ForceFields::MMFF::MMFFOopCollection Class Reference

#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 723 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFOopCollection()

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

References d_params.

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 729 of file MMFF/Params.h.

References d_iAtomType, d_jAtomType, d_kAtomType, d_lAtomType, and d_params.

Member Data Documentation

d_iAtomType

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

atom type vector for atom i

Definition at line 809 of file MMFF/Params.h.

Referenced by operator()().

d_jAtomType

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

atom type vector for atom j

Definition at line 810 of file MMFF/Params.h.

Referenced by operator()().

d_kAtomType

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

atom type vector for atom k

Definition at line 811 of file MMFF/Params.h.

Referenced by operator()().

d_lAtomType

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

atom type vector for atom l

Definition at line 812 of file MMFF/Params.h.

Referenced by operator()().

d_params

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

the parameter vector

Definition at line 808 of file MMFF/Params.h.

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

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

• MMFF/Params.h