Index

_

__init__() (hqs_nmr.analysis.autoshift.HardcodedAnnealingAutoshiftParameters method) (hqs_nmr.analysis.autoshift.HardcodedAutoadjustParameters method) (hqs_nmr.analysis.autoshift.HardcodedPeakMatchingAutoshiftParameters method) (hqs_nmr.analysis.mixtures.FindRatioOptions method) (hqs_nmr.analysis.mixtures.FindRatioResult method) (hqs_nmr.analysis.montecarlo.HardcodedSAMultiscaleParameters method) (hqs_nmr.analysis.montecarlo.SimulatedAnnealingResults method) (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow method) (hqs_nmr.analysis.similarity.SpectrumComparison method) (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum1DProtocol method) (hqs_nmr.datatypes.NMRSpectrum2D method) (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) (hqs_nmr.solver.implementations.system_tools.Group method) (hqs_nmr.solver.implementations.system_tools.HigherSpinState method) (hqs_nmr.solver.solver.NMRCOSYSolver method) (hqs_nmr.solver.solver.NMRSolver method) _abc_impl (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) (hqs_nmr.datatypes.MultiscaleAnnealingParams attribute) (hqs_nmr.datatypes.NMRAutoadjustParams attribute) (hqs_nmr.datatypes.NMRAutoadjustResult attribute) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams attribute) (hqs_nmr.datatypes.NMRAutoshiftResult attribute) (hqs_nmr.datatypes.NMRBaseModel attribute) (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRJoinedMultiplet attribute) (hqs_nmr.datatypes.NMRMultiplet attribute) (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum2D attribute) (hqs_nmr.datatypes.NMRSolverSettings attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) (hqs_nmr.datatypes.NMRSpectrum1DProtocol attribute) (hqs_nmr.datatypes.NMRSpectrum2D attribute) (hqs_nmr.solver.solver.NMRCOSYSolver attribute) (hqs_nmr.solver.solver.NMRSolver attribute) _adapt_fwhm() (in module hqs_nmr.analysis.autoshift_tools) _array_to_list() (in module hqs_nmr.datatypes) _asdict() (hqs_nmr.analysis.mixtures.SimpleSpectrum1D method) _broaden_gf_and_calculate_interpolators() (in module hqs_nmr.analysis.autoshift_tools) _calculate_keys() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method) _complex2d_to_dict() (in module hqs_nmr.datatypes) _complex3d_to_dict() (in module hqs_nmr.datatypes) _copy_and_set_values() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method) _cut_out_multiplet_from_signal() (in module hqs_nmr.analysis.autoshift_tools) _deserialize_scalar_or_array() (in module hqs_nmr.datatypes) _determine_max_shifts() (in module hqs_nmr.analysis.autoshift_tools)

_dict_to_complex2d() (in module hqs_nmr.datatypes) _dict_to_complex3d() (in module hqs_nmr.datatypes) _dict_to_list() (in module hqs_nmr.datatypes) _encode_multiplets_in_vector() (in module hqs_nmr.analysis.multiplet_finder) _ensure_multiplets_larger_minimum() (in module hqs_nmr.analysis.multiplet_finder) _extract_isotope_bruker() (in module hqs_nmr.spectrumio) _extract_isotope_magritek() (in module hqs_nmr.spectrumio) _extract_isotopes_jcampdx() (in module hqs_nmr.spectrumio) _extract_minx_maxx_jcampdx() (in module hqs_nmr.spectrumio) _extract_multiplets_from_vector() (in module hqs_nmr.analysis.multiplet_finder) _extract_solvent_bruker() (in module hqs_nmr.spectrumio) _extract_solvent_jcampdx() (in module hqs_nmr.spectrumio) _extract_solvent_magritek() (in module hqs_nmr.spectrumio) _extract_spectrometer_freq_magritek() (in module hqs_nmr.spectrumio) _extract_temperature_bruker() (in module hqs_nmr.spectrumio) _extract_temperature_jcampdx() (in module hqs_nmr.spectrumio) _extract_temperature_magritek() (in module hqs_nmr.spectrumio) _extract_xdata_jcampdx() (in module hqs_nmr.spectrumio) _fermion_expression_to_str() (in module hqs_nmr.datatypes) _field_defaults (hqs_nmr.analysis.mixtures.SimpleSpectrum1D attribute) _fields (hqs_nmr.analysis.mixtures.SimpleSpectrum1D attribute) _find_optimal_shifts_fwhm() (in module hqs_nmr.analysis.autoshift_tools) _find_shift_cms() (in module hqs_nmr.analysis.autoshift_tools) _fourier_transformation() (in module hqs_nmr.spectrumio) _get_compatible_multiplets() (in module hqs_nmr.analysis.autoshift_tools) _get_value() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) _gf_from_splines_of_inv() (in module hqs_nmr.postprocessing) _identify_multiplets_reduced() (in module hqs_nmr.analysis.autoshift_tools) _index_bookkeeping() (in module hqs_nmr.analysis.autoshift_tools) _is_protocol (hqs_nmr.datatypes.NMRSpectrum1DProtocol attribute) (hqs_nmr.solver.solver.NMRCOSYSolver attribute) (hqs_nmr.solver.solver.NMRSolver attribute) _is_runtime_protocol (hqs_nmr.datatypes.NMRSpectrum1DProtocol attribute) (hqs_nmr.solver.solver.NMRCOSYSolver attribute) (hqs_nmr.solver.solver.NMRSolver attribute) _iter() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method) _join_multiplets() (in module hqs_nmr.analysis.multiplet_finder) _list_to_array() (in module hqs_nmr.datatypes) _make() (hqs_nmr.analysis.mixtures.SimpleSpectrum1D class method) _order_by_frequency() (in module hqs_nmr.analysis.autoshift_tools) _replace() (hqs_nmr.analysis.mixtures.SimpleSpectrum1D method) _resample_spectrum() (in module hqs_nmr.analysis.autoshift_tools) _scale_fwhm() (in module hqs_nmr.analysis.autoshift_tools) _serialize_scalar_or_array() (in module hqs_nmr.datatypes) _setattr_handler() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method) _str_to_fermion_expression() (in module hqs_nmr.datatypes) _to_dict() (in module hqs_nmr.datatypes) _unreduce_shift_fwhm() (in module hqs_nmr.analysis.autoshift_tools)

