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321 | class AnalysisClasses(Enum):
"""Enum containing various Multiwfn analysis groups."""
# =========================================================================
# Category definitions
# =========================================================================
CHARGES = [
Menu.HIRSHFELD_CHARGE,
Menu.VDD_POPULATION,
Menu.MULLIKEN_POPULATION,
Menu.LOWDIN_POPULATION,
Menu.SCPA_POPULATION,
Menu.STOUT_POLITZER_POPULATION,
Menu.BICKELHAUPT_POPULATION,
Menu.BECKE_CHARGE,
Menu.ADCH_CHARGE,
Menu.CHELPG_CHARGE,
Menu.MK_CHARGE,
Menu.AIM_CHARGE,
Menu.HIRSHFELD_I_CHARGE,
Menu.CM5_CHARGE,
Menu.EEM_CHARGE,
Menu.RESP_CHARGE,
Menu.GASTEIGER_CHARGE,
Menu.MBIS_CHARGE,
Menu.DDEC_CHARGE,
]
BOND_ORDERS = [
Menu.MAYER_BOND_ORDER,
Menu.MULTICENTER_BOND_ORDER,
Menu.MULTICENTER_BOND_ORDER_NAO,
Menu.WIBERG_BOND_ORDER,
Menu.MULLIKEN_BOND_ORDER,
Menu.MULLIKEN_BOND_ORDER_DECOMPOSE,
Menu.ORBITAL_PERTURBED_MAYER,
Menu.FUZZY_BOND_ORDER,
Menu.LAPLACIAN_BOND_ORDER,
Menu.WIBERG_DECOMPOSITION,
Menu.IBSI_ANALYSIS,
Menu.AV1245_INDEX,
]
TOPOLOGY = [
Menu.TOPOLOGY_SEARCH_CPS,
Menu.TOPOLOGY_GENERATE_PATHS,
Menu.TOPOLOGY_INTERBASIN_SURFACES,
Menu.TOPOLOGY_ANALYSIS_COMPLETE,
Menu.TOPOLOGY_ESP_ANALYSIS,
Menu.TOPOLOGY_LOL_ANALYSIS,
Menu.TOPOLOGY_ELF_ANALYSIS,
Menu.TOPOLOGY_LAPLACIAN_ANALYSIS,
Menu.TOPOLOGY_SEARCH_BCP,
Menu.TOPOLOGY_SEARCH_RCP,
Menu.TOPOLOGY_SEARCH_CCP,
]
WEAK_INTERACTIONS = [
Menu.NCI_ANALYSIS,
Menu.NCI_PROMOLECULAR,
Menu.ANCI_ANALYSIS,
Menu.IRI_ANALYSIS,
Menu.DORI_ANALYSIS,
Menu.VDW_POTENTIAL,
Menu.IGM_ANALYSIS,
Menu.IGMH_ANALYSIS,
Menu.AIGM_ANALYSIS,
Menu.MIGM_ANALYSIS,
Menu.AMIGM_ANALYSIS,
]
SPECTRA = [
Menu.PLOT_IR_SPECTRUM,
Menu.PLOT_RAMAN_SPECTRUM,
Menu.PLOT_UV_VIS_SPECTRUM,
Menu.PLOT_ECD_SPECTRUM,
Menu.PLOT_VCD_SPECTRUM,
Menu.PLOT_ROA_SPECTRUM,
Menu.PLOT_NMR_SPECTRUM,
Menu.PLOT_FLUORESCENCE_SPECTRUM,
Menu.PLOT_PVS,
Menu.PREDICT_COLOR,
]
SURFACES = [
Menu.SURFACE_ANALYSIS_ESP,
Menu.SURFACE_ANALYSIS_ALIE,
Menu.SURFACE_AREA_VOLUME,
Menu.BECKE_SURFACE,
Menu.HIRSHFELD_SURFACE,
Menu.SURFACE_EXTREMA,
Menu.HIRSHFELD_SURFACE_FINGERPRINT,
]
AROMATICITY = [
Menu.AICD_ANALYSIS,
Menu.NICS_POINT,
Menu.ICSS_ANALYSIS,
Menu.NICS_SCAN,
Menu.BIRD_INDEX,
