votca::csg::CGEngine Class Reference

coarse graining engine More...

#include <cgengine.h>

Collaboration diagram for votca::csg::CGEngine:

Public Member Functions
	CGEngine ()
std::unique_ptr< TopologyMap >	CreateCGTopology (const Topology &in, Topology &out)
void	LoadMoleculeType (const std::string &filename)
CGMoleculeDef *	getMoleculeDef (const std::string &name)
void	AddIgnore (const std::string &pattern)
	ignores molecule in mapping process
bool	IsIgnored (const std::string &ident)
	checks whether molecule is ignored

Private Attributes
std::map< std::string, std::unique_ptr< CGMoleculeDef > >	molecule_defs_
std::list< std::string >	ignores_

Detailed Description

coarse graining engine

This class manages the coarse graining, at the moment it does the measurement stuff

TODO: split this into an additional VotcaApplication object

Definition at line 57 of file cgengine.h.

Constructor & Destructor Documentation

CGEngine()

votca::csg::CGEngine::CGEngine ( )

default

Member Function Documentation

AddIgnore()

void votca::csg::CGEngine::AddIgnore ( const std::string &  pattern )

inline

ignores molecule in mapping process

Parameters

pattern

glob pattern for molecule ident

Definition at line 78 of file cgengine.h.

CreateCGTopology()

std::unique_ptr< TopologyMap > votca::csg::CGEngine::CreateCGTopology	(	const Topology &	in,
		Topology &	out
	)

create a coarse grained topolgy based on a given topology

Todo:

melts with different molecules

Definition at line 41 of file cgengine.cc.

getMoleculeDef()

CGMoleculeDef * votca::csg::CGEngine::getMoleculeDef ( const std::string &  name )

inline

Definition at line 93 of file cgengine.h.

IsIgnored()

bool votca::csg::CGEngine::IsIgnored ( const std::string &  ident )

inline

checks whether molecule is ignored

Parameters

ident

identifyier of molecule

Returns

true if is ignored

Definition at line 108 of file cgengine.h.

LoadMoleculeType()

void votca::csg::CGEngine::LoadMoleculeType

(

const std::string &

filename

)

load molecule type from file

Definition at line 70 of file cgengine.cc.

Member Data Documentation

ignores_

std::list<std::string> votca::csg::CGEngine::ignores_

private

Definition at line 90 of file cgengine.h.

molecule_defs_

std::map<std::string, std::unique_ptr<CGMoleculeDef> > votca::csg::CGEngine::molecule_defs_

private

Definition at line 88 of file cgengine.h.

---

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

• csg/include/votca/csg/cgengine.h
• csg/src/libcsg/cgengine.cc