A

acceptance_condition (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow attribute) accepted_losses (hqs_nmr.analysis.montecarlo.SimulatedAnnealingResults attribute) adapt_spectrum_by_j_coupling_shift_eta() (in module hqs_nmr.postprocessing) adjusted_params (hqs_nmr.analysis.similarity.SpectrumComparison attribute), [1] autoadjust() (in module hqs_nmr.analysis.autoshift)

automatic_phase_correction() (in module hqs_nmr.analysis.preprocessing) autoshift_the_shifts() (in module hqs_nmr.analysis.autoshift) autoshift_the_shifts_annealing() (in module hqs_nmr.analysis.autoshift) autoshift_the_shifts_cms() (in module hqs_nmr.analysis.autoshift) autoshifted_spin_indices (hqs_nmr.datatypes.NMRAutoadjustResult attribute) (hqs_nmr.datatypes.NMRAutoshiftResult attribute)

B

broaden_the_broadenings() (in module hqs_nmr.postprocessing)

broadening_rad_per_s (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) bruker_dir_to_jdx() (in module hqs_nmr.spectrumio)

C

calc_correlator_function_from_effective_spin_system() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) calc_correlator_function_parallel() (in module hqs_nmr.solver.implementations.reference_solver) calc_correlator_function_parallel_Sz_conserved() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) calc_correlator_function_serial() (in module hqs_nmr.solver.implementations.reference_solver) calc_correlator_function_using_symmetry_variable_spin_number() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) calc_correlator_function_variable_spin_number() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) calc_greens_function (hqs_nmr.datatypes.NMRSolverSettings attribute) calc_groundstate_energy() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) calc_groundstate_energy_using_symmetry() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) calculate_area() (in module hqs_nmr.analysis.autoshift_tools) calculate_center_of_mass() (in module hqs_nmr.analysis.autoshift_tools) calculate_correlator() (in module hqs_nmr.calculate) calculate_cumulative_fit_scores() (in module hqs_nmr.analysis.autoshift_tools) calculate_eom_greens_function() (in module hqs_nmr.calculate) calculate_fit_scores() (in module hqs_nmr.analysis.autoshift_tools) calculate_greens_function() (in module hqs_nmr.calculate) calculate_spectrum() (in module hqs_nmr.calculate) calculation_parameters (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum2D attribute) check_iterables_lengths() (hqs_nmr.datatypes.MultiscaleAnnealingParams method) check_local_su2() (in module hqs_nmr.utils) cluster_molecule() (in module hqs_nmr.hamiltonian_tools) clustering_method (hqs_nmr.datatypes.NMRSolverSettings attribute) combine_n_subgroups() (in module hqs_nmr.solver.implementations.system_tools) combine_two_spins() (in module hqs_nmr.solver.implementations.system_tools) combine_two_subgroups() (in module hqs_nmr.solver.implementations.system_tools) complete_nmr_solver() (in module hqs_nmr.solver.implementations.complete_solver) computed_spectrum (hqs_nmr.analysis.similarity.SpectrumComparison attribute), [1] construct() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method)

cooling_rate (hqs_nmr.datatypes.NMRAutoadjustParams attribute) cooling_rates (hqs_nmr.datatypes.MultiscaleAnnealingParams attribute) copy() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method) (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) correlation (hqs_nmr.analysis.similarity.SpectrumComparison attribute) cost_int_of_diff_interpolator_inverse() (in module hqs_nmr.analysis.autoshift_tools) cost_integral_diff_shift_adapt_eta() (in module hqs_nmr.analysis.autoshift_tools) cost_integral_interpolators_list_inverse_opt() (in module hqs_nmr.analysis.autoshift_tools) count() (hqs_nmr.analysis.mixtures.SimpleSpectrum1D method) create_new_molecule() (in module hqs_nmr.postprocessing) crop_spectrum() (in module hqs_nmr.analysis.preprocessing)

