Molassembler  3.0.0
Molecule graph and conformer library
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Scine::Molassembler::AngstromPositions Class Reference

A wrapper class around Utils' PositionCollection to emphasize that the positions stored therein are in Angstrom. More...

#include <AngstromPositions.h>

Public Member Functions

 AngstromPositions ()=default
 Default ctor.
 
 AngstromPositions (unsigned N)
 Preallocate space for N positions.
 
 AngstromPositions (const Utils::PositionCollection &pos, LengthUnit lengthUnit=LengthUnit::Bohr)
 Convert from a Utils::PositionCollection.
 
Utils::PositionCollection getBohr () const
 Fetch a bohr representation of the wrapped positions.
 

Data Fields

Utils::PositionCollection positions
 Positions in angstrom units.
 

Detailed Description

A wrapper class around Utils' PositionCollection to emphasize that the positions stored therein are in Angstrom.


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