ForceFields::MMFF::MMFFCovRadPauEleCollection Class Reference

#include <Params.h>

Public Member Functions
const MMFFCovRadPauEle *	operator() (const unsigned int atomicNum) const
	Looks up the parameters for a particular key and returns them. More...
	MMFFCovRadPauEleCollection (std::string mmffCovRadPauEle="")

Public Attributes
std::vector< MMFFCovRadPauEle >	d_params
	the parameter vector More...
std::vector< std::uint8_t >	d_atomicNum
	the atomic number vector More...

Detailed Description

Definition at line 520 of file MMFF/Params.h.

Constructor & Destructor Documentation

MMFFCovRadPauEleCollection()

ForceFields::MMFF::MMFFCovRadPauEleCollection::MMFFCovRadPauEleCollection

(

std::string

mmffCovRadPauEle = ""

)

Member Function Documentation

operator()()

const MMFFCovRadPauEle * ForceFields::MMFF::MMFFCovRadPauEleCollection::operator() ( const unsigned int  atomicNum ) const

inline

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

Returns

a pointer to the MMFFCovRadPauEle object, NULL on failure.

Definition at line 526 of file MMFF/Params.h.

Member Data Documentation

d_atomicNum

std::vector<std::uint8_t> ForceFields::MMFF::MMFFCovRadPauEleCollection::d_atomicNum

the atomic number vector

Definition at line 550 of file MMFF/Params.h.

d_params

std::vector<MMFFCovRadPauEle> ForceFields::MMFF::MMFFCovRadPauEleCollection::d_params

the parameter vector

Definition at line 549 of file MMFF/Params.h.

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

• MMFF/Params.h