pyfrag_plotter

• pyfrag_plotter package
  • Subpackages
    • pyfrag_plotter.config package
      • Submodules
      • pyfrag_plotter.config.config_handler module
      • pyfrag_plotter.config.validate module
      • Module contents
    • pyfrag_plotter.input package
      • Submodules
      • pyfrag_plotter.input.pyfrag_files module
      • pyfrag_plotter.input.read_inputfile module
      • pyfrag_plotter.input.read_resultsfile module
      • Module contents
    • pyfrag_plotter.plot package
      • Submodules
      • pyfrag_plotter.plot.plot_details module
      • pyfrag_plotter.plot.plotter module
      • Module contents
  • Submodules
  • pyfrag_plotter.errors module
    • PyFragConfigError
    • PyFragConfigValidationError
    • PyFragError
    • PyFragInputError
    • PyFragInterpolationError
    • PyFragResultsObjectError
    • PyFragResultsProcessingError
    • PyFragResultsProcessingWarning
  • pyfrag_plotter.interpolate module
    • interpolate_data()
    • interpolate_plot()
    • remove_duplicate_x_values()
  • pyfrag_plotter.processing_funcs module
    • process_results_file()
    • remove_dispersion_term()
    • remove_duplicate_x_values_dataframe()
    • remove_outliers()
    • trim_data()
  • pyfrag_plotter.pyfrag_object module
    • AvailableTerms
      • AvailableTerms.ANGLE
      • AvailableTerms.BONDLENGTH
      • AvailableTerms.DIHEDRAL
      • AvailableTerms.DISP
      • AvailableTerms.ELSTAT
      • AvailableTerms.ENERGY_TOTAL
      • AvailableTerms.FRAG1_STRAIN
      • AvailableTerms.FRAG2_STRAIN
      • AvailableTerms.INT
      • AvailableTerms.IRREPOI
      • AvailableTerms.OI
      • AvailableTerms.ORBITALENERGY
      • AvailableTerms.OVERLAP
      • AvailableTerms.PAULI
      • AvailableTerms.POPULATION
      • AvailableTerms.STRAIN_TOTAL
      • AvailableTerms.VDD
    • BondAngle
      • BondAngle.atom1
      • BondAngle.atom2
      • BondAngle.bondangle
      • BondAngle.label()
    • Bondlength
      • Bondlength.atom1
      • Bondlength.atom2
      • Bondlength.bondlength
      • Bondlength.label()
    • DihedralAngle
      • DihedralAngle.atom1
      • DihedralAngle.atom2
      • DihedralAngle.atom3
      • DihedralAngle.dihedralangle
      • DihedralAngle.label()
    • Irrep
      • Irrep.irrep
      • Irrep.label()
    • OrbitalEnergy
      • OrbitalEnergy.frag
      • OrbitalEnergy.irrep
      • OrbitalEnergy.label()
      • OrbitalEnergy.orbital
    • Overlap
      • Overlap.frag1_irrep
      • Overlap.frag1_orb
      • Overlap.frag2_irrep
      • Overlap.frag2_orb
      • Overlap.label()
    • Population
      • Population.frag
      • Population.irrep
      • Population.label()
      • Population.orbital
    • Property
      • Property.label
    • PyFragResultsObject
      • PyFragResultsObject.name
      • PyFragResultsObject.dataframe
      • PyFragResultsObject.extra_strain
      • PyFragResultsObject.bondlength
      • PyFragResultsObject.angle
      • PyFragResultsObject.dihedral
      • PyFragResultsObject.overlap
      • PyFragResultsObject.population
      • PyFragResultsObject.orbitalenergy
      • PyFragResultsObject.vdd
      • PyFragResultsObject.irrep
      • PyFragResultsObject.angle
      • PyFragResultsObject.bondlength
      • PyFragResultsObject.dataframe
      • PyFragResultsObject.dihedral
      • PyFragResultsObject.extra_strain
      • PyFragResultsObject.get_calculation_index_closest_to_irc_point()
      • PyFragResultsObject.get_data_of_key()
      • PyFragResultsObject.get_peak_index()
      • PyFragResultsObject.get_plot_labels()
      • PyFragResultsObject.get_x_axis()
      • PyFragResultsObject.irrep
      • PyFragResultsObject.name
      • PyFragResultsObject.orbitalenergy
      • PyFragResultsObject.overlap
      • PyFragResultsObject.population
      • PyFragResultsObject.vdd
    • VDD
      • VDD.atom
      • VDD.label()
    • create_pyfrag_object_from_dir()
    • create_pyfrag_object_from_processed_files()
  • Module contents
    • initialize_pyfrag_plotter()