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.
	MMFFAromCollection (const std::vector< std::uint8_t > *mmffArom=nullptr)

Public Attributes
std::vector< std::uint8_t >	d_params
	the aromatic type vector

Detailed Description

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

Constructor & Destructor Documentation

MMFFAromCollection()

ForceFields::MMFF::MMFFAromCollection::MMFFAromCollection

(

const std::vector< 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 170 of file MMFF/Params.h.

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

• MMFF/Params.h