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ForceFields::MMFF::MMFFVdWCollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFVdWoperator() (const unsigned int atomType) const
 Looks up the parameters for a particular key and returns them. More...
 
 MMFFVdWCollection (std::string mmffVdW="")
 

Public Attributes

double power
 gets a pointer to the singleton MMFFVdWCollection More...
 
double B
 
double Beta
 
double DARAD
 
double DAEPS
 
std::vector< MMFFVdWd_params
 the parameter vector More...
 
std::vector< std::uint8_t > d_atomType
 

Detailed Description

Definition at line 1094 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFVdWCollection()

ForceFields::MMFF::MMFFVdWCollection::MMFFVdWCollection ( std::string  mmffVdW = "")

Member Function Documentation

◆ operator()()

const MMFFVdW* ForceFields::MMFF::MMFFVdWCollection::operator() ( const unsigned int  atomType) const
inline

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

Returns
a pointer to the MMFFVdW object, NULL on failure.

Definition at line 1106 of file MMFF/Params.h.

Member Data Documentation

◆ B

double ForceFields::MMFF::MMFFVdWCollection::B

Definition at line 1098 of file MMFF/Params.h.

◆ Beta

double ForceFields::MMFF::MMFFVdWCollection::Beta

Definition at line 1099 of file MMFF/Params.h.

◆ d_atomType

std::vector<std::uint8_t> ForceFields::MMFF::MMFFVdWCollection::d_atomType

Definition at line 1129 of file MMFF/Params.h.

◆ d_params

std::vector<MMFFVdW> ForceFields::MMFF::MMFFVdWCollection::d_params

the parameter vector

Definition at line 1128 of file MMFF/Params.h.

◆ DAEPS

double ForceFields::MMFF::MMFFVdWCollection::DAEPS

Definition at line 1101 of file MMFF/Params.h.

◆ DARAD

double ForceFields::MMFF::MMFFVdWCollection::DARAD

Definition at line 1100 of file MMFF/Params.h.

◆ power

double ForceFields::MMFF::MMFFVdWCollection::power

gets a pointer to the singleton MMFFVdWCollection

Definition at line 1097 of file MMFF/Params.h.


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