D

DEFAULT_UNKNOWN (in module hqs_nmr.datatypes) delta_losses (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow attribute) delta_losses_up (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow property) determine_energy_shift() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) determine_energy_shift_using_symmetry() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) diagonalize_Sz_and_S2_conserved_hamiltonian() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) diagonalize_Sz_conserved_hamiltonian() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) dict() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method)

E

EffectiveSpinSystem (class in hqs_nmr.solver.implementations.system_tools) enforce_equal_shifts_for_equivalent_spins() (in module hqs_nmr.analysis.autoshift_tools) evaluate_braket() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) evaluate_cluster_correlator() (in module hqs_nmr.calculate) evaluate_intensity() (in module hqs_nmr.utils)

experiment_type (hqs_nmr.datatypes.NMRCalculationParameters attribute) experimental_spectrum (hqs_nmr.analysis.similarity.SpectrumComparison attribute), [1] extract_cluster_nmr_parameters() (in module hqs_nmr.hamiltonian_tools) extract_coupling() (in module hqs_nmr.hamiltonian_tools) extract_omegas_and_intensity() (in module hqs_nmr.utils)

F

field_T (hqs_nmr.datatypes.NMRCalculationParameters attribute) field_T_to_frequency_MHz() (in module hqs_nmr.conversion) find_ratio() (in module hqs_nmr.analysis.mixtures) FindRatioOptions (class in hqs_nmr.analysis.mixtures) FindRatioResult (class in hqs_nmr.analysis.mixtures) fit_score_power (hqs_nmr.analysis.montecarlo.HardcodedSAMultiscaleParameters attribute) fit_spline_to_vector_function() (in module hqs_nmr.postprocessing) fitted_components (hqs_nmr.analysis.mixtures.FindRatioResult attribute) fitted_mixture (hqs_nmr.analysis.mixtures.FindRatioResult attribute) fitted_nmr_parameters (hqs_nmr.analysis.mixtures.FindRatioResult attribute) frequency_MHz (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) frequency_MHz_to_field_T() (in module hqs_nmr.conversion) frequency_window_Hz (hqs_nmr.datatypes.NMRCalculationParameters attribute) frequency_window_ppm (hqs_nmr.datatypes.NMRCalculationParameters attribute) from_json() (in module hqs_nmr.datatypes) from_orm() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method)

fwhm_Hz (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) fwhm_ppm (hqs_nmr.datatypes.NMRGreensFunction1D property) (hqs_nmr.datatypes.NMRSpectrum1D property) (hqs_nmr.datatypes.NMRSpectrum2D attribute)

G

get_fitted_greens_function() (in module hqs_nmr.postprocessing) get_j_coupling_adaptation_parameters() (in module hqs_nmr.postprocessing) get_J_sectors() (in module hqs_nmr.solver.implementations.system_tools) get_new_guess_jc_eta() (in module hqs_nmr.analysis.autoshift_tools) get_operator_list() (in module hqs_nmr.solver.implementations.system_tools) get_operator_sum() (in module hqs_nmr.solver.implementations.system_tools) get_relevant_spins() (in module hqs_nmr.utils) get_spectrum_from_interpolator_inverse() (in module hqs_nmr.analysis.autoshift_tools) get_symmetrized_matrices() (in module hqs_nmr.solver.implementations.system_tools) get_weight_matrix() (in module hqs_nmr.spin_dependent_clustering) gf_f_inv_splines_imag (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) gf_f_inv_splines_real (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute)

gf_inv_splines_imag (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) gf_inv_splines_real (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) gf_k_inv_splines_imag (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) gf_k_inv_splines_real (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) global_fwhm_change (hqs_nmr.datatypes.NMRAutoadjustResult attribute) global_scale_fwhm (hqs_nmr.datatypes.NMRAutoshiftResult attribute) global_shift (hqs_nmr.datatypes.NMRAutoshiftResult attribute) greens_function (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) Group (class in hqs_nmr.solver.implementations.system_tools) guess_frequency_window_Hz() (in module hqs_nmr.utils) guess_spectrum() (in module hqs_nmr.utils) gyromagnetic_ratios (hqs_nmr.datatypes.NMRCalculationParameters attribute)

