votca::xtp::NetworkFit Class Reference

Fits a stochastic network model (StochasticNetworkFit) to a state file and writes the parameter file for networkgen. More...

#include <networkfit.h>

Inheritance diagram for votca::xtp::NetworkFit:

Collaboration diagram for votca::xtp::NetworkFit:

Public Member Functions
	NetworkFit ()=default
	~NetworkFit () 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	statefile_
Index	frame_ = -1
std::string	parameterfile_
std::string	statsfile_
std::string	energyfile_
StochasticNetworkFit::Settings	settings_
Index	validate_ = 4
bool	find_traps_ = true
TrapFinder::Settings	traps_
double	temperature_ = 300.0
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

Fits a stochastic network model (StochasticNetworkFit) to a state file and writes the parameter file for networkgen.

Definition at line 37 of file networkfit.h.

Constructor & Destructor Documentation

NetworkFit()

votca::xtp::NetworkFit::NetworkFit ( )

default

~NetworkFit()

votca::xtp::NetworkFit::~NetworkFit ( )

overridedefault

Member Function Documentation

Identify()

std::string votca::xtp::NetworkFit::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 42 of file networkfit.h.

ParseOptions()

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

overrideprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 109 of file networkfit.cc.

Run()

bool votca::xtp::NetworkFit::Run ( )

overrideprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 158 of file networkfit.cc.

Member Data Documentation

energyfile_

std::string votca::xtp::NetworkFit::energyfile_

private

Definition at line 53 of file networkfit.h.

find_traps_

bool votca::xtp::NetworkFit::find_traps_ = true

private

Definition at line 56 of file networkfit.h.

frame_

Index votca::xtp::NetworkFit::frame_ = -1

private

Definition at line 50 of file networkfit.h.

log_

Logger votca::xtp::NetworkFit::log_

private

Definition at line 59 of file networkfit.h.

parameterfile_

std::string votca::xtp::NetworkFit::parameterfile_

private

Definition at line 51 of file networkfit.h.

settings_

StochasticNetworkFit::Settings votca::xtp::NetworkFit::settings_

private

Definition at line 54 of file networkfit.h.

statefile_

std::string votca::xtp::NetworkFit::statefile_

private

Definition at line 49 of file networkfit.h.

statsfile_

std::string votca::xtp::NetworkFit::statsfile_

private

Definition at line 52 of file networkfit.h.

temperature_

double votca::xtp::NetworkFit::temperature_ = 300.0

private

Definition at line 58 of file networkfit.h.

traps_

TrapFinder::Settings votca::xtp::NetworkFit::traps_

private

Definition at line 57 of file networkfit.h.

validate_

Index votca::xtp::NetworkFit::validate_ = 4

private

Definition at line 55 of file networkfit.h.

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

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