votca::xtp::Neighborlist Class Reference

#include <neighborlist.h>

Inheritance diagram for votca::xtp::Neighborlist:

Collaboration diagram for votca::xtp::Neighborlist:

Public Member Functions
std::string	Identify () const
	Calculator name.
bool	WriteToStateFile () const
Public Member Functions inherited from votca::xtp::QMCalculator
	QMCalculator ()=default
	~QMCalculator () override=default
std::string	Identify () const override=0
	Calculator name.
std::string	Package () const final
	Package name.
virtual bool	WriteToStateFile () const =0
bool	EvaluateFrame (Topology &top)
void	Initialize (const tools::Property &opt) final
	Initializes a calculator from an XML file with options.
Public Member Functions inherited from votca::tools::Calculator
	Calculator ()=default
virtual	~Calculator ()=default
virtual std::string	Identify () const =0
	Calculator name.
virtual std::string	Package () const =0
	Package name.
virtual void	Initialize (const Property &user_options)=0
	Initializes a calculator from an XML file with options.
void	setnThreads (Index nThreads)
	Sets number of threads to use.

Protected Member Functions
void	ParseOptions (const tools::Property &user_options)
bool	Evaluate (Topology &top)
virtual void	ParseOptions (const tools::Property &opt)=0
virtual bool	Evaluate (Topology &top)=0

Private Member Functions
Index	DetClassicalPairs (Topology &top)

Private Attributes
std::vector< std::string >	included_segments_
std::map< std::string, std::map< std::string, double > >	cutoffs_
bool	useConstantCutoff_
double	constantCutoff_
bool	useExcitonCutoff_
double	excitonqmCutoff_

Additional Inherited Members
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Definition at line 36 of file neighborlist.h.

Member Function Documentation

DetClassicalPairs()

Index votca::xtp::Neighborlist::DetClassicalPairs ( Topology &  top )

private

Definition at line 75 of file neighborlist.cc.

Evaluate()

bool votca::xtp::Neighborlist::Evaluate ( Topology &  top )

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 92 of file neighborlist.cc.

Identify()

std::string votca::xtp::Neighborlist::Identify ( ) const

inlinevirtual

Calculator name.

This name is used to register a calculator in a Factory It the name of the XML file with the default calculator options stored in VOTCASHARE

Returns

calculator name

Implements votca::xtp::QMCalculator.

Definition at line 38 of file neighborlist.h.

ParseOptions()

void votca::xtp::Neighborlist::ParseOptions ( const tools::Property &  user_options )

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 32 of file neighborlist.cc.

WriteToStateFile()

bool votca::xtp::Neighborlist::WriteToStateFile ( ) const

inlinevirtual

Implements votca::xtp::QMCalculator.

Definition at line 39 of file neighborlist.h.

Member Data Documentation

constantCutoff_

double votca::xtp::Neighborlist::constantCutoff_

private

Definition at line 51 of file neighborlist.h.

cutoffs_

std::map<std::string, std::map<std::string, double> > votca::xtp::Neighborlist::cutoffs_

private

Definition at line 49 of file neighborlist.h.

excitonqmCutoff_

double votca::xtp::Neighborlist::excitonqmCutoff_

private

Definition at line 53 of file neighborlist.h.

included_segments_

std::vector<std::string> votca::xtp::Neighborlist::included_segments_

private

Definition at line 48 of file neighborlist.h.

useConstantCutoff_

bool votca::xtp::Neighborlist::useConstantCutoff_

private

Definition at line 50 of file neighborlist.h.

useExcitonCutoff_

bool votca::xtp::Neighborlist::useExcitonCutoff_

private

Definition at line 52 of file neighborlist.h.

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

• xtp/src/libxtp/calculators/neighborlist.h
• xtp/src/libxtp/calculators/neighborlist.cc