#include <gromacs/gmxpreprocess/grompp_impl.h>

Description

Describes an interaction of a given type, plus its parameters.

Public Member Functions
	InteractionOfType (gmx::ArrayRef< const int > atoms, gmx::ArrayRef< const real > params, const std::string &name="", bool special=false)
	Constructor that initializes vectors.

void	sortAtomIds ()
	Renumbers atom Ids. More...

void	setForceParameter (int pos, real value)
	Set single force field parameter.

gmx::ArrayRef< int >	atoms ()
	View on all atoms numbers that are actually set.

gmx::ArrayRef< const int >	atoms () const
	Const view on all atoms numbers that are actually set.

gmx::ArrayRef< const real >	forceParam () const
	View on all of the force field parameters.

gmx::ArrayRef< real >	forceParam ()
	View on all of the force field parameters.


const int &	ai () const
	Access the individual elements set for the parameter.

const int &	aj () const

const int &	ak () const

const int &	al () const

const int &	am () const

const real &	c0 () const

const real &	c1 () const

const real &	c2 () const

const std::string &	interactionTypeName () const

Member Function Documentation

void InteractionOfType::sortAtomIds ( )

Renumbers atom Ids.

Enforces that ai() is less than the opposite terminal atom index, with the number depending on the interaction type.

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