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ForceFields::MMFF::MMFFAromCollection Class Reference

#include <Params.h>

Public Member Functions

bool isMMFFAromatic (const unsigned int atomType) const
 Looks up the parameters for a particular key and returns them. More...
 
 MMFFAromCollection (const std::uint8_t mmffArom[]=nullptr)
 

Public Attributes

std::vector< std::uint8_t > d_params
 the aromatic type vector More...
 

Detailed Description

Definition at line 158 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFAromCollection()

ForceFields::MMFF::MMFFAromCollection::MMFFAromCollection ( const std::uint8_t  mmffArom[] = nullptr)

Member Function Documentation

◆ isMMFFAromatic()

bool ForceFields::MMFF::MMFFAromCollection::isMMFFAromatic ( const unsigned int  atomType) const
inline

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

Returns
a pointer to the MMFFArom object, NULL on failure.

Definition at line 164 of file MMFF/Params.h.

Member Data Documentation

◆ d_params

std::vector<std::uint8_t> ForceFields::MMFF::MMFFAromCollection::d_params

the aromatic type vector

Definition at line 172 of file MMFF/Params.h.


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