votca::csg::IDihedral Class Reference

dihedral interaction More...

#include <interaction.h>

Inheritance diagram for votca::csg::IDihedral:

Collaboration diagram for votca::csg::IDihedral:

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

IDihedral() [1/2]

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

inline

Definition at line 180 of file interaction.h.

IDihedral() [2/2]

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

inline

Definition at line 187 of file interaction.h.

Member Function Documentation

EvaluateVar()

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

inlineoverridevirtual

Implements votca::csg::Interaction.

Definition at line 247 of file interaction.h.

Grad()

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

inlineoverridevirtual

Implements votca::csg::Interaction.

Definition at line 258 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