NAMD
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Public Member Functions | |
AtomCoordArray & | coordArray () |
ForceArray & | forceArray () |
PatchData (ComputeMsmMgr *pmgr, int pid) | |
void | init (int natoms) |
void | anterpolation () |
void | sendCharge () |
void | addPotential (const Grid< Float > &epart) |
void | interpolation () |
void | anterpolationC1Hermite () |
void | sendChargeC1Hermite () |
void | addPotentialC1Hermite (const Grid< C1Vector > &epart) |
void | interpolationC1Hermite () |
Public Attributes | |
ComputeMsmMgr * | mgr |
Map * | map |
PatchDiagram * | pd |
AtomCoordArray | coord |
ForceArray | force |
Grid< Float > | qh |
Grid< Float > | eh |
Grid< Float > | subgrid |
Grid< C1Vector > | qh_c1hermite |
Grid< C1Vector > | eh_c1hermite |
Grid< C1Vector > | subgrid_c1hermite |
BigReal | energy |
int | cntRecvs |
int | patchID |
int | sequence |
Definition at line 1738 of file ComputeMsm.C.
msm::PatchData::PatchData | ( | ComputeMsmMgr * | pmgr, |
int | pid | ||
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Definition at line 6227 of file ComputeMsm.C.
References ComputeMsmMgr::approx, msm::Map::bsx, msm::Map::bsy, msm::Map::bsz, ComputeMsmMgr::C1HERMITE, eh, eh_c1hermite, msm::Grid< T >::init(), map, ComputeMsmMgr::mapData(), mgr, msm::PatchDiagram::nrange, patchID, msm::Map::patchList, pd, qh, qh_c1hermite, msm::Grid< T >::resize(), subgrid, and subgrid_c1hermite.
Definition at line 6402 of file ComputeMsm.C.
References cntRecvs, MsmTimer::COMM, eh, interpolation(), mgr, msm::PatchDiagram::numRecvs, and pd.
Definition at line 6678 of file ComputeMsm.C.
References cntRecvs, MsmTimer::COMM, eh_c1hermite, interpolationC1Hermite(), mgr, msm::PatchDiagram::numRecvs, and pd.
void msm::PatchData::anterpolation | ( | ) |
Definition at line 6265 of file ComputeMsm.C.
References MsmTimer::ANTERP, ComputeMsmMgr::approx, msm::Array< T >::buffer(), coord, msm::Grid< T >::data(), msm::IndexRange::ia(), msm::IndexRange::ib(), msm::IndexRange::ja(), msm::IndexRange::jb(), msm::IndexRange::ka(), msm::IndexRange::kb(), ComputeMsmMgr::lattice, msm::Array< T >::len(), ComputeMsmMgr::MAX_POLY_DEGREE, mgr, NAMD_die(), msm::IndexRange::ni(), msm::IndexRange::nj(), patchID, ComputeMsmMgr::PolyDegree, qh, ComputeMsmMgr::s_edge, Lattice::scale(), sendCharge(), ComputeMsmMgr::sglower, ComputeMsmMgr::shx_1, ComputeMsmMgr::shy_1, ComputeMsmMgr::shz_1, ComputeMsmMgr::stencil_1d(), Vector::x, Vector::y, and Vector::z.
void msm::PatchData::anterpolationC1Hermite | ( | ) |
Definition at line 6543 of file ComputeMsm.C.
References MsmTimer::ANTERP, msm::Array< T >::buffer(), coord, D000, D001, D010, D011, D100, D101, D110, D111, msm::Grid< T >::data(), ComputeMsmMgr::hxlen, ComputeMsmMgr::hylen, ComputeMsmMgr::hzlen, msm::IndexRange::ia(), msm::IndexRange::ib(), msm::IndexRange::ja(), msm::IndexRange::jb(), msm::IndexRange::ka(), msm::IndexRange::kb(), ComputeMsmMgr::lattice, msm::Array< T >::len(), mgr, NAMD_die(), msm::IndexRange::ni(), msm::IndexRange::nj(), patchID, qh_c1hermite, Lattice::scale(), sendChargeC1Hermite(), ComputeMsmMgr::sglower, ComputeMsmMgr::shx_1, ComputeMsmMgr::shy_1, ComputeMsmMgr::shz_1, ComputeMsmMgr::stencil_1d_c1hermite(), C1Vector::velem, Vector::x, Vector::y, and Vector::z.