H

HardcodedAnnealingAutoshiftParameters (class in hqs_nmr.analysis.autoshift) HardcodedAutoadjustParameters (class in hqs_nmr.analysis.autoshift) HardcodedPeakMatchingAutoshiftParameters (class in hqs_nmr.analysis.autoshift) HardcodedSAMultiscaleParameters (class in hqs_nmr.analysis.montecarlo) hellinger_distance (hqs_nmr.analysis.similarity.SpectrumComparison attribute) HigherSpinState (class in hqs_nmr.solver.implementations.system_tools) hqs_nmr module hqs_nmr.analysis module hqs_nmr.analysis.autoshift module hqs_nmr.analysis.autoshift_tools module hqs_nmr.analysis.mixtures module hqs_nmr.analysis.montecarlo module hqs_nmr.analysis.multiplet_finder module hqs_nmr.analysis.preprocessing module hqs_nmr.analysis.similarity module hqs_nmr.calculate module hqs_nmr.conversion module hqs_nmr.datatypes module

hqs_nmr.hamiltonian_tools module hqs_nmr.postprocessing module hqs_nmr.solver.implementations.complete_solver module hqs_nmr.solver.implementations.local_SU2_conserved_routines module hqs_nmr.solver.implementations.nmr_solver module hqs_nmr.solver.implementations.reference_solver module hqs_nmr.solver.implementations.system_tools module hqs_nmr.solver.implementations.Sz_conserved_routines module hqs_nmr.solver.solver module hqs_nmr.spectrumio module hqs_nmr.spin_dependent_clustering module hqs_nmr.utils module hqs_nmr.visualization module Hz_to_ppm() (in module hqs_nmr.conversion) Hz_to_rad_per_s() (in module hqs_nmr.conversion)

I

identify_effective_spin_contribution_indices() (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) identify_effective_spin_index() (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) identify_multiplets() (in module hqs_nmr.analysis.multiplet_finder) identify_multiplets_via_equal_area_partitioning() (in module hqs_nmr.analysis.multiplet_finder) identify_multiplets_via_spin_contributions() (in module hqs_nmr.analysis.multiplet_finder) identify_peaks_threshold (hqs_nmr.analysis.autoshift.HardcodedPeakMatchingAutoshiftParameters attribute) identify_spin_dependent_clusters() (in module hqs_nmr.spin_dependent_clustering) identify_symmetry_groups() (in module hqs_nmr.solver.implementations.system_tools) improvement_hints() (hqs_nmr.analysis.similarity.SpectrumComparison method) index() (hqs_nmr.analysis.mixtures.SimpleSpectrum1D method) info() (hqs_nmr.solver.implementations.system_tools.HigherSpinState method)

initial_temperature (hqs_nmr.datatypes.NMRAutoadjustParams attribute) initial_temperatures (hqs_nmr.datatypes.MultiscaleAnnealingParams attribute) integral_between_bounds() (in module hqs_nmr.utils) intensity (hqs_nmr.analysis.mixtures.SimpleSpectrum1D attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D property) (hqs_nmr.datatypes.NMRSpectrum1D property) (hqs_nmr.datatypes.NMRSpectrum1DProtocol property) intrisic_width_to_cfs_threshold_ratio (hqs_nmr.analysis.montecarlo.HardcodedSAMultiscaleParameters attribute) is_match() (hqs_nmr.analysis.similarity.SpectrumComparison method) isotope (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute)

J

j_coupling_indices_adjusted (hqs_nmr.datatypes.NMRAutoadjustResult attribute) j_coupling_indices_to_adjust (hqs_nmr.datatypes.NMRAutoadjustParams attribute) j_couplings_adjusted (hqs_nmr.datatypes.NMRAutoadjustResult attribute) JCouplingAdaptationParameters (class in hqs_nmr.datatypes) json() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method)

L

LARGE_SHIFT (hqs_nmr.analysis.similarity.SpectrumMismatchHint attribute) license (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) lorentzian() (in module hqs_nmr.analysis.autoshift_tools) lorentzian_broadening_from_fwhm() (in module hqs_nmr.utils)

lorentzian_broadening_from_spin_parameters() (in module hqs_nmr.utils) lorentzian_filter() (in module hqs_nmr.analysis.autoshift_tools) LOW_CORRELATION (hqs_nmr.analysis.similarity.SpectrumMismatchHint attribute) lowest_energy_in_Sz_sector() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) lowest_energy_Sz_and_S2_conserved_hamiltonian() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines)

