ComputeConsTorque Class Reference

#include <ComputeConsForce.h>

Inheritance diagram for ComputeConsTorque:

Public Member Functions
	ComputeConsTorque (ComputeID, PatchID)
virtual	~ComputeConsTorque ()
virtual void	doForce (FullAtom *, Results *)
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)

Additional Inherited Members
Public Attributes inherited from Compute
const ComputeID	cid
LDObjHandle	ldObjHandle
LocalWorkMsg *const	localWorkMsg
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]

Detailed Description

Definition at line 17 of file ComputeConsForce.h.

Constructor & Destructor Documentation

ComputeConsTorque()

ComputeConsTorque::ComputeConsTorque	(	ComputeID	c,
		PatchID	pid
	)

Definition at line 54 of file ComputeConsForce.C.

References ReductionMgr::Object(), REDUCTIONS_BASIC, and ReductionMgr::willSubmit().

  : ComputeHomePatch(c,pid)
{
  reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);
}

~ComputeConsTorque()

ComputeConsTorque::~ComputeConsTorque ( )

virtual

Definition at line 60 of file ComputeConsForce.C.

{
  delete reduction;
}

Member Function Documentation

doForce()

void ComputeConsTorque::doForce ( FullAtom *  p, Results *  r  )

virtual

Implements ComputeHomePatch.

Definition at line 65 of file ComputeConsForce.C.

References ADD_TENSOR_OBJECT, ADD_VECTOR_OBJECT, Molecule::consTorqueIndexes, Results::f, Molecule::get_constorque_params(), ComputeHomePatch::homePatch, Patch::lattice, Vector::length(), Node::molecule, Results::normal, ComputeHomePatch::numAtoms, Node::Object(), outer(), CompAtom::position, Lattice::reverse_transform(), Node::simParameters, simParams, and SubmitReduction::submit().

{ int localID,torqueID;
  Molecule *molecule = Node::Object()->molecule;
  SimParameters *simParams = Node::Object()->simParameters;

  int32 *index = molecule->consTorqueIndexes;  // Indexes into the torque array
  Vector *forces = r->f[Results::normal];
  Force extForce = 0.;
  Tensor extVirial;
  const BigReal consTorqueGlobVal = simParams->consTorqueGlobVal;
  BigReal consTorqueVal;
  Vector consTorqueAxis, consTorquePivot;  
  Vector atomRadius;
  Vector torque;

  for (localID=0; localID<numAtoms; ++localID) {
    // When the index is -1, it means there's no constant torque on this atom
    if ((torqueID=index[p[localID].id]) != -1) {
      // compute the torqueing force and add it to the net force
      molecule->get_constorque_params(consTorqueVal, consTorqueAxis, consTorquePivot, p[localID].id);
      consTorqueAxis /= consTorqueAxis.length();
      atomRadius = p[localID].position - consTorquePivot;
      torque = cross(consTorqueAxis, atomRadius) * consTorqueVal * consTorqueGlobVal;
      forces[localID] += torque;
      extForce += torque;
      Position vpos = homePatch->lattice.reverse_transform(
                p[localID].position, p[localID].transform );
      extVirial += outer(torque,vpos);
    }
  }
  ADD_VECTOR_OBJECT(reduction,REDUCTION_EXT_FORCE_NORMAL,extForce);
  ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,extVirial);
  reduction->submit();
}

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The documentation for this class was generated from the following files:

• ComputeConsForce.h
• ComputeConsForce.C