PmePencilXYZ Class Reference

#include <PmeSolver.h>

Inheritance diagram for PmePencilXYZ:

Public Member Functions
PmePencilXYZ_SDAG_CODE	PmePencilXYZ ()
	PmePencilXYZ (CkMigrateMessage *m)
virtual	~PmePencilXYZ ()
void	skip ()

Protected Member Functions
virtual void	backwardDone ()
void	submitReductions ()

Protected Attributes
PmeGrid	pmeGrid
bool	doEnergy
bool	doVirial
FFTCompute *	fftCompute
PmeKSpaceCompute *	pmeKSpaceCompute
Lattice	lattice
int	numStrayAtoms

Detailed Description

Definition at line 131 of file PmeSolver.h.

Constructor & Destructor Documentation

PmePencilXYZ::PmePencilXYZ

(

)

Definition at line 20 of file PmeSolver.C.

References doEnergy, doVirial, fftCompute, ReductionMgr::Object(), pmeKSpaceCompute, REDUCTIONS_BASIC, and ReductionMgr::willSubmit().

                           {
  __sdag_init();
  setMigratable(false);
  fftCompute = NULL;
  pmeKSpaceCompute = NULL;
  reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);
  doEnergy = false;
  doVirial = false;
}

PmePencilXYZ::PmePencilXYZ

(

CkMigrateMessage *

m

)

Definition at line 30 of file PmeSolver.C.

References NAMD_bug().

                                              {
  NAMD_bug("PmePencilXYZ cannot be migrated");
  //__sdag_init();
  // setMigratable(false);
  // fftCompute = NULL;
  // pmeKSpaceCompute = NULL;
  // reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);
}

PmePencilXYZ::~PmePencilXYZ ( )

virtual

Definition at line 39 of file PmeSolver.C.

References fftCompute, and pmeKSpaceCompute.

                            {
  if (fftCompute != NULL) delete fftCompute;
  if (pmeKSpaceCompute != NULL) delete pmeKSpaceCompute;
  delete reduction;
}

Member Function Documentation

void PmePencilXYZ::backwardDone ( )

protectedvirtual

Definition at line 69 of file PmeSolver.C.

References NAMD_bug().

                                {
  NAMD_bug("PmePencilXYZ::backwardDone(), base class method called");
}

void PmePencilXYZ::skip

(

void

)

Definition at line 93 of file PmeSolver.C.

References SubmitReduction::submit().

                        {
  reduction->submit();  
}

void PmePencilXYZ::submitReductions ( )

protected

Definition at line 73 of file PmeSolver.C.

References PmeKSpaceCompute::getEnergy(), PmeKSpaceCompute::getVirial(), SubmitReduction::item(), NAMD_bug(), numStrayAtoms, pmeKSpaceCompute, REDUCTION_ELECT_ENERGY_SLOW, REDUCTION_STRAY_CHARGE_ERRORS, and SubmitReduction::submit().

                                    {
  if (pmeKSpaceCompute == NULL)
    NAMD_bug("PmePencilXYZ::submitReductions, pmeKSpaceCompute not initialized");
  double virial[9];
  double energy = pmeKSpaceCompute->getEnergy();
  pmeKSpaceCompute->getVirial(virial);
  reduction->item(REDUCTION_ELECT_ENERGY_SLOW) += energy;
  reduction->item(REDUCTION_VIRIAL_SLOW_XX) += virial[0];
  reduction->item(REDUCTION_VIRIAL_SLOW_XY) += virial[1];
  reduction->item(REDUCTION_VIRIAL_SLOW_XZ) += virial[2];
  reduction->item(REDUCTION_VIRIAL_SLOW_YX) += virial[3];
  reduction->item(REDUCTION_VIRIAL_SLOW_YY) += virial[4];
  reduction->item(REDUCTION_VIRIAL_SLOW_YZ) += virial[5];
  reduction->item(REDUCTION_VIRIAL_SLOW_ZX) += virial[6];
  reduction->item(REDUCTION_VIRIAL_SLOW_ZY) += virial[7];
  reduction->item(REDUCTION_VIRIAL_SLOW_ZZ) += virial[8];
  reduction->item(REDUCTION_STRAY_CHARGE_ERRORS) += numStrayAtoms;
  reduction->submit();
}

Member Data Documentation

bool PmePencilXYZ::doEnergy

protected

Definition at line 140 of file PmeSolver.h.

Referenced by PmePencilXYZ().

bool PmePencilXYZ::doVirial

protected

Definition at line 140 of file PmeSolver.h.

Referenced by PmePencilXYZ().

FFTCompute* PmePencilXYZ::fftCompute

protected

Definition at line 141 of file PmeSolver.h.

Referenced by PmePencilXYZ(), and ~PmePencilXYZ().

Lattice PmePencilXYZ::lattice

protected

Definition at line 143 of file PmeSolver.h.

int PmePencilXYZ::numStrayAtoms

protected

Definition at line 144 of file PmeSolver.h.

Referenced by submitReductions().

PmeGrid PmePencilXYZ::pmeGrid

protected

Definition at line 139 of file PmeSolver.h.

PmeKSpaceCompute* PmePencilXYZ::pmeKSpaceCompute

protected

Definition at line 142 of file PmeSolver.h.

Referenced by PmePencilXYZ(), submitReductions(), and ~PmePencilXYZ().

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

• PmeSolver.h
• PmeSolver.C