Inheritance diagram for votca::xtp::PairCalculator:

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Collaboration diagram for votca::xtp::PairCalculator:

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Public Member Functions
	PairCalculator ()
virtual	~PairCalculator ()
bool	EvaluateFrame (Topology *top)
virtual void	EvaluatePair (Topology top, QMPair pair)
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
void	setnThreads (Index nThreads)
	Sets number of threads to use.

Additional Inherited Members
Protected Member Functions inherited from votca::xtp::QMCalculator
virtual void	ParseOptions (const tools::Property &opt)=0
virtual bool	Evaluate (Topology &top)=0
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Definition at line 30 of file paircalculator.h.

Constructor & Destructor Documentation

votca::xtp::PairCalculator::PairCalculator ( )

inline

Definition at line 32 of file paircalculator.h.

virtual votca::xtp::PairCalculator::~PairCalculator ( )

inlinevirtual

Definition at line 33 of file paircalculator.h.

bool votca::xtp::PairCalculator::EvaluateFrame ( Topology * top )

Definition at line 39 of file paircalculator.h.

virtual void votca::xtp::PairCalculator::EvaluatePair	(	Topology *	top,
		QMPair *	pair )

inlinevirtual

Definition at line 36 of file paircalculator.h.

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