API Documentation

• pympfit.mpfit
  • pympfit.mpfit.core
    • build_A_matrix()
    • 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.optimize
  • MPFITObjective
    • MPFITObjective.compute_objective_terms()
    • MPFITObjective.extract_arrays()
  • MPFITObjectiveTerm