Menu.HOMA_INDEX,
Menu.HOMAC_HOMER,
Menu.STANGER_INDEX,
Menu.NICS_1D_SCAN,
Menu.NICS_2D_MAP,
]
CDFT = [
Menu.CDFT_ANALYSIS,
Menu.FUKUI_FUNCTION,
Menu.DUAL_DESCRIPTOR,
Menu.CONDENSED_FUKUI,
Menu.LOCAL_HARDNESS,
Menu.LOCAL_IONIZATION_ENERGY,
]
DOS = [
Menu.PLOT_DOS,
Menu.PLOT_PDOS,
Menu.PLOT_OPDOS,
Menu.PLOT_LDOS,
Menu.PLOT_PHOTOELECTRON_SPECTRUM,
Menu.PLOT_COHP,
]
BASIN = [
Menu.BASIN_ANALYSIS_AIM,
Menu.BASIN_ANALYSIS_ELF,
Menu.BASIN_INTEGRATE_PROPERTY,
Menu.BASIN_ANALYSIS_ESP,
Menu.BASIN_ANALYSIS_LOL,
Menu.BASIN_ANALYSIS_LOL_ALPHA,
Menu.BASIN_ANALYSIS_CUSTOM,
]
EXCITATION = [
Menu.HOLE_ELECTRON_ANALYSIS,
Menu.TRANSITION_DENSITY_MATRIX,
Menu.CHARGE_TRANSFER_ANALYSIS,
Menu.DELTA_R_INDEX,
Menu.TRANSITION_DIPOLE_MOMENTS,
Menu.GENERATE_NTO,
Menu.IFCT_ANALYSIS,
Menu.LAMBDA_INDEX,
Menu.CTS_ANALYSIS,
Menu.CONDITIONAL_DENSITY,
]
CUBES = [
Menu.CUBE_DENSITY,
Menu.CUBE_SPIN_DENSITY,
Menu.CUBE_ELF,
Menu.CUBE_LOL,
Menu.CUBE_ESP,
Menu.CUBE_LAPLACIAN,
Menu.CUBE_GRADIENT_NORM,
Menu.CUBE_KINETIC_G,
Menu.CUBE_KINETIC_K,
Menu.CUBE_ALIE,
Menu.CUBE_RDG,
Menu.CUBE_SIGN_LAMBDA2_RHO,
Menu.CUBE_SOURCE_FUNCTION,
Menu.CUBE_ORBITAL_WAVEFUNCTION,
Menu.CUBE_FUKUI_MINUS,
Menu.CUBE_FUKUI_PLUS,
Menu.CUBE_DUAL_DESCRIPTOR,
Menu.CUBE_PROMOLECULAR_DENSITY,
Menu.CUBE_DEFORMATION_DENSITY,
Menu.CUBE_DENSITY_HIGH,
Menu.CUBE_ESP_HIGH,
Menu.CUBE_ELF_HIGH,
]
ORBITAL_COMPOSITION = [
Menu.ORBITAL_COMPOSITION_MULLIKEN,
Menu.ORBITAL_COMPOSITION_SCPA,
Menu.ORBITAL_COMPOSITION_STOUT_POLITZER,
Menu.ORBITAL_COMPOSITION_FRAGMENT_MULLIKEN,
Menu.ORBITAL_COMPOSITION_FRAGMENT_STOUT,
Menu.ORBITAL_COMPOSITION_FRAGMENT_SCPA,
Menu.ORBITAL_COMPOSITION_NAO,
Menu.ORBITAL_COMPOSITION_HIRSHFELD,
Menu.ORBITAL_COMPOSITION_BECKE,
Menu.LOBA_OXIDATION_STATE,
]
ORBITAL_LOCALIZATION = [
Menu.BOYS_LOCALIZATION,
Menu.PIPEK_MEZEY_LOCALIZATION,
]
FUZZY_SPACE = [
Menu.FUZZY_INTEGRATE_PROPERTY,
Menu.ATOMIC_DIPOLE_MOMENTS,
Menu.ATOMIC_OVERLAP_MATRIX,
Menu.LOCALIZATION_DELOCALIZATION_INDEX,
Menu.PDI_AROMATICITY,
Menu.FLU_AROMATICITY,
Menu.FLU_PI_AROMATICITY,
Menu.FUZZY_INTEGRATE_OVERLAP,
Menu.CONDENSED_LINEAR_RESPONSE,
Menu.PARA_LINEAR_RESPONSE,
Menu.MULTICENTER_DI,
Menu.ITA_AROMATICITY,
Menu.ATOMIC_VOLUME_POLARIZABILITY,
Menu.IFDI_ANALYSIS,
]
EDA = [
Menu.EDA_FF,
