Index

A

atom_counts (pympfit.mpfit.solvers.ConstrainedMPFITState attribute)

atomtype (pympfit.mpfit.solvers.ConstrainedMPFITState attribute)

B

basis (pympfit.gdma._gdma.GDMASettings attribute) (pympfit.gdma.storage.db.DBGDMASettings attribute)

build_A_matrix() (in module pympfit.mpfit.core) build_b_vector() (in module pympfit.mpfit.core) build_quse_matrix() (in module pympfit.mpfit.solvers)

C

compute_objective_terms() (pympfit.optimize._optimize.MPFITObjective class method) conformer (pympfit.gdma.storage.MoleculeGDMARecord attribute) conformer_quantity (pympfit.gdma.storage.MoleculeGDMARecord property) conformers (pympfit.gdma.storage.db.DBMoleculeRecord attribute) ConstrainedMPFITSolver (class in pympfit.mpfit.solvers)

ConstrainedMPFITState (class in pympfit.mpfit.solvers) ConstrainedSciPySolver (class in pympfit.mpfit.solvers) coordinates (pympfit.gdma.storage.db.DBConformerRecord attribute) count_parameters() (in module pympfit.mpfit.solvers) createdkaisq() (in module pympfit.mpfit.solvers)

D

db_to_instance() (pympfit.gdma.storage.db.DBGDMASettings class method) db_version (pympfit.gdma.storage.MoleculeGDMAStore property) DBConformerRecord (class in pympfit.gdma.storage.db) DBGDMASettings (class in pympfit.gdma.storage.db)

DBGeneralProvenance (class in pympfit.gdma.storage.db) DBInformation (class in pympfit.gdma.storage.db) DBMoleculeRecord (class in pympfit.gdma.storage.db) DBSoftwareProvenance (class in pympfit.gdma.storage.db)

E

expandcharge() (in module pympfit.mpfit.solvers)

extract_arrays() (pympfit.optimize._optimize.MPFITObjective class method)

F

from_molecule() (pympfit.gdma.storage.MoleculeGDMARecord class method)

G

gdma_settings (pympfit.gdma.storage.db.DBConformerRecord attribute) (pympfit.gdma.storage.MoleculeGDMARecord attribute) gdma_settings_id (pympfit.gdma.storage.db.DBConformerRecord attribute) GDMAGenerator (class in pympfit.gdma._gdma) GDMASettings (class in pympfit.gdma._gdma)

general_provenance (pympfit.gdma.storage.db.DBInformation attribute) (pympfit.gdma.storage.MoleculeGDMAStore property) generate() (pympfit.gdma._gdma.GDMAGenerator class method) generate_constrained_mpfit_charge_parameter() (in module pympfit.mpfit._mpfit) generate_global_atom_type_labels() (in module pympfit.mpfit._mpfit) generate_mpfit_charge_parameter() (in module pympfit.mpfit._mpfit)

I

id (pympfit.gdma.storage.db.DBConformerRecord attribute) (pympfit.gdma.storage.db.DBGDMASettings attribute)

initial_guess() (pympfit.mpfit.solvers.ConstrainedMPFITSolver method)

J

jacobian() (pympfit.mpfit.solvers.ConstrainedMPFITSolver class method)

K

key (pympfit.gdma.storage.db.DBGeneralProvenance attribute) (pympfit.gdma.storage.db.DBSoftwareProvenance attribute)

L

limit (pympfit.gdma._gdma.GDMASettings attribute) (pympfit.gdma.storage.db.DBGDMASettings attribute)

list() (pympfit.gdma.storage.MoleculeGDMAStore method) lmax (pympfit.mpfit.solvers.ConstrainedMPFITState attribute) loss() (pympfit.mpfit.solvers.ConstrainedMPFITSolver class method)

