompute | proxyHeadBeads |
| CProxySection_AtomsCompute | proxyAllBeads |
| bool | atomsCMrecv |
| bool | atomsPIMDXrecv |
| bool | amBeadRoot |
| bool | amZerothBead |
| int | acceptCountfu |
| int | acceptCountX |
| int | acceptCountu |
| int | ktemps |
| FILE * | temperScreenFile |
Detailed Description
Definition at line 39 of file AtomsCompute.h.
The documentation for this class was generated from the following files:
