votca::xtp::NetworkGen Class Reference

Writes a state file with a stochastic network model (see StochasticNetwork) of any size from a parameter file of networkfit. More...

#include <networkgen.h>

Inheritance diagram for votca::xtp::NetworkGen:

Collaboration diagram for votca::xtp::NetworkGen:

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

Protected Member Functions
void	ParseOptions (const tools::Property &options) override
bool	Run () override

Private Attributes
std::string	parameterfile_
std::string	statefile_
std::string	energyfile_
Index	sites_ = 0
std::vector< double >	box_
Index	seed_ = 0
double	temperature_ = 300.0
double	trap_factor_ = 1.0
Logger	log_

Additional Inherited Members
Protected Attributes inherited from votca::xtp::QMTool
std::string	job_name_
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Writes a state file with a stochastic network model (see StochasticNetwork) of any size from a parameter file of networkfit.

Definition at line 36 of file networkgen.h.

Constructor & Destructor Documentation

NetworkGen()

votca::xtp::NetworkGen::NetworkGen ( )

default

~NetworkGen()

votca::xtp::NetworkGen::~NetworkGen ( )

overridedefault

Member Function Documentation

Identify()

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

inlineoverridevirtual

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::QMTool.

Definition at line 41 of file networkgen.h.

ParseOptions()

void votca::xtp::NetworkGen::ParseOptions ( const tools::Property & options )

overrideprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 42 of file networkgen.cc.

Run()

bool votca::xtp::NetworkGen::Run ( )

overrideprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 61 of file networkgen.cc.

Member Data Documentation

box_

std::vector<double> votca::xtp::NetworkGen::box_

private

Definition at line 52 of file networkgen.h.

energyfile_

std::string votca::xtp::NetworkGen::energyfile_

private

Definition at line 50 of file networkgen.h.

log_

Logger votca::xtp::NetworkGen::log_

private

Definition at line 56 of file networkgen.h.

parameterfile_

std::string votca::xtp::NetworkGen::parameterfile_

private

Definition at line 48 of file networkgen.h.

seed_

Index votca::xtp::NetworkGen::seed_ = 0

private

Definition at line 53 of file networkgen.h.

sites_

Index votca::xtp::NetworkGen::sites_ = 0

private

Definition at line 51 of file networkgen.h.

statefile_

std::string votca::xtp::NetworkGen::statefile_

private

Definition at line 49 of file networkgen.h.

temperature_

double votca::xtp::NetworkGen::temperature_ = 300.0

private

Definition at line 54 of file networkgen.h.

trap_factor_

double votca::xtp::NetworkGen::trap_factor_ = 1.0

private

Definition at line 55 of file networkgen.h.

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

• xtp/src/libxtp/tools/networkgen.h
• xtp/src/libxtp/tools/networkgen.cc