M

magnetically_equivalent_spins() (in module hqs_nmr.hamiltonian_tools) manual_phase_correction() (in module hqs_nmr.analysis.preprocessing) match_probability() (hqs_nmr.analysis.similarity.SpectrumComparison method) max_cluster_size (hqs_nmr.datatypes.NMRSolverSettings attribute) max_eta_deviation_ratio (hqs_nmr.datatypes.NMRAutoadjustParams attribute) max_fwhm_scale (hqs_nmr.analysis.autoshift.HardcodedPeakMatchingAutoshiftParameters attribute) max_jc_deviation_ratio (hqs_nmr.datatypes.NMRAutoadjustParams attribute) max_shift_adjustment (hqs_nmr.analysis.similarity.SpectrumComparison attribute) max_shift_deviation (hqs_nmr.analysis.mixtures.FindRatioOptions attribute) max_shift_exc (hqs_nmr.analysis.autoshift.HardcodedPeakMatchingAutoshiftParameters attribute) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams attribute) max_shift_h (hqs_nmr.analysis.autoshift.HardcodedPeakMatchingAutoshiftParameters attribute) (hqs_nmr.datatypes.NMRAutoadjustParams attribute) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams attribute) maximum_excluding_region() (in module hqs_nmr.visualization) metropolis_acceptance() (in module hqs_nmr.analysis.montecarlo) min_size_local_su2 (hqs_nmr.datatypes.NMRSolverSettings attribute) minimum_temperature (hqs_nmr.datatypes.NMRAutoadjustParams attribute) minimum_temperatures (hqs_nmr.datatypes.MultiscaleAnnealingParams attribute) model_computed_fields (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) (hqs_nmr.datatypes.MultiscaleAnnealingParams attribute) (hqs_nmr.datatypes.NMRAutoadjustParams attribute) (hqs_nmr.datatypes.NMRAutoadjustResult attribute) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams attribute) (hqs_nmr.datatypes.NMRAutoshiftResult attribute) (hqs_nmr.datatypes.NMRBaseModel attribute) (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRJoinedMultiplet attribute) (hqs_nmr.datatypes.NMRMultiplet attribute) (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum2D attribute) (hqs_nmr.datatypes.NMRSolverSettings attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) (hqs_nmr.datatypes.NMRSpectrum2D attribute) model_config (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) (hqs_nmr.datatypes.MultiscaleAnnealingParams attribute) (hqs_nmr.datatypes.NMRAutoadjustParams attribute) (hqs_nmr.datatypes.NMRAutoadjustResult attribute) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams attribute) (hqs_nmr.datatypes.NMRAutoshiftResult attribute) (hqs_nmr.datatypes.NMRBaseModel attribute) (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRJoinedMultiplet attribute) (hqs_nmr.datatypes.NMRMultiplet attribute) (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum2D attribute) (hqs_nmr.datatypes.NMRSolverSettings attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) (hqs_nmr.datatypes.NMRSpectrum2D attribute) model_construct() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) model_copy() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method) model_dump() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method) model_dump_json() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method) model_extra (hqs_nmr.datatypes.JCouplingAdaptationParameters property) (hqs_nmr.datatypes.MultiscaleAnnealingParams property) (hqs_nmr.datatypes.NMRAutoadjustParams property) (hqs_nmr.datatypes.NMRAutoadjustResult property) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams property) (hqs_nmr.datatypes.NMRAutoshiftResult property) (hqs_nmr.datatypes.NMRBaseModel property) (hqs_nmr.datatypes.NMRCalculationParameters property) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D property) (hqs_nmr.datatypes.NMRGreensFunction1D property) (hqs_nmr.datatypes.NMRJoinedMultiplet property) (hqs_nmr.datatypes.NMRMultiplet property) (hqs_nmr.datatypes.NMRResultGreensFunction1D property) (hqs_nmr.datatypes.NMRResultSpectrum1D property) (hqs_nmr.datatypes.NMRResultSpectrum2D property) (hqs_nmr.datatypes.NMRSolverSettings property) (hqs_nmr.datatypes.NMRSpectrum1D property) (hqs_nmr.datatypes.NMRSpectrum2D property) model_fields (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute) (hqs_nmr.datatypes.MultiscaleAnnealingParams attribute) (hqs_nmr.datatypes.NMRAutoadjustParams attribute) (hqs_nmr.datatypes.NMRAutoadjustResult attribute) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams attribute) (hqs_nmr.datatypes.NMRAutoshiftResult attribute) (hqs_nmr.datatypes.NMRBaseModel attribute) (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRJoinedMultiplet attribute) (hqs_nmr.datatypes.NMRMultiplet attribute) (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum2D attribute) (hqs_nmr.datatypes.NMRSolverSettings attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) (hqs_nmr.datatypes.NMRSpectrum2D attribute) model_fields_set (hqs_nmr.datatypes.JCouplingAdaptationParameters property) (hqs_nmr.datatypes.MultiscaleAnnealingParams property) (hqs_nmr.datatypes.NMRAutoadjustParams property) (hqs_nmr.datatypes.NMRAutoadjustResult property) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams property) (hqs_nmr.datatypes.NMRAutoshiftResult property) (hqs_nmr.datatypes.NMRBaseModel property) (hqs_nmr.datatypes.NMRCalculationParameters property) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D property) (hqs_nmr.datatypes.NMRGreensFunction1D property) (hqs_nmr.datatypes.NMRJoinedMultiplet property) (hqs_nmr.datatypes.NMRMultiplet property) (hqs_nmr.datatypes.NMRResultGreensFunction1D property) (hqs_nmr.datatypes.NMRResultSpectrum1D property) (hqs_nmr.datatypes.NMRResultSpectrum2D property) (hqs_nmr.datatypes.NMRSolverSettings property) (hqs_nmr.datatypes.NMRSpectrum1D property) (hqs_nmr.datatypes.NMRSpectrum2D property)

