votca::csg::Interaction Class Reference

base class for all interactions More...

#include <interaction.h>

Inheritance diagram for votca::csg::Interaction:

Collaboration diagram for votca::csg::Interaction:

Public Member Functions
	Interaction ()=default
virtual	~Interaction ()=default
virtual double	EvaluateVar (const Topology &top)=0
std::string	getName () const
void	setGroup (const std::string &group)
const std::string &	getGroup () const
Index	getGroupId ()
void	setGroupId (Index id)
void	setIndex (const Index &index)
const Index &	getIndex () const
void	setMolecule (const Index &mol)
const Index &	getMolecule () const
virtual Eigen::Vector3d	Grad (const Topology &top, Index bead)=0
Index	BeadCount () const
Index	getBeadId (Index bead) const

Protected Member Functions
void	RebuildName ()

Protected Attributes
Index	index_ = -1
std::string	group_ = ""
Index	group_id_ = -1
std::string	name_ = ""
Index	mol_ = -1
std::vector< Index >	beads_

Detailed Description

base class for all interactions

This is the base class for all interactions.

Todo

double names/groups right, add molecules!!

Definition at line 40 of file interaction.h.

Constructor & Destructor Documentation

Interaction()

votca::csg::Interaction::Interaction ( )

default

~Interaction()

virtual votca::csg::Interaction::~Interaction ( )

virtualdefault

Member Function Documentation

BeadCount()

Index votca::csg::Interaction::BeadCount ( ) const

inline

Definition at line 86 of file interaction.h.

EvaluateVar()

virtual double votca::csg::Interaction::EvaluateVar ( const Topology & top )

pure virtual

Implemented in votca::csg::IAngle, votca::csg::IBond, and votca::csg::IDihedral.

getBeadId()

Index votca::csg::Interaction::getBeadId ( Index bead ) const

inline

Definition at line 87 of file interaction.h.

getGroup()

const std::string & votca::csg::Interaction::getGroup ( ) const

inline

Definition at line 53 of file interaction.h.

getGroupId()

Index votca::csg::Interaction::getGroupId ( )

inline

Definition at line 61 of file interaction.h.

getIndex()

const Index & votca::csg::Interaction::getIndex ( ) const

inline

Definition at line 71 of file interaction.h.

getMolecule()

const Index & votca::csg::Interaction::getMolecule ( ) const

inline

Definition at line 80 of file interaction.h.

getName()

std::string votca::csg::Interaction::getName ( ) const

inline

Definition at line 47 of file interaction.h.

Grad()

virtual Eigen::Vector3d votca::csg::Interaction::Grad ( const Topology & top, Index bead )

pure virtual

Implemented in votca::csg::IAngle, votca::csg::IBond, and votca::csg::IDihedral.

RebuildName()

void votca::csg::Interaction::RebuildName ( )

inlineprotected

Definition at line 103 of file interaction.h.

setGroup()

void votca::csg::Interaction::setGroup ( const std::string & group )

inline

Definition at line 49 of file interaction.h.

setGroupId()

void votca::csg::Interaction::setGroupId ( Index id )

inline

Definition at line 65 of file interaction.h.

setIndex()

void votca::csg::Interaction::setIndex ( const Index & index )

inline

Definition at line 67 of file interaction.h.

setMolecule()

void votca::csg::Interaction::setMolecule ( const Index & mol )

inline

Definition at line 76 of file interaction.h.

Member Data Documentation

beads_

std::vector<Index> votca::csg::Interaction::beads_

protected

Definition at line 98 of file interaction.h.

group_

std::string votca::csg::Interaction::group_ = ""

protected

Definition at line 94 of file interaction.h.

group_id_

Index votca::csg::Interaction::group_id_ = -1

protected

Definition at line 95 of file interaction.h.

index_

Index votca::csg::Interaction::index_ = -1

protected

Definition at line 93 of file interaction.h.

mol_

Index votca::csg::Interaction::mol_ = -1

protected

Definition at line 97 of file interaction.h.

name_

std::string votca::csg::Interaction::name_ = ""

protected

Definition at line 96 of file interaction.h.

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

• csg/include/votca/csg/interaction.h