ForceFields::MMFF::MMFFBondCollection Class Reference

#include <Params.h>

Public Member Functions
const MMFFBond *	operator() (const unsigned int bondType, const unsigned int atomType, const unsigned int nbrAtomType) const
	Looks up the parameters for a particular key and returns them.
	MMFFBondCollection (std::string mmffBond="")

Public Attributes
std::vector< MMFFBond >	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_bondType
	bond type vector for bond i-j

Detailed Description

Definition at line 309 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFBondCollection()

ForceFields::MMFF::MMFFBondCollection::MMFFBondCollection

(

std::string

mmffBond = ""

)

References d_params.

Member Function Documentation

operator()()

const MMFFBond * ForceFields::MMFF::MMFFBondCollection::operator() ( const unsigned int bondType, const unsigned int atomType, const unsigned int nbrAtomType ) const

inline

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

Returns

a pointer to the MMFFBond object, NULL on failure.

Definition at line 315 of file MMFF/Params.h.

References d_bondType, d_iAtomType, d_jAtomType, and d_params.

Member Data Documentation

d_bondType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFBondCollection::d_bondType

bond type vector for bond i-j

Definition at line 371 of file MMFF/Params.h.

Referenced by operator()().

d_iAtomType

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

atom type vector for atom i

Definition at line 369 of file MMFF/Params.h.

Referenced by operator()().

d_jAtomType

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

atom type vector for atom j

Definition at line 370 of file MMFF/Params.h.

Referenced by operator()().

d_params

std::vector<MMFFBond> ForceFields::MMFF::MMFFBondCollection::d_params

the parameter vector

Definition at line 368 of file MMFF/Params.h.

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

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

• MMFF/Params.h