model_json_schema() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) model_parametrized_name() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) model_post_init() (hqs_nmr.datatypes.JCouplingAdaptationParameters method) (hqs_nmr.datatypes.MultiscaleAnnealingParams method) (hqs_nmr.datatypes.NMRAutoadjustParams method) (hqs_nmr.datatypes.NMRAutoadjustResult method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams method) (hqs_nmr.datatypes.NMRAutoshiftResult method) (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRJoinedMultiplet method) (hqs_nmr.datatypes.NMRMultiplet method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRResultSpectrum2D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.datatypes.NMRSpectrum2D method) model_rebuild() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) model_validate() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) model_validate_json() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) model_validate_strings() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) module hqs_nmr hqs_nmr.analysis hqs_nmr.analysis.autoshift hqs_nmr.analysis.autoshift_tools hqs_nmr.analysis.mixtures hqs_nmr.analysis.montecarlo hqs_nmr.analysis.multiplet_finder hqs_nmr.analysis.preprocessing hqs_nmr.analysis.similarity hqs_nmr.calculate hqs_nmr.conversion hqs_nmr.datatypes hqs_nmr.hamiltonian_tools hqs_nmr.postprocessing hqs_nmr.solver.implementations.complete_solver hqs_nmr.solver.implementations.local_SU2_conserved_routines hqs_nmr.solver.implementations.nmr_solver hqs_nmr.solver.implementations.reference_solver hqs_nmr.solver.implementations.system_tools hqs_nmr.solver.implementations.Sz_conserved_routines hqs_nmr.solver.solver hqs_nmr.spectrumio hqs_nmr.spin_dependent_clustering hqs_nmr.utils hqs_nmr.visualization molecule_parameters (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum2D attribute) multiplet_bounds (hqs_nmr.datatypes.NMRJoinedMultiplet attribute) (hqs_nmr.datatypes.NMRMultiplet attribute) multiplet_integral (hqs_nmr.datatypes.NMRJoinedMultiplet attribute) (hqs_nmr.datatypes.NMRMultiplet attribute) multiscale_parameters (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams attribute) MultiscaleAnnealingParams (class in hqs_nmr.datatypes)

N

n_accepted (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow property) n_accepted_up (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow property) n_iterations (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow property) n_iterations_up (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow property) new_guess_via_cumulative_fit_score() (in module hqs_nmr.analysis.autoshift_tools) new_guess_via_step_size() (in module hqs_nmr.analysis.autoshift_tools) nmr_rescale_frequencies() (in module hqs_nmr.utils) nmr_solver() (in module hqs_nmr.solver.implementations.nmr_solver) nmr_solver_local_su2() (in module hqs_nmr.solver.implementations.nmr_solver) NMRAutoadjustParams (class in hqs_nmr.datatypes) NMRAutoadjustResult (class in hqs_nmr.datatypes) NMRAutoshiftAnnealingParams (class in hqs_nmr.datatypes) NMRAutoshiftResult (class in hqs_nmr.datatypes) NMRBaseModel (class in hqs_nmr.datatypes) NMRCalculationParameters (class in hqs_nmr.datatypes) NMRCOSYSolver (class in hqs_nmr.solver.solver) NMRExperimentalSpectrum1D (class in hqs_nmr.datatypes) NMRGreensFunction1D (class in hqs_nmr.datatypes) NMRJoinedMultiplet (class in hqs_nmr.datatypes) NMRMultiplet (class in hqs_nmr.datatypes) NMRResultGreensFunction1D (class in hqs_nmr.datatypes)

