NAMD
|
#include <ComputeRestraints.h>
Public Member Functions | |
ComputeRestraints (ComputeID c, PatchID pid) | |
virtual | ~ComputeRestraints () |
virtual 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 |
Additional Inherited Members | |
Protected Member Functions inherited from Compute | |
void | enqueueWork () |
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 13 of file ComputeRestraints.h.
Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 20 of file ComputeRestraints.C.
References SimParameters::constraintExp, SimParameters::constrXOn, SimParameters::constrYOn, SimParameters::constrZOn, SimParameters::movingConstraintsOn, SimParameters::movingConsVel, Node::Object(), ReductionMgr::Object(), reduction, REDUCTIONS_BASIC, SimParameters::rotConsAxis, SimParameters::rotConsPivot, SimParameters::rotConstraintsOn, SimParameters::rotConsVel, SimParameters::selectConstraintsOn, Node::simParameters, simParams, and ReductionMgr::willSubmit().
|
virtual |
Implements ComputeHomePatch.
Definition at line 77 of file ComputeRestraints.C.
References ADD_TENSOR_OBJECT, ADD_VECTOR_OBJECT, SimParameters::constraintScaling, Lattice::delta(), Results::f, FullAtom::fixedPosition, Patch::flags, Molecule::get_cons_params(), CompAtomExt::id, Molecule::is_atom_constrained(), SubmitReduction::item(), Patch::lattice, Vector::length(), mat_multiply_vec(), Node::molecule, Results::normal, ComputeHomePatch::numAtoms, Node::Object(), outer(), ComputeHomePatch::patch, reduction, REDUCTION_BC_ENERGY, Node::simParameters, simParams, SimParameters::sphericalConstraintsOn, SimParameters::sphericalConstrCenter, Flags::step, SubmitReduction::submit(), vec_rotation_matrix(), and Vector::x.
SubmitReduction* ComputeRestraints::reduction |
Definition at line 39 of file ComputeRestraints.h.
Referenced by ComputeRestraints(), doForce(), and ~ComputeRestraints().