RDKit: ForceFields::MMFF::MMFFDefCollection Class Reference

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Public Member Functions | Public Attributes | List of all members
ForceFields::MMFF::MMFFDefCollection Class Reference

`#include <Params.h>`

## Public Member Functions
const MMFFDef * | operator() (const unsigned int atomType) const
| Looks up the parameters for a particular key and returns them.
| MMFFDefCollection (std::string mmffDef="")

## Public Attributes
std::vector< MMFFDef > | d_params
| the parameter vector

## Detailed Description

Definition at line 165 of file MMFF/Params.h.

## Constructor & Destructor Documentation

## ◆ MMFFDefCollection()

ForceFields::MMFF::MMFFDefCollection::MMFFDefCollection | ( | std::string | mmffDef = "" | ) |

References d_params.

## Member Function Documentation

## ◆ operator()()

const MMFFDef * ForceFields::MMFF::MMFFDefCollection::operator() | ( | const unsigned int | atomType | ) | const
| inline

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

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

Definition at line 171 of file MMFF/Params.h.

References d_params.

## Member Data Documentation

## ◆ d_params

std::vector<MMFFDef> ForceFields::MMFF::MMFFDefCollection::d_params

the parameter vector

Definition at line 187 of file MMFF/Params.h.

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

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

- MMFF/Params.h