calculateStress.cpp File Reference

#include <string>
#include <iostream>
#include <vector>
#include "neighbor_list.h"
#include "InteratomicForces.h"
#include "kim.h"
#include "BoxConfiguration.h"
#include "Configuration.h"
#include "SubConfiguration.h"
#include "Stress.h"
#include "typedef.h"
#include "StressTuple.h"
#include "helper.hpp"
#include "Rigidity.h"
#include <tuple>
#include <chrono>
#include <omp.h>

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Functions
int	calculateStress (const BoxConfiguration &body, Kim &kim, std::tuple<> stress, const bool &projectForces=false)
template<typename ... BF>
int	calculateStress (const BoxConfiguration &body, Kim &kim, std::tuple< Stress< BF, Cauchy > &... > stress, const bool &projectForces=false)
template<typename ... BF>
int	calculateStress (const BoxConfiguration &body, Kim &kim, std::tuple< Stress< BF, Piola > &... > stress, const bool &projectForces=false)
int	calculateKineticStress (const BoxConfiguration &body, std::tuple<> cauchyStress)
template<typename ... BF>
int	calculateKineticStress (const Configuration *pconfig, std::tuple< Stress< BF, Cauchy > &... > cauchyStress)
	Compute only the kinetic contribution to Cauchy stress.
template<typename ... BF>
int	calculateKineticStress (const BoxConfiguration &body, std::tuple< Stress< BF, Cauchy > &... > cauchyStress)
	Compute only kinetic Cauchy stress for a boxed configuration.
template<typename ... TStressPiola, typename ... TStressCauchy>
int	calculateStress (const BoxConfiguration &body, Kim &kim, std::tuple< TStressPiola &... > piolaStress, std::tuple< TStressCauchy &... > cauchyStress, const bool &projectForces=false)
template<typename ... TStressPiola, typename ... TStressCauchy>
int	calculateStress (const Configuration *pconfig, Kim &kim, std::tuple< TStressPiola &... > piolaStress, std::tuple< TStressCauchy &... > cauchyStress, const bool &projectForces=false)
int	process_DEDr (const void *dataObject, const double de, const double r, const double *const dx, const int i, const int j)

Function Documentation

calculateKineticStress() [1/3]

template<typename ... BF>

int calculateKineticStress	(	const BoxConfiguration &	body,
		std::tuple< Stress< BF, Cauchy > &... >	cauchyStress
	)

Compute only kinetic Cauchy stress for a boxed configuration.

If periodic boundary conditions are enabled, a padded configuration is created before calling the Configuration* overload. The original atoms and grid points are not folded into the primary cell.

Definition at line 183 of file calculateStress.cpp.

calculateKineticStress() [2/3]

int calculateKineticStress	(	const BoxConfiguration &	body,
		std::tuple<>	cauchyStress
	)

Examples

testIdealGas.cpp.

Definition at line 78 of file calculateStress.cpp.

calculateKineticStress() [3/3]

template<typename ... BF>

int calculateKineticStress	(	const Configuration *	pconfig,
		std::tuple< Stress< BF, Cauchy > &... >	cauchyStress
	)

Compute only the kinetic contribution to Cauchy stress.

This routine is defined only for Cauchy stress objects. It first computes continuum mass density and momentum density on each Cauchy grid, then forms the continuum velocity \(\mathbf v=\mathbf p/\rho\) where \(\rho>0\) and zero otherwise. The kinetic stress is accumulated using relative atom velocities \(\mathbf v_i-\mathbf v(\mathbf x)\).

Definition at line 96 of file calculateStress.cpp.

calculateStress() [1/5]

template<typename ... BF>

int calculateStress	(	const BoxConfiguration &	body,
		Kim &	kim,
		std::tuple< Stress< BF, Cauchy > &... >	stress,
		const bool &	projectForces = false
	)

Definition at line 38 of file calculateStress.cpp.

calculateStress() [2/5]

template<typename ... BF>

int calculateStress	(	const BoxConfiguration &	body,
		Kim &	kim,
		std::tuple< Stress< BF, Piola > &... >	stress,
		const bool &	projectForces = false
	)

Definition at line 65 of file calculateStress.cpp.

calculateStress() [3/5]

template<typename ... TStressPiola, typename ... TStressCauchy>

int calculateStress	(	const BoxConfiguration &	body,
		Kim &	kim,
		std::tuple< TStressPiola &... >	piolaStress,
		std::tuple< TStressCauchy &... >	cauchyStress,
		const bool &	projectForces = false
	)

Definition at line 198 of file calculateStress.cpp.

calculateStress() [4/5]

int calculateStress	(	const BoxConfiguration &	body,
		Kim &	kim,
		std::tuple<>	stress,
		const bool &	projectForces = false
	)

Examples

crack/main.cpp, testLDADLJ.cpp, testLDADSWTriclinic.cpp, testLJ.cpp, and testMls.cpp.

Definition at line 26 of file calculateStress.cpp.

calculateStress() [5/5]

template<typename ... TStressPiola, typename ... TStressCauchy>

int calculateStress	(	const Configuration *	pconfig,
		Kim &	kim,
		std::tuple< TStressPiola &... >	piolaStress,
		std::tuple< TStressCauchy &... >	cauchyStress,
		const bool &	projectForces = false
	)

Definition at line 314 of file calculateStress.cpp.

process_DEDr()

int process_DEDr	(	const void *	dataObject,
		const double	de,
		const double	r,
		const double *const	dx,
		const int	i,
		const int	j
	)

Definition at line 794 of file calculateStress.cpp.