NAMD
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#include <ComputeGridForce.h>
Public Member Functions | |
ComputeGridForce (ComputeID c, PatchID pid) | |
virtual | ~ComputeGridForce () |
void | doForce (FullAtom *p, Results *r) |
Public Member Functions inherited from ComputeHomePatch | |
ComputeHomePatch (ComputeID c, PatchID pid) | |
virtual | ~ComputeHomePatch () |
virtual void | initialize () |
virtual void | atomUpdate () |
virtual void | doWork () |
Public Member Functions inherited from Compute | |
Compute (ComputeID) | |
int | type () |
virtual | ~Compute () |
void | setNumPatches (int n) |
int | getNumPatches () |
virtual void | patchReady (PatchID, int doneMigration, int seq) |
virtual int | noWork () |
virtual void | finishPatch (int) |
int | sequence (void) |
int | priority (void) |
int | getGBISPhase (void) |
virtual void | gbisP2PatchReady (PatchID, int seq) |
virtual void | gbisP3PatchReady (PatchID, int seq) |
Public Attributes | |
SubmitReduction * | reduction |
Public Attributes inherited from Compute | |
const ComputeID | cid |
LDObjHandle | ldObjHandle |
LocalWorkMsg *const | localWorkMsg |
Protected Member Functions | |
template<class T > | |
void | do_calc (T *grid, int gridnum, FullAtom *p, int numAtoms, Molecule *mol, Force *forces, BigReal &energy, Force &extForce, Tensor &extVirial) |
Protected Member Functions inherited from Compute | |
void | enqueueWork () |
Additional Inherited Members | |
Protected Attributes inherited from ComputeHomePatch | |
int | numAtoms |
Patch * | patch |
HomePatch * | homePatch |
Protected Attributes inherited from Compute | |
int | computeType |
int | basePriority |
int | gbisPhase |
int | gbisPhasePriority [3] |
Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 17 of file ComputeGridForce.h.
Definition at line 23 of file ComputeGridForce.C.
References ReductionMgr::Object(), reduction, REDUCTIONS_BASIC, and ReductionMgr::willSubmit().
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virtual |
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protected |
Definition at line 39 of file ComputeGridForce.C.
References charge, DebugM, endi(), Patch::flags, Molecule::get_gridfrc_params(), ComputeHomePatch::homePatch, CompAtomExt::id, iout, Molecule::is_atom_gridforced(), iWARN(), Transform::j, Transform::k, Patch::lattice, ComputeHomePatch::numAtoms, outer(), CompAtom::position, Lattice::reverse_transform(), Flags::step, FullAtom::transform, Vector::x, Vector::y, and Vector::z.
Referenced by doForce().
Implements ComputeHomePatch.
Definition at line 106 of file ComputeGridForce.C.
References ADD_TENSOR_OBJECT, ADD_VECTOR_OBJECT, SimParameters::berendsenPressureOn, DebugM, do_calc(), endi(), Results::f, GridforceGrid::fits_lattice(), Patch::flags, forces, GridforceGrid::get_center(), GridforceGrid::get_checksize(), GridforceGrid::get_e(), GridforceGrid::get_grid_type(), Molecule::get_gridfrc_grid(), GridforceGrid::get_scale(), Patch::getNumAtoms(), GF_OVERLAPCHECK_FREQ, GridforceGrid::GridforceGridTypeFull, GridforceGrid::GridforceGridTypeLite, ComputeHomePatch::homePatch, SubmitReduction::item(), SimParameters::langevinPistonOn, Patch::lattice, Node::molecule, NAMD_bug(), NAMD_die(), Results::normal, ComputeHomePatch::numAtoms, Molecule::numGridforceGrids, Node::Object(), reduction, REDUCTION_MISC_ENERGY, Node::simParameters, simParams, Flags::step, SubmitReduction::submit(), Vector::x, Vector::y, and Vector::z.
SubmitReduction* ComputeGridForce::reduction |
Definition at line 28 of file ComputeGridForce.h.
Referenced by ComputeGridForce(), doForce(), and ~ComputeGridForce().