ComputeEField Class Reference

#include <ComputeEField.h>

Inheritance diagram for ComputeEField:

Public Member Functions
	ComputeEField (ComputeID c, PatchID pid)
virtual	~ComputeEField ()
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]

Detailed Description

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 ComputeEField.h.

Constructor & Destructor Documentation

ComputeEField::ComputeEField	(	ComputeID	c,
		PatchID	pid
	)

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 14 of file ComputeEField.C.

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

  : ComputeHomePatch(c,pid)
{

        reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);

}

ComputeEField::~ComputeEField ( )

virtual

Definition at line 24 of file ComputeEField.C.

References reduction.

{
        delete reduction;
}

Member Function Documentation

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

virtual

Implements ComputeHomePatch.

Definition at line 32 of file ComputeEField.C.

References Lattice::a_r(), ADD_TENSOR_OBJECT, ADD_VECTOR_OBJECT, Lattice::b_r(), Lattice::c_r(), CompAtom::charge, SimParameters::dt, SimParameters::eField, SimParameters::eFieldFreq, SimParameters::eFieldNormalized, SimParameters::eFieldPhase, Results::f, Patch::flags, forces, ComputeHomePatch::homePatch, SubmitReduction::item(), Patch::lattice, Results::normal, ComputeHomePatch::numAtoms, Node::Object(), Lattice::origin(), outer(), ComputeHomePatch::patch, PI, reduction, REDUCTION_MISC_ENERGY, Lattice::reverse_transform(), Node::simParameters, simParams, Flags::step, SubmitReduction::submit(), and TWOPI.

                                                   {

  SimParameters *simParams = Node::Object()->simParameters;
  Vector eField = simParams->eField;
  // Calculate the angular frequency in 1/fs.
  BigReal omega = TWOPI * simParams->eFieldFreq / 1000.;
  BigReal phi = PI/180.* simParams->eFieldPhase;
  BigReal t = patch->flags.step * simParams->dt;
  Vector eField1 = cos(omega * t - phi) * eField;

  const int normalized = simParams->eFieldNormalized;
  if ( normalized ) {
    Lattice &l = homePatch->lattice;
    eField1 = Vector(l.a_r()*eField1, l.b_r()*eField1, l.c_r()*eField1);
  }

  Force *forces = r->f[Results::normal];
  BigReal energy = 0;
  Force extForce = 0.;
  Tensor extVirial;

  //  Loop through and check each atom
  for (int i=0; i<numAtoms; i++) {
    Force force = p[i].charge * eField1; 
    forces[i] += force;
    Position vpos = homePatch->lattice.reverse_transform(
                p[i].position, p[i].transform );
    energy -= force * (vpos - homePatch->lattice.origin());
    if ( ! normalized ) {
      extForce += force;
      extVirial += outer(force,vpos);
    }
  }

  reduction->item(REDUCTION_MISC_ENERGY) += energy;
  if ( ! normalized ) {
    ADD_VECTOR_OBJECT(reduction,REDUCTION_EXT_FORCE_NORMAL,extForce);
    ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,extVirial);
  }
  reduction->submit();

}

Member Data Documentation

SubmitReduction* ComputeEField::reduction

Definition at line 22 of file ComputeEField.h.

Referenced by ComputeEField(), doForce(), and ~ComputeEField().

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

• ComputeEField.h
• ComputeEField.C