#include <kim.h>

Collaboration diagram for Kim:

[legend]

Public Member Functions
	Kim (const std::string &modelname)

	Kim ()

virtual	~Kim ()

void	queryModel ()

void	broadcastToModel (const Configuration config_ptr, const VectorXi &particleContributing, const MatrixXd forces_ptr, NeighList nl_ptr, KIM::Function get_neigh_ptr, InteratomicForces bonds, KIM::Function processDEDr_ptr)

void	compute ()

const double *	getCutoffs () const

int	getNumberOfNeighborLists () const

Public Attributes
std::vector< int >	speciesCode

std::string	modelname

double	influenceDistance

KIM::Model *	kim_ptr

KIM::ComputeArguments *	computeArguments

Detailed Description

The Kim class links MDStressLab to an openkim interatomic potential model.

Examples: crack/main.cpp, testLDADLJ.cpp, testLJ.cpp, and testMls.cpp.

Definition at line 20 of file kim.h.

Constructor & Destructor Documentation

◆ Kim() [1/2]

Kim::Kim ( const std::string & modelname )

Constructs the Kim object

Parameters

modelname - KIM model name

Definition at line 13 of file kim.cpp.

◆ Kim() [2/2]

Kim::Kim ( )

inline

Definition at line 34 of file kim.h.

◆ ~Kim()

Kim::~Kim ( )

virtual

Definition at line 40 of file kim.cpp.

Member Function Documentation

◆ broadcastToModel()

void Kim::broadcastToModel	(	const Configuration *	config_ptr,
		const VectorXi &	particleContributing,
		const MatrixXd *	forces_ptr,
		NeighList *	nl_ptr,
		KIM::Function *	get_neigh_ptr,
		InteratomicForces *	bonds,
		KIM::Function *	processDEDr_ptr
	)

This function broadcasts the atomistic system to the KIM model

Parameters

config_ptr	- pointer to the configuration of atoms
particleContributing	- an integer array of size equal to the number of atoms. If a particle is contributing it is marked as 1, and 0 otherwise.
forces_ptr	- pointer to a matrix of size [3 x numberOfParticle] describing atomic forces
nl_ptr	- pointer to the neighbor list
get_neigh_ptr	- a pointer to a function that return the neighbor list of an atom
bonds	- pointer to a InteratomicForces object
processDEDr_ptr	- a pointer to the processdEdr function

Definition at line 254 of file kim.cpp.

◆ compute()

void Kim::compute ( )

This function call the model's compute routine to calculate the atomic forces. In addition, if processDEDr_ptr!=nullptr, interatomic forces are calculated using the model's processdEdr functionality.

Definition at line 303 of file kim.cpp.

◆ getCutoffs()

const double * Kim::getCutoffs ( ) const

Definition at line 48 of file kim.cpp.

◆ getNumberOfNeighborLists()

int Kim::getNumberOfNeighborLists ( ) const

Definition at line 59 of file kim.cpp.

◆ queryModel()

void Kim::queryModel ( )

Definition at line 71 of file kim.cpp.

Member Data Documentation

◆ computeArguments

KIM::ComputeArguments* Kim::computeArguments

Definition at line 27 of file kim.h.

◆ influenceDistance

double Kim::influenceDistance

Definition at line 25 of file kim.h.

◆ kim_ptr

KIM::Model* Kim::kim_ptr

Definition at line 26 of file kim.h.

◆ modelname

std::string Kim::modelname

Definition at line 24 of file kim.h.

◆ speciesCode

std::vector<int> Kim::speciesCode

Definition at line 23 of file kim.h.

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

include/MDStressLab++/kim.h
src/kim.cpp

Public Member Functions

Public Attributes