dihedral interaction More...

Inheritance diagram for votca::csg::IDihedral:

Collaboration diagram for votca::csg::IDihedral:

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Public Member Functions
	IDihedral (Index bead1, Index bead2, Index bead3, Index bead4)

	IDihedral (std::list< Index > &beads)

double	EvaluateVar (const Topology &top) override

Eigen::Vector3d	Grad (const Topology &top, Index bead) override

Public Member Functions inherited from votca::csg::Interaction
	Interaction ()=default

virtual	~Interaction ()=default

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

Index	BeadCount () const

Index	getBeadId (Index bead) const

Additional Inherited Members
Protected Member Functions inherited from votca::csg::Interaction
void	RebuildName ()

Protected Attributes inherited from votca::csg::Interaction
Index	index_ = -1

std::string	group_ = ""

Index	group_id_ = -1

std::string	name_ = ""

Index	mol_ = -1

std::vector< Index >	beads_

Detailed Description

dihedral interaction

Definition at line 178 of file interaction.h.

Constructor & Destructor Documentation

votca::csg::IDihedral::IDihedral	(	Index	bead1,
		Index	bead2,
		Index	bead3,
		Index	bead4 )

inline

Definition at line 180 of file interaction.h.

votca::csg::IDihedral::IDihedral ( std::list< Index > & beads )

inline

Definition at line 187 of file interaction.h.

double votca::csg::IDihedral::EvaluateVar ( const Topology & top )

inlineoverridevirtual

Definition at line 247 of file interaction.h.

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

inlineoverridevirtual

Definition at line 258 of file interaction.h.

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