RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
ForceFields::MMFF::MMFFBndkCollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFBondoperator() (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< MMFFBondd_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 376 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFBndkCollection()

ForceFields::MMFF::MMFFBndkCollection::MMFFBndkCollection ( std::string  mmffBndk = "")

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 382 of file MMFF/Params.h.

Member Data Documentation

◆ d_iAtomicNum

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

atomic number vector for atom i

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

◆ d_jAtomicNum

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

atomic number vector for atom j

Definition at line 424 of file MMFF/Params.h.

◆ d_params

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

the parameter vector

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


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