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inline |
Definition at line 1757 of file ComputeMsm.C.
void msm::PatchData::init | ( | int | natoms | ) |
Definition at line 6248 of file ComputeMsm.C.
References ComputeMsmMgr::approx, ComputeMsmMgr::C1HERMITE, cntRecvs, coord, eh, eh_c1hermite, energy, force, mgr, qh, qh_c1hermite, msm::Grid< T >::reset(), and msm::Array< T >::resize().
Referenced by ComputeMsm::doWork().
void msm::PatchData::interpolation | ( | ) |
Definition at line 6417 of file ComputeMsm.C.
References ComputeMsmMgr::approx, msm::Array< T >::buffer(), coord, ComputeMsmMgr::d_stencil_1d(), msm::Grid< T >::data(), ComputeMsmMgr::doneCompute(), eh, energy, force, ComputeMsmMgr::gzero, ComputeMsmMgr::hxlen_1, ComputeMsmMgr::hylen_1, ComputeMsmMgr::hzlen_1, msm::IndexRange::ia(), msm::IndexRange::ib(), MsmTimer::INTERP, msm::IndexRange::ja(), msm::IndexRange::jb(), msm::IndexRange::ka(), msm::IndexRange::kb(), ComputeMsmMgr::lattice, msm::Array< T >::len(), ComputeMsmMgr::MAX_POLY_DEGREE, mgr, NAMD_die(), msm::IndexRange::ni(), msm::IndexRange::nj(), patchID, ComputeMsmMgr::PolyDegree, ComputeMsmMgr::s_edge, Lattice::scale(), ComputeMsmMgr::sglower, ComputeMsmMgr::shx_1, ComputeMsmMgr::shy_1, ComputeMsmMgr::shz_1, ComputeMsmMgr::srx_x, ComputeMsmMgr::srx_y, ComputeMsmMgr::srx_z, ComputeMsmMgr::sry_x, ComputeMsmMgr::sry_y, ComputeMsmMgr::sry_z, ComputeMsmMgr::srz_x, ComputeMsmMgr::srz_y, ComputeMsmMgr::srz_z, Vector::x, Vector::y, and Vector::z.
Referenced by addPotential().
void msm::PatchData::interpolationC1Hermite | ( | ) |
Definition at line 6693 of file ComputeMsm.C.
References msm::Array< T >::buffer(), coord, D000, D001, D010, D011, D100, D101, D110, D111, ComputeMsmMgr::d_stencil_1d_c1hermite(), msm::Grid< T >::data(), ComputeMsmMgr::doneCompute(), eh_c1hermite, energy, force, ComputeMsmMgr::gzero, ComputeMsmMgr::hxlen, ComputeMsmMgr::hxlen_1, ComputeMsmMgr::hylen, ComputeMsmMgr::hylen_1, ComputeMsmMgr::hzlen, ComputeMsmMgr::hzlen_1, msm::IndexRange::ia(), msm::IndexRange::ib(), MsmTimer::INTERP, msm::IndexRange::ja(), msm::IndexRange::jb(), msm::IndexRange::ka(), msm::IndexRange::kb(), ComputeMsmMgr::lattice, msm::Array< T >::len(), mgr, NAMD_die(), msm::IndexRange::ni(), msm::IndexRange::nj(), patchID, Lattice::scale(), ComputeMsmMgr::sglower, ComputeMsmMgr::shx_1, ComputeMsmMgr::shy_1, ComputeMsmMgr::shz_1, ComputeMsmMgr::srx_x, ComputeMsmMgr::srx_y, ComputeMsmMgr::srx_z, ComputeMsmMgr::sry_x, ComputeMsmMgr::sry_y, ComputeMsmMgr::sry_z, ComputeMsmMgr::srz_x, ComputeMsmMgr::srz_y, ComputeMsmMgr::srz_z, C1Vector::velem, Vector::x, Vector::y, and Vector::z.
