API Documentation

• pympfit.mpfit
  • pympfit.mpfit.core
    • build_A_matrix()
    • build_A_matrix_torch()
    • build_b_vector()
  • pympfit.mpfit.solvers
    • ConstrainedMPFITSolver
      • ConstrainedMPFITSolver.initial_guess()
      • ConstrainedMPFITSolver.jacobian()
      • ConstrainedMPFITSolver.loss()
      • ConstrainedMPFITSolver.solve()
    • ConstrainedMPFITState
      • ConstrainedMPFITState.atom_counts
      • ConstrainedMPFITState.atomtype
      • ConstrainedMPFITState.lmax
      • ConstrainedMPFITState.maxl
      • ConstrainedMPFITState.molecule_charges
      • ConstrainedMPFITState.multipoles
      • ConstrainedMPFITState.quse
      • ConstrainedMPFITState.r1
      • ConstrainedMPFITState.r2
      • ConstrainedMPFITState.rvdw
      • ConstrainedMPFITState.xyzcharge
      • ConstrainedMPFITState.xyzmult
    • ConstrainedSciPySolver
    • MPFITSVDSolver
      • MPFITSVDSolver.solve()
    • MPFITSolver
      • MPFITSolver.solve()
    • MPFITSolverError
    • build_quse_matrix()
    • count_parameters()
    • createdkaisq()
    • expandcharge()
  • pympfit.mpfit._mpfit
    • generate_constrained_mpfit_charge_parameter()
    • generate_global_atom_type_labels()
    • generate_mpfit_charge_parameter()
    • molecule_to_mpfit_library_charge()
• pympfit.gdma
  • pympfit.gdma
    • GDMAGenerator
      • GDMAGenerator.generate()
    • GDMASettings
      • GDMASettings.basis
      • GDMASettings.limit
      • GDMASettings.method
      • GDMASettings.model_config
      • GDMASettings.mpfit_atom_radius
      • GDMASettings.mpfit_inner_radius
      • GDMASettings.mpfit_outer_radius
      • GDMASettings.multipole_units
      • GDMASettings.radius
      • GDMASettings.switch
  • pympfit.gdma.psi4
    • Psi4GDMAGenerator
  • pympfit.gdma.storage
    • MoleculeGDMARecord
      • MoleculeGDMARecord.conformer
      • MoleculeGDMARecord.conformer_quantity
      • MoleculeGDMARecord.from_molecule()
      • MoleculeGDMARecord.gdma_settings
      • MoleculeGDMARecord.model_config
      • MoleculeGDMARecord.multipoles
      • MoleculeGDMARecord.multipoles_quantity
      • MoleculeGDMARecord.tagged_smiles
    • MoleculeGDMAStore
      • MoleculeGDMAStore.db_version
      • MoleculeGDMAStore.general_provenance
      • MoleculeGDMAStore.list()
      • MoleculeGDMAStore.retrieve()
      • MoleculeGDMAStore.set_provenance()
      • MoleculeGDMAStore.software_provenance
      • MoleculeGDMAStore.store()
    • DBConformerRecord
      • DBConformerRecord.coordinates
      • DBConformerRecord.gdma_settings
      • DBConformerRecord.gdma_settings_id
      • DBConformerRecord.id
      • DBConformerRecord.multipoles
      • DBConformerRecord.parent_id
      • DBConformerRecord.tagged_smiles
    • DBGDMASettings
      • DBGDMASettings.basis
      • DBGDMASettings.db_to_instance()
      • DBGDMASettings.id
      • DBGDMASettings.limit
      • DBGDMASettings.method
      • DBGDMASettings.multipole_units
      • DBGDMASettings.radius
      • DBGDMASettings.switch
    • DBGeneralProvenance
      • DBGeneralProvenance.key
      • DBGeneralProvenance.parent_id
      • DBGeneralProvenance.value
    • DBInformation
      • DBInformation.general_provenance
      • DBInformation.software_provenance
      • DBInformation.version
    • DBMoleculeRecord
      • DBMoleculeRecord.conformers
      • DBMoleculeRecord.smiles
    • DBSoftwareProvenance
      • DBSoftwareProvenance.key
      • DBSoftwareProvenance.parent_id
      • DBSoftwareProvenance.value
• pympfit.mbis
  • pympfit.mbis
    • MBISGenerator
      • MBISGenerator.generate()
    • MBISSettings
      • MBISSettings.basis
      • MBISSettings.d_convergence
