NAMD
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Public Member Functions | |
ComputeMsmSerialMgr () | |
~ComputeMsmSerialMgr () | |
void | setCompute (ComputeMsmSerial *c) |
void | recvCoord (MsmSerialCoordMsg *) |
void | recvForce (MsmSerialForceMsg *) |
Definition at line 54 of file ComputeMsmSerial.C.
ComputeMsmSerialMgr::ComputeMsmSerialMgr | ( | ) |
Definition at line 81 of file ComputeMsmSerial.C.
ComputeMsmSerialMgr::~ComputeMsmSerialMgr | ( | ) |
void ComputeMsmSerialMgr::recvCoord | ( | MsmSerialCoordMsg * | msg | ) |
Definition at line 308 of file ComputeMsmSerial.C.
References Lattice::a(), Lattice::a_p(), Lattice::a_r(), Lattice::b(), Lattice::b_p(), Lattice::b_r(), Lattice::c(), Lattice::c_p(), Lattice::c_r(), ComputeMsmSerialAtom::charge, MsmSerialCoordMsg::coord, COULOMB, MsmSerialForceMsg::energy, MsmSerialForceMsg::force, ComputeMsmSerialAtom::id, MsmSerialCoordMsg::lattice, Node::molecule, NAMD_die(), NL_msm_compute_force(), NL_MSM_COMPUTE_LONG_RANGE, NL_msm_configure(), NL_msm_create(), NL_MSM_PERIODIC_ALL, NL_MSM_PERIODIC_VEC1, NL_MSM_PERIODIC_VEC2, NL_MSM_PERIODIC_VEC3, NL_msm_setup(), MsmSerialCoordMsg::numAtoms, Molecule::numAtoms, PatchMap::Object(), Node::Object(), Lattice::origin(), ComputeMsmSerialAtom::position, rescale_nonperiodic_cell(), Node::simParameters, simParams, MsmSerialCoordMsg::sourceNode, split(), MsmSerialForceMsg::virial, Vector::x, Vector::y, and Vector::z.
void ComputeMsmSerialMgr::recvForce | ( | MsmSerialForceMsg * | msg | ) |
Definition at line 461 of file ComputeMsmSerial.C.
References ComputeMsmSerial::saveResults().
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inline |
Definition at line 59 of file ComputeMsmSerial.C.