Menu.EDA_SBL,
Menu.SOBEDA_ANALYSIS,
Menu.DISPERSION_ATOMIC_CONTRIBUTION,
]
POLARIZABILITY = [
Menu.PARSE_POLARIZABILITY,
Menu.SOS_POLARIZABILITY,
Menu.POLARIZABILITY_DENSITY,
Menu.UNIT_SPHERE_POLARIZABILITY,
]
WAVEFUNCTION = [
Menu.CHECK_WAVEFUNCTION,
Menu.PRINT_ORBITAL_INFO,
Menu.PRINT_GTF_INFO,
Menu.PRINT_BASIS_INFO,
Menu.PRINT_DENSITY_MATRIX,
Menu.PRINT_OVERLAP_MATRIX,
Menu.MODIFY_OCCUPATION,
Menu.DELETE_INNER_ORBITALS,
]
LINE_PLOTS = [
Menu.LINE_ESP,
Menu.LINE_ELECTRON_DENSITY,
Menu.LINE_LAPLACIAN,
Menu.LINE_ELF,
Menu.LINE_LOL,
Menu.LINE_RDG,
Menu.LINE_SPIN_DENSITY,
Menu.LINE_GRADIENT_NORM,
Menu.LINE_KINETIC_G,
Menu.LINE_KINETIC_K,
Menu.LINE_ALIE,
Menu.LINE_SOURCE_FUNCTION,
]
PLANE_MAPS = [
Menu.PLANE_MAP_DENSITY,
Menu.PLANE_MAP_ESP,
Menu.PLANE_MAP_ELF,
Menu.PLANE_MAP_LOL,
Menu.PLANE_MAP_GRADIENT,
Menu.PLANE_MAP_LAPLACIAN,
Menu.PLANE_MAP_SPIN_DENSITY,
Menu.PLANE_MAP_RDG,
Menu.PLANE_MAP_SIGN_LAMBDA2_RHO,
Menu.PLANE_MAP_ALIE,
Menu.PLANE_MAP_KINETIC_G,
Menu.PLANE_MAP_KINETIC_K,
Menu.PLANE_MAP_SOURCE_FUNCTION,
Menu.PLANE_MAP_ORBITAL_WAVEFUNCTION,
Menu.PLANE_MAP_FUKUI_MINUS,
Menu.PLANE_MAP_FUKUI_PLUS,
Menu.PLANE_MAP_DUAL_DESCRIPTOR,
Menu.PLANE_MAP_DEFORMATION_DENSITY,
Menu.PLANE_MAP_PROMOLECULAR_DENSITY,
]
# =========================================================================
# Helpers for listing
# =========================================================================
@classmethod
def list_categories(cls) -> list[str]:
"""List available analysis categories."""
return [category.name for category in cls]
@classmethod
def list_analyses(cls, category: str | None = None) -> list[Menu]:
"""List available analyses, optionally filtered by category."""
if category is not None:
if category not in [cat.name for cat in cls]:
raise ValueError(f"Unknown category: {category}")
else:
analyses = []
for analysis in cls:
if analysis.name.upper() in category.upper():
analyses.extend(analysis.value)
return analyses
else:
analyses = []
for analysis in cls:
analyses.extend(analysis.value)
return analyses
@classmethod
def find_category(
cls,
menu: str,
) -> str | None:
"""Find which category a menu belongs to."""
for analysis in cls:
if menu in analysis.value:
return analysis.name
return None
|