ForceFields::MMFF::MMFFBndkCollection Class Reference

#include <Params.h>

Public Member Functions
const MMFFBond *	operator() (const int atomicNum, const int nbrAtomicNum) const
	Looks up the parameters for a particular key and returns them.
	MMFFBndkCollection (std::string mmffBndk="")

Public Attributes
std::vector< MMFFBond >	d_params
	the parameter vector
std::vector< std::uint8_t >	d_iAtomicNum
	atomic number vector for atom i
std::vector< std::uint8_t >	d_jAtomicNum
	atomic number vector for atom j

Detailed Description

Definition at line 375 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFBndkCollection()

ForceFields::MMFF::MMFFBndkCollection::MMFFBndkCollection

(

std::string

mmffBndk = ""

)

References d_params.

Member Function Documentation

operator()()

const MMFFBond * ForceFields::MMFF::MMFFBndkCollection::operator() ( const int atomicNum, const int nbrAtomicNum ) const

inline

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

Returns

a pointer to the MMFFBndk object, NULL on failure.

Definition at line 381 of file MMFF/Params.h.

References d_iAtomicNum, d_jAtomicNum, and d_params.

Member Data Documentation

d_iAtomicNum

std::vector<std::uint8_t> ForceFields::MMFF::MMFFBndkCollection::d_iAtomicNum

atomic number vector for atom i

Definition at line 422 of file MMFF/Params.h.

Referenced by operator()().

d_jAtomicNum

std::vector<std::uint8_t> ForceFields::MMFF::MMFFBndkCollection::d_jAtomicNum

atomic number vector for atom j

Definition at line 423 of file MMFF/Params.h.

Referenced by operator()().

d_params

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

the parameter vector

Definition at line 421 of file MMFF/Params.h.

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

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

• MMFF/Params.h