votca::xtp::Partialcharges Class Reference

#include <partialcharges.h>

Inheritance diagram for votca::xtp::Partialcharges:

Collaboration diagram for votca::xtp::Partialcharges:

Public Member Functions
	Partialcharges ()=default
	~Partialcharges ()=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	orbfile_
std::string	output_file_
tools::Property	esp_options_
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

Definition at line 39 of file partialcharges.h.

Constructor & Destructor Documentation

Partialcharges()

votca::xtp::Partialcharges::Partialcharges ( )

default

~Partialcharges()

votca::xtp::Partialcharges::~Partialcharges ( )

default

Member Function Documentation

Identify()

std::string votca::xtp::Partialcharges::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 44 of file partialcharges.h.

ParseOptions()

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

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 58 of file partialcharges.h.

Run()

bool votca::xtp::Partialcharges::Run ( )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 67 of file partialcharges.h.

Member Data Documentation

esp_options_

tools::Property votca::xtp::Partialcharges::esp_options_

private

Definition at line 53 of file partialcharges.h.

log_

Logger votca::xtp::Partialcharges::log_

private

Definition at line 55 of file partialcharges.h.

orbfile_

std::string votca::xtp::Partialcharges::orbfile_

private

Definition at line 51 of file partialcharges.h.

output_file_

std::string votca::xtp::Partialcharges::output_file_

private

Definition at line 52 of file partialcharges.h.

---

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

• xtp/src/libxtp/tools/partialcharges.h