Simpatico: McMd::StressCalculator Class Reference

Simpatico v1.10

Detailed Description

Interface for a stress calculator.

Definition at line 28 of file StressCalculator.h.

#include <StressCalculator.h>

Inheritance diagram for McMd::StressCalculator:

Public Member Functions
virtual void	computeStress ()
	Compute and store the stress tensor. More...

virtual void	unsetStress ()
	Mark the stress as unknown. More...

void	computeStress (Tensor &stress)
	Get pair stress tensor. More...

void	computeStress (Vector &pressures)
	Get the xx, yy, zz non-Coulomb pair pressures. More...

void	computeStress (double &pressure)
	Get the scalar pressure. More...

bool	createsStress () const
	Return false if subclass does not generate stress. More...

Protected Member Functions
	StressCalculator (bool createsStress=true)
	Constructor (protected to prevent direct instantiation). More...

Constructor & Destructor Documentation

McMd::StressCalculator::StressCalculator ( bool createsStress = true )

protected

Constructor (protected to prevent direct instantiation).

Derived class constructor must set hasStress true or false.

Definition at line 19 of file StressCalculator.cpp.

Member Function Documentation

virtual void McMd::StressCalculator::computeStress ( )

inlinevirtual

Compute and store the stress tensor.

Default implementation throws an Exception, to allow testing and graceful failure potentials that do not create stress.

Reimplemented in McMd::AnglePotentialImpl< Interaction >, McMd::DihedralPotentialImpl< Interaction >, McMd::MdPairPotentialImpl< Interaction >, McMd::MdEwaldPairPotentialImpl< Interaction >, McMd::McPairPotentialImpl< Interaction >, McMd::BondPotentialImpl< Interaction >, and McMd::LinkPotentialImpl< Interaction >.

Definition at line 40 of file StressCalculator.h.

References UTIL_THROW.

Referenced by computeStress(), McMd::MdSystem::kineticEnergy(), and McMd::McSystem::unsetPotentialEnergies().

void McMd::StressCalculator::unsetStress ( )

virtual

Mark the stress as unknown.

Reimplemented in McMd::MdEwaldPairPotentialImpl< Interaction >.

Definition at line 32 of file StressCalculator.cpp.

Referenced by McMd::McSystem::unsetVirialStress(), and McMd::MdSystem::unsetVirialStress().

void McMd::StressCalculator::computeStress ( Tensor & stress )

Get pair stress tensor.

If necessary, this function calls computeStress() before accessing value.

Parameters

stress (output) pair stress tensor

Definition at line 38 of file StressCalculator.cpp.

References computeStress(), and UTIL_CHECK.

void McMd::StressCalculator::computeStress ( Vector & pressures )

Get the xx, yy, zz non-Coulomb pair pressures.

If necessary, this function calls computeStress() before accessing values.

Parameters

pressures (output) diagonal pair stress components

Definition at line 54 of file StressCalculator.cpp.

References computeStress(), Util::Dimension, and UTIL_CHECK.

void McMd::StressCalculator::computeStress ( double & pressure )

Get the scalar pressure.

If necessary, this function calls computeStress() before accessing values.

Parameters

pressure (output) scalar pair pressure.

Definition at line 72 of file StressCalculator.cpp.

References computeStress(), Util::Dimension, and UTIL_CHECK.

bool McMd::StressCalculator::createsStress ( ) const

Return false if subclass does not generate stress.

Definition at line 26 of file StressCalculator.cpp.

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