Class Scine::Utils::NormalModesContainer¶
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class
NormalModesContainer
¶ Class that holds the and manages the normal modes.
Public Functions
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int
size
() const¶ Returns the number of vibrational modes.
- Return
int Number of modes.
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void
add
(NormalMode mode)¶ Adds a normal mode to this container.
- Parameters
mode
: The mode to be added.
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const DisplacementCollection &
getMode
(int modeIndex) const¶ Returns a const reference of the vibrational mode with index modeIndex.
- Return
The mode with index modeIndex.
- Parameters
modeIndex
: The index of the mode required.
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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.
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std::vector<double>
getWaveNumbers
() const¶ Getter for the wave numbers corresponding to the vibrational modes.
- Return
std::vector<double> Vector of all wave numbers.
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int