Referenced by addPotentialC1Hermite().
void msm::PatchData::sendCharge | ( | ) |
Definition at line 6367 of file ComputeMsm.C.
References MsmTimer::COMM, msm::Grid< T >::data(), msm::Grid< T >::extract(), msm::Ivec::i, msm::Grid< T >::init(), msm::Ivec::j, msm::Ivec::k, msm::Array< T >::len(), msm::BlockIndex::level, mgr, MSM_PRIORITY, ComputeMsmMgr::msmBlock, msm::BlockIndex::n, pd, GridMsg::put(), qh, msm::PatchDiagram::send, sequence, SET_PRIORITY, subgrid, and msm::Grid< T >::updateLower().
Referenced by anterpolation().
void msm::PatchData::sendChargeC1Hermite | ( | ) |
Definition at line 6646 of file ComputeMsm.C.
References MsmTimer::COMM, msm::Grid< T >::data(), msm::Grid< T >::extract(), msm::Ivec::i, msm::Grid< T >::init(), msm::Ivec::j, msm::Ivec::k, msm::Array< T >::len(), msm::BlockIndex::level, mgr, MSM_PRIORITY, ComputeMsmMgr::msmC1HermiteBlock, msm::BlockIndex::n, pd, GridMsg::put(), qh_c1hermite, msm::PatchDiagram::send, sequence, SET_PRIORITY, subgrid_c1hermite, and msm::Grid< T >::updateLower().
Referenced by anterpolationC1Hermite().
int msm::PatchData::cntRecvs |
Definition at line 1752 of file ComputeMsm.C.
Referenced by addPotential(), addPotentialC1Hermite(), and init().
AtomCoordArray msm::PatchData::coord |
Definition at line 1742 of file ComputeMsm.C.
Referenced by anterpolation(), anterpolationC1Hermite(), init(), interpolation(), and interpolationC1Hermite().
Definition at line 1745 of file ComputeMsm.C.
Referenced by addPotential(), init(), interpolation(), and PatchData().
Definition at line 1748 of file ComputeMsm.C.
Referenced by addPotentialC1Hermite(), init(), interpolationC1Hermite(), and PatchData().
BigReal msm::PatchData::energy |
Definition at line 1750 of file ComputeMsm.C.
Referenced by init(), interpolation(), interpolationC1Hermite(), and ComputeMsm::saveResults().
ForceArray msm::PatchData::force |
Definition at line 1743 of file ComputeMsm.C.
Referenced by init(), interpolation(), interpolationC1Hermite(), and ComputeMsm::saveResults().
Map* msm::PatchData::map |
Definition at line 1740 of file ComputeMsm.C.
Referenced by PatchData().
ComputeMsmMgr* msm::PatchData::mgr |
Definition at line 1739 of file ComputeMsm.C.
Referenced by addPotential(), addPotentialC1Hermite(), anterpolation(), anterpolationC1Hermite(), init(), interpolation(), interpolationC1Hermite(), PatchData(), sendCharge(), and sendChargeC1Hermite().
int msm::PatchData::patchID |
Definition at line 1753 of file ComputeMsm.C.
Referenced by anterpolation(), anterpolationC1Hermite(), interpolation(), interpolationC1Hermite(), and PatchData().
PatchDiagram* msm::PatchData::pd |
Definition at line 1741 of file ComputeMsm.C.
Referenced by addPotential(), addPotentialC1Hermite(), PatchData(), sendCharge(), and sendChargeC1Hermite().
Definition at line 1744 of file ComputeMsm.C.
Referenced by anterpolation(), init(), PatchData(), and sendCharge().
Definition at line 1747 of file ComputeMsm.C.
Referenced by anterpolationC1Hermite(), init(), PatchData(), and sendChargeC1Hermite().
int msm::PatchData::sequence |
Definition at line 1754 of file ComputeMsm.C.
Referenced by ComputeMsm::doWork(), sendCharge(), and sendChargeC1Hermite().
Definition at line 1746 of file ComputeMsm.C.
Referenced by PatchData(), and sendCharge().
Definition at line 1749 of file ComputeMsm.C.
Referenced by PatchData(), and sendChargeC1Hermite().