NMRResultSpectrum1D (class in hqs_nmr.datatypes) NMRResultSpectrum2D (class in hqs_nmr.datatypes) NMRSolver (class in hqs_nmr.solver.solver) NMRSolverSettings (class in hqs_nmr.datatypes) NMRSpectrum1D (class in hqs_nmr.datatypes) NMRSpectrum1DProtocol (class in hqs_nmr.datatypes) NMRSpectrum2D (class in hqs_nmr.datatypes) normalize_correlator() (in module hqs_nmr.utils) normalize_or_scale() (in module hqs_nmr.utils) normalize_spectrum (hqs_nmr.datatypes.NMRCalculationParameters attribute) normalized_spin_dependent_gyromagnetic_ratios() (in module hqs_nmr.hamiltonian_tools) num_linear_omegas (hqs_nmr.analysis.autoshift.HardcodedAnnealingAutoshiftParameters attribute) (hqs_nmr.analysis.autoshift.HardcodedAutoadjustParameters attribute) (hqs_nmr.analysis.autoshift.HardcodedPeakMatchingAutoshiftParameters attribute) num_resampled_omegas (hqs_nmr.analysis.autoshift.HardcodedAnnealingAutoshiftParameters attribute) (hqs_nmr.analysis.autoshift.HardcodedPeakMatchingAutoshiftParameters attribute) num_shifts_fit_scores (hqs_nmr.analysis.montecarlo.HardcodedSAMultiscaleParameters attribute) num_spin_half() (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) number_omegas (hqs_nmr.datatypes.NMRCalculationParameters attribute) number_omegas_2 (hqs_nmr.datatypes.NMRCalculationParameters attribute) number_relevant_spins (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute)

O

omegas_defined (hqs_nmr.datatypes.NMRCalculationParameters property) omegas_Hz (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) omegas_Hz_2 (hqs_nmr.datatypes.NMRCalculationParameters attribute) omegas_ppm (hqs_nmr.analysis.mixtures.SimpleSpectrum1D attribute) (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D property) (hqs_nmr.datatypes.NMRGreensFunction1D property) (hqs_nmr.datatypes.NMRSpectrum1D property) (hqs_nmr.datatypes.NMRSpectrum1DProtocol property) (hqs_nmr.datatypes.NMRSpectrum2D attribute)

omegas_ppm_2 (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRSpectrum2D attribute) only_relevant_spins (hqs_nmr.datatypes.NMRSolverSettings attribute) operator_right (hqs_nmr.datatypes.NMRSolverSettings attribute) operators_left (hqs_nmr.datatypes.NMRSolverSettings attribute) original_params (hqs_nmr.analysis.similarity.SpectrumComparison attribute), [1]

P

parse_file() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) parse_obj() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method)

parse_raw() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) perform_clustering (hqs_nmr.datatypes.NMRSolverSettings attribute) plot_spectra() (in module hqs_nmr.visualization) plot_spectrum() (in module hqs_nmr.visualization) ppm_to_Hz() (in module hqs_nmr.conversion) ppm_to_rad_per_s() (in module hqs_nmr.conversion) pre_optimizations (hqs_nmr.analysis.mixtures.FindRatioOptions attribute) prepare_experimental_data() (in module hqs_nmr.analysis.preprocessing) prepare_j_coupling_adaptation() (in module hqs_nmr.postprocessing) prepare_shifting() (in module hqs_nmr.postprocessing) probability_downhill (hqs_nmr.analysis.montecarlo.SimulatedAnnealingResults attribute) (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow property) probability_uphill (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow property) process_experimental_spectrum() (in module hqs_nmr.analysis.autoshift_tools) process_greens_function() (in module hqs_nmr.analysis.autoshift_tools)

R

rad_per_s_to_Hz() (in module hqs_nmr.conversion) rad_per_s_to_ppm() (in module hqs_nmr.conversion) rate_accepted (hqs_nmr.analysis.montecarlo.SimulatedAnnealingResults attribute) (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow property) rate_accepted_uphill (hqs_nmr.analysis.montecarlo.SimulatedAnnealingResults attribute) (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow property) ratio (hqs_nmr.analysis.mixtures.FindRatioResult attribute) read_bruker_dir() (in module hqs_nmr.spectrumio) read_jdx() (in module hqs_nmr.spectrumio) read_jdx_string() (in module hqs_nmr.spectrumio) read_magritek_dir() (in module hqs_nmr.spectrumio)

rediscretize_frequency_range() (in module hqs_nmr.postprocessing) reduce_contributions_to_relevant_spins() (in module hqs_nmr.utils) reference_frequency_Hz (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) reference_frequency_rad_per_s (hqs_nmr.datatypes.NMRCalculationParameters property) reference_gyromagnetic_ratio (hqs_nmr.datatypes.NMRCalculationParameters property) reference_isotope (hqs_nmr.datatypes.NMRCalculationParameters attribute) reference_nmr_solver() (in module hqs_nmr.solver.implementations.reference_solver) register_frequency_solver() (in module hqs_nmr.solver.solver) remove_peak() (in module hqs_nmr.analysis.preprocessing) repeats (hqs_nmr.analysis.mixtures.FindRatioOptions attribute) reset() (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow method)

