votca::xtp::Log2Mps Class Reference

#include <log2mps.h>

Inheritance diagram for votca::xtp::Log2Mps:

Collaboration diagram for votca::xtp::Log2Mps:

Public Member Functions
	Log2Mps ()=default
	~Log2Mps ()=default
std::string	Identify () const
	Calculator name.
Public Member Functions inherited from votca::xtp::QMTool
	QMTool ()=default
	~QMTool () override=default
std::string	Identify () const override=0
	Calculator name.
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
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	Run ()
virtual bool	Run ()=0
virtual void	ParseOptions (const tools::Property &opt)=0

Private Attributes
std::string	package_
std::string	logfile_
std::string	mpsfile_

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

Definition at line 35 of file log2mps.h.

Constructor & Destructor Documentation

Log2Mps()

votca::xtp::Log2Mps::Log2Mps ( )

default

~Log2Mps()

votca::xtp::Log2Mps::~Log2Mps ( )

default

Member Function Documentation

Identify()

std::string votca::xtp::Log2Mps::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::QMTool.

Definition at line 40 of file log2mps.h.

ParseOptions()

void votca::xtp::Log2Mps::ParseOptions ( const tools::Property &  user_options )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 52 of file log2mps.h.

Run()

bool votca::xtp::Log2Mps::Run ( )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 73 of file log2mps.h.

Member Data Documentation

logfile_

std::string votca::xtp::Log2Mps::logfile_

private

Definition at line 48 of file log2mps.h.

mpsfile_

std::string votca::xtp::Log2Mps::mpsfile_

private

Definition at line 49 of file log2mps.h.

package_

std::string votca::xtp::Log2Mps::package_

private

Definition at line 47 of file log2mps.h.

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

• xtp/src/libxtp/tools/log2mps.h