#include <Params.h>

Public Member Functions
const MMFFOop *	operator() (const MMFFDefCollection *mmffDef, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType, const unsigned int lAtomType) const
	Looks up the parameters for a particular key and returns them.

	MMFFOopCollection (const bool isMMFFs, std::string mmffOop="")

Public Attributes
std::vector< MMFFOop >	d_params
	the parameter vector

std::vector< std::uint8_t >	d_iAtomType
	atom type vector for atom i

std::vector< std::uint8_t >	d_jAtomType
	atom type vector for atom j

std::vector< std::uint8_t >	d_kAtomType
	atom type vector for atom k

std::vector< std::uint8_t >	d_lAtomType
	atom type vector for atom l

Detailed Description

Definition at line 814 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFOopCollection()

ForceFields::MMFF::MMFFOopCollection::MMFFOopCollection	(	const bool	isMMFFs,
		std::string	mmffOop = "" )

Member Function Documentation

◆ operator()()

const MMFFOop * ForceFields::MMFF::MMFFOopCollection::operator()	(	const MMFFDefCollection *	mmffDef,
		const unsigned int	iAtomType,
		const unsigned int	jAtomType,
		const unsigned int	kAtomType,
		const unsigned int	lAtomType ) const

inline

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

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

Definition at line 820 of file MMFF/Params.h.

Member Data Documentation

◆ d_iAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFOopCollection::d_iAtomType

atom type vector for atom i

Definition at line 917 of file MMFF/Params.h.

◆ d_jAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFOopCollection::d_jAtomType

atom type vector for atom j

Definition at line 918 of file MMFF/Params.h.

◆ d_kAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFOopCollection::d_kAtomType

atom type vector for atom k

Definition at line 919 of file MMFF/Params.h.

◆ d_lAtomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFOopCollection::d_lAtomType

atom type vector for atom l

Definition at line 920 of file MMFF/Params.h.

◆ d_params

std::vector<MMFFOop> ForceFields::MMFF::MMFFOopCollection::d_params

the parameter vector

Definition at line 916 of file MMFF/Params.h.

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

MMFF/Params.h

Public Member Functions

Public Attributes