ForceFields::MMFF::MMFFDfsbCollection Class Reference

#include <Params.h>

Public Member Functions
const std::pair< bool, const MMFFStbn * >	getMMFFDfsbParams (const unsigned int periodicTableRow1, const unsigned int periodicTableRow2, const unsigned int periodicTableRow3) const
	Looks up the parameters for a particular key and returns them.
	MMFFDfsbCollection (std::string mmffDfsb="")

Public Attributes
std::map< const unsigned int, std::map< const unsigned int, std::map< const unsigned int, MMFFStbn > > >	d_params
	the parameter 3D-map

Detailed Description

Definition at line 768 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFDfsbCollection()

ForceFields::MMFF::MMFFDfsbCollection::MMFFDfsbCollection

(

std::string

mmffDfsb = ""

)

Member Function Documentation

getMMFFDfsbParams()

const std::pair< bool, const MMFFStbn * > ForceFields::MMFF::MMFFDfsbCollection::getMMFFDfsbParams ( const unsigned int periodicTableRow1, const unsigned int periodicTableRow2, const unsigned int periodicTableRow3 ) const

inline

Looks up the parameters for a particular key and returns them.

Returns

a pointer to the MMFFStbn object, NULL on failure.

Definition at line 774 of file MMFF/Params.h.

Member Data Documentation

d_params

std::map<const unsigned int, std::map<const unsigned int, std::map<const unsigned int, MMFFStbn> > > ForceFields::MMFF::MMFFDfsbCollection::d_params

the parameter 3D-map

Definition at line 811 of file MMFF/Params.h.

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

• MMFF/Params.h