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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 685 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 691 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 721 of file MMFF/Params.h.


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