votca::xtp::MapChecker Class Reference

#include <mapchecker.h>

Inheritance diagram for votca::xtp::MapChecker:

Collaboration diagram for votca::xtp::MapChecker:

Public Member Functions
	MapChecker ()=default
	~MapChecker ()=default
std::string	Identify () const
	Calculator name.
bool	WriteToStateFile () const
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
std::string	AddSteptoFilename (const std::string &filename, Index step) const
std::string	AddStatetoFilename (const std::string &filename, QMState state) const
std::vector< QMState >	StringToStates (const std::string &states_string) const

Private Attributes
std::string	segmentfile_
std::string	qmfile_
std::string	mpfile_
std::string	mapfile_ = ""
std::vector< QMState >	qmstates_
std::vector< QMState >	mdstates_

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

Detailed Description

Definition at line 34 of file mapchecker.h.

Constructor & Destructor Documentation

MapChecker()

votca::xtp::MapChecker::MapChecker ( )

default

~MapChecker()

votca::xtp::MapChecker::~MapChecker ( )

default

Member Function Documentation

AddStatetoFilename()

std::string votca::xtp::MapChecker::AddStatetoFilename ( const std::string &  filename, QMState  state  ) const

private

Definition at line 79 of file mapchecker.h.

AddSteptoFilename()

std::string votca::xtp::MapChecker::AddSteptoFilename ( const std::string &  filename, Index  step  ) const

private

Definition at line 139 of file mapchecker.h.

Evaluate()

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

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 87 of file mapchecker.h.

Identify()

std::string votca::xtp::MapChecker::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 40 of file mapchecker.h.

ParseOptions()

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

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 63 of file mapchecker.h.

StringToStates()

std::vector< QMState > votca::xtp::MapChecker::StringToStates ( const std::string &  states_string ) const

private

WriteToStateFile()

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

inlinevirtual

Implements votca::xtp::QMCalculator.

Definition at line 41 of file mapchecker.h.

Member Data Documentation

mapfile_

std::string votca::xtp::MapChecker::mapfile_ = ""

private

Definition at line 57 of file mapchecker.h.

mdstates_

std::vector<QMState> votca::xtp::MapChecker::mdstates_

private

Definition at line 60 of file mapchecker.h.

mpfile_

std::string votca::xtp::MapChecker::mpfile_

private

Definition at line 56 of file mapchecker.h.

qmfile_

std::string votca::xtp::MapChecker::qmfile_

private

Definition at line 55 of file mapchecker.h.

qmstates_

std::vector<QMState> votca::xtp::MapChecker::qmstates_

private

Definition at line 59 of file mapchecker.h.

segmentfile_

std::string votca::xtp::MapChecker::segmentfile_

private

Definition at line 54 of file mapchecker.h.

---

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

• xtp/src/libxtp/calculators/mapchecker.h