McMd::EwaldRSpaceAccumulator Class Reference

Detailed Description

Utility class to store r-space Coulomb energy and stress.

Definition at line 20 of file EwaldRSpaceAccumulator.h.

#include <EwaldRSpaceAccumulator.h>

Public Member Functions
bool	isSetEnergy () const
	Is the r-space energy set? More...
bool	isSetStress () const
	Is the r-space stress set? More...
double	rSpaceEnergy ()
	Return the r-space energy (compute if necessary). More...
Tensor	rSpaceStress ()
	Return the r-space stress (compute if necessary). More...

Member Function Documentation

bool McMd::EwaldRSpaceAccumulator::isSetEnergy ( ) const

inline

Is the r-space energy set?

Definition at line 42 of file EwaldRSpaceAccumulator.h.

bool McMd::EwaldRSpaceAccumulator::isSetStress ( ) const

inline

Is the r-space stress set?

Definition at line 48 of file EwaldRSpaceAccumulator.h.

double McMd::EwaldRSpaceAccumulator::rSpaceEnergy

(

)

Return the r-space energy (compute if necessary).

Definition at line 13 of file EwaldRSpaceAccumulator.cpp.

References UTIL_CHECK.

Referenced by McMd::MdCoulombPotential::rSpaceEnergy().

Tensor McMd::EwaldRSpaceAccumulator::rSpaceStress

(

)

Return the r-space stress (compute if necessary).

Definition at line 25 of file EwaldRSpaceAccumulator.cpp.

References UTIL_CHECK.

Referenced by McMd::MdCoulombPotential::computeStress(), McMd::MdCoulombPotential::rSpaceStress(), and McMd::MdCoulombPotential::stress().

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

• EwaldRSpaceAccumulator.h
• EwaldRSpaceAccumulator.cpp