:autogenerated: analysis.vibrational ======================================= .. automodule:: PQAnalysis.analysis.vibrational Submodules ---------- .. toctree:: :maxdepth: 1 PQAnalysis.analysis.vibrational.api PQAnalysis.analysis.vibrational.exceptions PQAnalysis.analysis.vibrational.vibrational_analysis PQAnalysis.analysis.vibrational.vibrational_input_file_reader Summary ------- ``__all__`` Classes: .. list-table:: * - :class:`VibrationalAnalysisInputFileReader ` - A class to read input files for vibrational analysis. * - :class:`VibrationalAnalysisResult ` - Result container for a vibrational analysis. ``__all__`` Functions: .. list-table:: * - :func:`calculate ` - Calculate wavenumbers, force constants, reduced masses and normal modes. * - :func:`read_hessian_file ` - Read a plain square Hessian matrix. * - :func:`select_mode_indices ` - Select mode indices from a user-facing one-based mode selection. * - :func:`vibrations ` - Run vibrational analysis from an input file. * - :func:`write_calculate_output ` - Write the tabular vibrational analysis output. * - :func:`write_extxyz_modes ` - Write selected normal modes to one extended XYZ file. * - :func:`write_normal_modes ` - Write normal modes in matrix form. * - :func:`write_xyz_modes ` - Write one sinusoidal XYZ trajectory per selected normal mode.