votca::xtp::EAnalyze Class Reference

#include <eanalyze.h>

Inheritance diagram for votca::xtp::EAnalyze:

Collaboration diagram for votca::xtp::EAnalyze:

Public Member Functions
	EAnalyze ()=default
	~EAnalyze ()=default
bool	WriteToStateFile () const
std::string	Identify () const
	Calculator name.
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
void	SiteHist (QMStateType state) const
void	PairHist (const Topology &top, QMStateType state) const
void	SiteCorr (const Topology &top, QMStateType state) const

Private Attributes
double	resolution_pairs_
double	resolution_sites_
double	resolution_spatial_
bool	atomdistances_ = false
std::vector< QMStateType >	states_
bool	doenergy_landscape_
Index	first_seg_
Index	last_seg_
std::string	seg_pattern_
std::vector< Segment * >	seg_shortlist_

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

Detailed Description

Definition at line 41 of file eanalyze.h.

Constructor & Destructor Documentation

EAnalyze()

votca::xtp::EAnalyze::EAnalyze ( )

default

~EAnalyze()

votca::xtp::EAnalyze::~EAnalyze ( )

default

Member Function Documentation

Evaluate()

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

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 46 of file eanalyze.cc.

Identify()

std::string votca::xtp::EAnalyze::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 47 of file eanalyze.h.

PairHist()

void votca::xtp::EAnalyze::PairHist ( const Topology &  top, QMStateType  state  ) const

private

Definition at line 157 of file eanalyze.cc.

ParseOptions()

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

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 25 of file eanalyze.cc.

SiteCorr()

void votca::xtp::EAnalyze::SiteCorr ( const Topology &  top, QMStateType  state  ) const

private

Definition at line 203 of file eanalyze.cc.

SiteHist()

void votca::xtp::EAnalyze::SiteHist ( QMStateType  state ) const

private

Definition at line 99 of file eanalyze.cc.

WriteToStateFile()

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

inlinevirtual

Implements votca::xtp::QMCalculator.

Definition at line 46 of file eanalyze.h.

Member Data Documentation

atomdistances_

bool votca::xtp::EAnalyze::atomdistances_ = false

private

Definition at line 61 of file eanalyze.h.

doenergy_landscape_

bool votca::xtp::EAnalyze::doenergy_landscape_

private

Definition at line 65 of file eanalyze.h.

first_seg_

Index votca::xtp::EAnalyze::first_seg_

private

Definition at line 66 of file eanalyze.h.

last_seg_

Index votca::xtp::EAnalyze::last_seg_

private

Definition at line 67 of file eanalyze.h.

resolution_pairs_

double votca::xtp::EAnalyze::resolution_pairs_

private

Definition at line 58 of file eanalyze.h.

resolution_sites_

double votca::xtp::EAnalyze::resolution_sites_

private

Definition at line 59 of file eanalyze.h.

resolution_spatial_

double votca::xtp::EAnalyze::resolution_spatial_

private

Definition at line 60 of file eanalyze.h.

seg_pattern_

std::string votca::xtp::EAnalyze::seg_pattern_

private

Definition at line 69 of file eanalyze.h.

seg_shortlist_

std::vector<Segment *> votca::xtp::EAnalyze::seg_shortlist_

private

Definition at line 70 of file eanalyze.h.

states_

std::vector<QMStateType> votca::xtp::EAnalyze::states_

private

Definition at line 63 of file eanalyze.h.

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

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