Class Scine::Utils::NormalModesContainer¶

class NormalModesContainer¶

Class that holds the and manages the normal modes.

Public Functions

int size() const¶

Returns the number of vibrational modes.

void add(NormalMode mode)¶

Adds a normal mode to this container.

Parameters

const DisplacementCollection &getMode(int modeIndex) const¶

Returns a const reference of the vibrational mode with index modeIndex.

Return

The mode with index modeIndex.

Parameters

MolecularTrajectory getModeAsMolecularTrajectory(int modeIndex, const Utils::AtomCollection &structure, double scalingFactor) const¶

This function returns a molecular trajectory corresponding to a certain vibrational mode for visualization purposes.

Return

MolecularTrajectory The molecular trajectory representing the mode.

Parameters

modeIndex: The index of the mode required.
structure: The AtomCollection of the molecular structure of interest.
scalingFactor: The scaling factor applied to the mode to obtain the maximum displacement.

std::vector<double> getWaveNumbers() const¶

Getter for the wave numbers corresponding to the vibrational modes.