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ForceFields::MMFF::MMFFPropCollection Class Reference

#include <Params.h>

Public Member Functions

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

Public Attributes

std::vector< MMFFPropd_params
 
std::vector< std::uint8_t > d_iAtomType
 the parameter vector More...
 

Detailed Description

Definition at line 203 of file MMFF/Params.h.

Constructor & Destructor Documentation

◆ MMFFPropCollection()

ForceFields::MMFF::MMFFPropCollection::MMFFPropCollection ( std::string  mmffProp = "")

Member Function Documentation

◆ operator()()

const MMFFProp* ForceFields::MMFF::MMFFPropCollection::operator() ( const unsigned int  atomType) const
inline

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

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

Definition at line 209 of file MMFF/Params.h.

Member Data Documentation

◆ d_iAtomType

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

the parameter vector

Definition at line 232 of file MMFF/Params.h.

◆ d_params

std::vector<MMFFProp> ForceFields::MMFF::MMFFPropCollection::d_params

Definition at line 231 of file MMFF/Params.h.


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