S

S2_term_combined_higher_spins() (in module hqs_nmr.solver.implementations.system_tools) S2_term_higher_spin() (in module hqs_nmr.solver.implementations.system_tools) S2_term_spin_half() (in module hqs_nmr.solver.implementations.system_tools) schema() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method) schema_json() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method)

set_groups() (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) set_I_minus_operator() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) sh_to_matrix() (in module hqs_nmr.hamiltonian_tools) shift_greens_function() (in module hqs_nmr.postprocessing) SimpleSpectrum1D (class in hqs_nmr.analysis.mixtures) simplify_spin_expression() (in module hqs_nmr.utils) simulated_annealing() (in module hqs_nmr.analysis.montecarlo) simulated_annealing_multiscale() (in module hqs_nmr.analysis.montecarlo) SimulatedAnnealingResults (class in hqs_nmr.analysis.montecarlo) SimulatedAnnealingStatsWindow (class in hqs_nmr.analysis.montecarlo) solvent (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) solver_settings (hqs_nmr.datatypes.NMRCalculationParameters attribute) solver_str (hqs_nmr.datatypes.NMRSolverSettings attribute) sort_by_domain() (in module hqs_nmr.utils) sort_window() (in module hqs_nmr.utils) source (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) spectrum (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum2D attribute) SpectrumComparison (class in hqs_nmr.analysis.similarity) SpectrumMismatchHint (class in hqs_nmr.analysis.similarity) spin_contribution_bounds (hqs_nmr.datatypes.NMRJoinedMultiplet attribute) spin_contribution_integrals (hqs_nmr.datatypes.NMRJoinedMultiplet attribute) spin_contributions (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) (hqs_nmr.datatypes.NMRSpectrum2D attribute) spin_dependent_cluster_finder_bfs() (in module hqs_nmr.spin_dependent_clustering) spin_dependent_cluster_finder_prim() (in module hqs_nmr.spin_dependent_clustering) spin_dependent_cluster_list() (in module hqs_nmr.spin_dependent_clustering) spin_dependent_shifts (hqs_nmr.datatypes.NMRAutoadjustResult attribute) (hqs_nmr.datatypes.NMRAutoshiftResult attribute) spin_indices (hqs_nmr.datatypes.NMRJoinedMultiplet attribute) split_group() (in module hqs_nmr.solver.implementations.system_tools) step_amplitude_delta_eta_ratio (hqs_nmr.analysis.autoshift.HardcodedAutoadjustParameters attribute) step_amplitude_jc_ratio (hqs_nmr.analysis.autoshift.HardcodedAutoadjustParameters attribute) step_amplitude_shifts_ratio (hqs_nmr.analysis.autoshift.HardcodedAutoadjustParameters attribute) symmetric_group_in_vicinity() (in module hqs_nmr.utils) sz_terms_rad_per_s (hqs_nmr.datatypes.JCouplingAdaptationParameters attribute)

T

temperature (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) temperature_K (hqs_nmr.datatypes.NMRCalculationParameters attribute) temperatures (hqs_nmr.analysis.montecarlo.SimulatedAnnealingResults attribute) threshold_cost_ratio (hqs_nmr.analysis.autoshift.HardcodedPeakMatchingAutoshiftParameters attribute) threshold_matrix_elements (hqs_nmr.datatypes.NMRSolverSettings attribute)

to_json() (in module hqs_nmr.datatypes) to_nmr_parameters() (in module hqs_nmr.utils) to_NMRResultSpectrum1D() (hqs_nmr.datatypes.NMRResultGreensFunction1D method) to_NMRSpectrum1D() (hqs_nmr.datatypes.NMRGreensFunction1D method) tolerance_couplings (hqs_nmr.datatypes.NMRSolverSettings attribute) tolerance_shifts (hqs_nmr.datatypes.NMRSolverSettings attribute)

U

update() (hqs_nmr.analysis.montecarlo.SimulatedAnnealingResults method) (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow method) update_forward_refs() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method)

use_last_n (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow attribute)

V

validate() (hqs_nmr.datatypes.JCouplingAdaptationParameters class method) (hqs_nmr.datatypes.MultiscaleAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoadjustParams class method) (hqs_nmr.datatypes.NMRAutoadjustResult class method) (hqs_nmr.datatypes.NMRAutoshiftAnnealingParams class method) (hqs_nmr.datatypes.NMRAutoshiftResult class method) (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRJoinedMultiplet class method) (hqs_nmr.datatypes.NMRMultiplet class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRResultSpectrum2D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) (hqs_nmr.datatypes.NMRSpectrum2D class method)

verbose (hqs_nmr.analysis.mixtures.FindRatioOptions attribute) (hqs_nmr.datatypes.NMRSolverSettings attribute)

W

was_accepted (hqs_nmr.analysis.montecarlo.SimulatedAnnealingStatsWindow attribute) weight_offset (hqs_nmr.datatypes.NMRSolverSettings attribute)

weight_treshold (hqs_nmr.datatypes.NMRSolverSettings attribute) write_jdx() (in module hqs_nmr.spectrumio)

Z

zero_pad_spectrum() (in module hqs_nmr.utils)