      • MBISSettings.dft_radial_points
      • MBISSettings.dft_spherical_points
      • MBISSettings.e_convergence
      • MBISSettings.guess
      • MBISSettings.limit
      • MBISSettings.max_moment
      • MBISSettings.max_radial_moment
      • MBISSettings.mbis_d_convergence
      • MBISSettings.mbis_radial_points
      • MBISSettings.mbis_spherical_points
      • MBISSettings.method
      • MBISSettings.model_config
      • MBISSettings.mpfit_atom_radius
      • MBISSettings.mpfit_inner_radius
      • MBISSettings.mpfit_outer_radius
      • MBISSettings.multipole_format
      • MBISSettings.multipole_units
    • MultipoleFormat
      • MultipoleFormat.CARTESIAN
      • MultipoleFormat.SPHERICAL
    • extract_mbis_charges()
  • pympfit.mbis.psi4
    • Psi4MBISGenerator
  • pympfit.mbis.multipole_transform
    • cartesian_multipoles_to_flat()
    • cartesian_to_spherical_dipole()
    • cartesian_to_spherical_multipoles()
    • cartesian_to_spherical_octupole()
    • cartesian_to_spherical_quadrupole()
    • flat_to_cartesian_multipoles()
    • spherical_to_cartesian_dipole()
    • spherical_to_cartesian_multipoles()
    • spherical_to_cartesian_octupole()
    • spherical_to_cartesian_quadrupole()
  • pympfit.mbis.storage
    • MoleculeMBISRecord
      • MoleculeMBISRecord.conformer
      • MoleculeMBISRecord.conformer_quantity
      • MoleculeMBISRecord.from_molecule()
      • MoleculeMBISRecord.mbis_settings
      • MoleculeMBISRecord.model_config
      • MoleculeMBISRecord.multipoles
      • MoleculeMBISRecord.multipoles_quantity
      • MoleculeMBISRecord.tagged_smiles
    • MoleculeMBISStore
      • MoleculeMBISStore.db_version
      • MoleculeMBISStore.general_provenance
      • MoleculeMBISStore.list()
      • MoleculeMBISStore.retrieve()
      • MoleculeMBISStore.set_provenance()
      • MoleculeMBISStore.software_provenance
      • MoleculeMBISStore.store()
    • DBConformerRecord
      • DBConformerRecord.coordinates
      • DBConformerRecord.id
      • DBConformerRecord.mbis_settings
      • DBConformerRecord.mbis_settings_id
      • DBConformerRecord.multipoles
      • DBConformerRecord.parent_id
      • DBConformerRecord.tagged_smiles
    • DBGeneralProvenance
      • DBGeneralProvenance.key
      • DBGeneralProvenance.parent_id
      • DBGeneralProvenance.value
    • DBInformation
      • DBInformation.general_provenance
      • DBInformation.software_provenance
      • DBInformation.version
    • DBMBISSettings
      • DBMBISSettings.basis
      • DBMBISSettings.d_convergence
      • DBMBISSettings.db_to_instance()
      • DBMBISSettings.dft_radial_points
      • DBMBISSettings.dft_spherical_points
      • DBMBISSettings.e_convergence
      • DBMBISSettings.guess
      • DBMBISSettings.id
      • DBMBISSettings.limit
      • DBMBISSettings.max_moment
      • DBMBISSettings.max_radial_moment
      • DBMBISSettings.mbis_d_convergence
      • DBMBISSettings.mbis_radial_points
      • DBMBISSettings.mbis_spherical_points
      • DBMBISSettings.method
      • DBMBISSettings.mpfit_atom_radius
      • DBMBISSettings.mpfit_inner_radius
      • DBMBISSettings.mpfit_outer_radius
      • DBMBISSettings.multipole_format
      • DBMBISSettings.multipole_units
    • DBMoleculeRecord
      • DBMoleculeRecord.conformers
      • DBMoleculeRecord.smiles
    • DBSoftwareProvenance
      • DBSoftwareProvenance.key
      • DBSoftwareProvenance.parent_id
      • DBSoftwareProvenance.value
• pympfit.optimize
  • MPFITObjective
    • MPFITObjective.compute_objective_terms()
    • MPFITObjective.extract_arrays()
  • MPFITObjectiveTerm
    • MPFITObjectiveTerm.predict()
    • MPFITObjectiveTerm.predict_from_free_charges()