#include <Params.h>

Public Member Functions
const MMFFVdW *	operator() (const unsigned int atomType) const
	Looks up the parameters for a particular key and returns them.

	MMFFVdWCollection (std::string mmffVdW="")

Public Attributes
double	power
	gets a pointer to the singleton MMFFVdWCollection

double	B

double	Beta

double	DARAD

double	DAEPS

std::vector< MMFFVdW >	d_params
	the parameter vector

std::vector< std::uint8_t >	d_atomType
	atom type vector

Detailed Description

Definition at line 960 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFVdWCollection()

ForceFields::MMFF::MMFFVdWCollection::MMFFVdWCollection ( std::string mmffVdW = "" )

References d_params.

Member Function Documentation

◆ operator()()

const MMFFVdW * ForceFields::MMFF::MMFFVdWCollection::operator() ( const unsigned int atomType ) const

inline

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

Returns: a pointer to the MMFFVdW object, NULL on failure.

Definition at line 972 of file MMFF/Params.h.

References d_atomType, and d_params.

Member Data Documentation

◆ B

double ForceFields::MMFF::MMFFVdWCollection::B

Definition at line 964 of file MMFF/Params.h.

◆ Beta

double ForceFields::MMFF::MMFFVdWCollection::Beta

Definition at line 965 of file MMFF/Params.h.

◆ d_atomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFVdWCollection::d_atomType

atom type vector

Definition at line 990 of file MMFF/Params.h.

Referenced by operator()().

◆ d_params

std::vector<MMFFVdW> ForceFields::MMFF::MMFFVdWCollection::d_params

the parameter vector

Definition at line 989 of file MMFF/Params.h.

Referenced by MMFFVdWCollection(), and operator()().

◆ DAEPS

double ForceFields::MMFF::MMFFVdWCollection::DAEPS

Definition at line 967 of file MMFF/Params.h.

◆ DARAD

double ForceFields::MMFF::MMFFVdWCollection::DARAD

Definition at line 966 of file MMFF/Params.h.

◆ power

double ForceFields::MMFF::MMFFVdWCollection::power

gets a pointer to the singleton MMFFVdWCollection

Definition at line 963 of file MMFF/Params.h.

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

MMFF/Params.h

Public Member Functions

Public Attributes