M

maxl (pympfit.mpfit.solvers.ConstrainedMPFITState attribute) method (pympfit.gdma._gdma.GDMASettings attribute) (pympfit.gdma.storage.db.DBGDMASettings attribute) model_config (pympfit.gdma._gdma.GDMASettings attribute) (pympfit.gdma.storage.MoleculeGDMARecord attribute) module pympfit.gdma pympfit.gdma._gdma pympfit.gdma.psi4 pympfit.gdma.storage pympfit.gdma.storage.db pympfit.mpfit pympfit.mpfit._mpfit pympfit.mpfit.core pympfit.mpfit.solvers pympfit.optimize pympfit.optimize._optimize

molecule_charges (pympfit.mpfit.solvers.ConstrainedMPFITState attribute) molecule_to_mpfit_library_charge() (in module pympfit.mpfit._mpfit) MoleculeGDMARecord (class in pympfit.gdma.storage) MoleculeGDMAStore (class in pympfit.gdma.storage) mpfit_atom_radius (pympfit.gdma._gdma.GDMASettings attribute) mpfit_inner_radius (pympfit.gdma._gdma.GDMASettings attribute) mpfit_outer_radius (pympfit.gdma._gdma.GDMASettings attribute) MPFITObjective (class in pympfit.optimize._optimize) MPFITObjectiveTerm (class in pympfit.optimize._optimize) MPFITSolver (class in pympfit.mpfit.solvers) MPFITSolverError MPFITSVDSolver (class in pympfit.mpfit.solvers) multipole_units (pympfit.gdma._gdma.GDMASettings attribute) (pympfit.gdma.storage.db.DBGDMASettings attribute) multipoles (pympfit.gdma.storage.db.DBConformerRecord attribute) (pympfit.gdma.storage.MoleculeGDMARecord attribute) (pympfit.mpfit.solvers.ConstrainedMPFITState attribute) multipoles_quantity (pympfit.gdma.storage.MoleculeGDMARecord property)

P

parent_id (pympfit.gdma.storage.db.DBConformerRecord attribute) (pympfit.gdma.storage.db.DBGeneralProvenance attribute) (pympfit.gdma.storage.db.DBSoftwareProvenance attribute) Psi4GDMAGenerator (class in pympfit.gdma.psi4) pympfit.gdma module pympfit.gdma._gdma module pympfit.gdma.psi4 module pympfit.gdma.storage module pympfit.gdma.storage.db module

pympfit.mpfit module pympfit.mpfit._mpfit module pympfit.mpfit.core module pympfit.mpfit.solvers module pympfit.optimize module pympfit.optimize._optimize module

Q

quse (pympfit.mpfit.solvers.ConstrainedMPFITState attribute)

R

r1 (pympfit.mpfit.solvers.ConstrainedMPFITState attribute) r2 (pympfit.mpfit.solvers.ConstrainedMPFITState attribute) radius (pympfit.gdma._gdma.GDMASettings attribute) (pympfit.gdma.storage.db.DBGDMASettings attribute)

retrieve() (pympfit.gdma.storage.MoleculeGDMAStore method) rvdw (pympfit.mpfit.solvers.ConstrainedMPFITState attribute)

S

set_provenance() (pympfit.gdma.storage.MoleculeGDMAStore method) smiles (pympfit.gdma.storage.db.DBMoleculeRecord attribute) software_provenance (pympfit.gdma.storage.db.DBInformation attribute) (pympfit.gdma.storage.MoleculeGDMAStore property) solve() (pympfit.mpfit.solvers.ConstrainedMPFITSolver method) (pympfit.mpfit.solvers.MPFITSolver method) (pympfit.mpfit.solvers.MPFITSVDSolver method)

store() (pympfit.gdma.storage.MoleculeGDMAStore method) switch (pympfit.gdma._gdma.GDMASettings attribute) (pympfit.gdma.storage.db.DBGDMASettings attribute)

T

tagged_smiles (pympfit.gdma.storage.db.DBConformerRecord attribute) (pympfit.gdma.storage.MoleculeGDMARecord attribute)

V

value (pympfit.gdma.storage.db.DBGeneralProvenance attribute) (pympfit.gdma.storage.db.DBSoftwareProvenance attribute)

version (pympfit.gdma.storage.db.DBInformation attribute)

X

xyzcharge (pympfit.mpfit.solvers.ConstrainedMPFITState attribute)

xyzmult (pympfit.mpfit.solvers.ConstrainedMPFITState attribute)