Index

A

AbstractMesh (class in repESP.fields) angstrom() (Dist method) angstrom_per_bohr (in module repESP.util) Atom (class in repESP.types) atomic_number (Atom attribute) (AtomWithCharge attribute) (AtomWithCoords attribute) (AtomWithCoordsAndCharge attribute)

atoms (Molecule attribute) atoms_coords (EspData attribute) AtomWithCharge (class in repESP.charges) AtomWithCoords (class in repESP.types) AtomWithCoordsAndCharge (class in repESP.charges) average() (in module repESP.charge_util) Axes (GridMesh attribute)

C

calc_relative_rms_error() (in module repESP.calc_fields) calc_rms_error() (in module repESP.calc_fields) calc_rms_value() (in module repESP.calc_fields) charge (AtomWithCharge attribute) (AtomWithCoordsAndCharge attribute) Charge (class in repESP.charges) charge (GaussianEspData attribute) (Respin attribute) charges (ChargesSectionData attribute) (EspChargesSectionData attribute)

ChargesSectionData (class in repESP.gaussian_format) ChargesSectionParser (class in repESP.gaussian_format) ChelpChargeSectionParser (class in repESP.gaussian_format) ChelpgChargeSectionParser (class in repESP.gaussian_format) cntrl (Respin attribute) coords (AtomWithCoords attribute) (AtomWithCoordsAndCharge attribute) Coords (class in repESP.types) Cube (class in repESP.cube_format) Cube.Info (class in repESP.cube_format)

D

describe() (Equivalence method) (Respin.Ivary method) dipole_moment (GaussianEspData attribute)

DipoleMoment (class in repESP.charges) DipoleMomentValue (class in repESP.charges) Dist (class in repESP.types)

E

Ed (class in repESP.fields) Equivalence (class in repESP.equivalence) EquivalenceOnlyRespinGenerator (class in repESP.respin_generation) Esp (class in repESP.fields)

esp_from_charges() (in module repESP.calc_fields) EspChargesSectionData (class in repESP.gaussian_format) EspChargesSectionParser (class in repESP.gaussian_format) EspData (class in repESP.esp_util)

F

Field (class in repESP.fields) field (Cube attribute) (EspData attribute) (GaussianEspData attribute) FieldValue (in module repESP.fields) fit_hydrogens_only() (in module repESP.resp_wrapper) fit_with_equivalencing() (in module repESP.resp_wrapper) fit_with_frozen_atoms() (in module repESP.resp_wrapper) FitHydrogensOnlyRespinGenerator (class in repESP.respin_generation)

from_angstrom() (repESP.types.Dist class method) from_equivalence() (repESP.respin_format.Respin.Ivary class method) from_gaussian() (repESP.esp_util.EspData class method) from_methyl_and_methylene() (repESP.respin_generation.RespRespinGenerator class method) (repESP.respin_generation.RespStage1RespinGenerator class method) (repESP.respin_generation.RespStage2RespinGenerator class method) from_respin() (repESP.respin_generation.RespRespinGenerator class method) from_symbol() (repESP.types.Atom class method) FrozenAtomsRespinGenerator (class in repESP.respin_generation)

G

GaussianEspData (class in repESP.esp_util) get_charges_from_log() (in module repESP.gaussian_format) get_cntrl() (EquivalenceOnlyRespinGenerator method) (FitHydrogensOnlyRespinGenerator method) (FrozenAtomsRespinGenerator method) (RespStage1RespinGenerator method) (RespStage2RespinGenerator method) (RespinGenerator method) get_equivalence_from_two_stage_resp_ivary() (in module repESP.respin_format)

get_esp_fit_stats_from_log() (in module repESP.gaussian_format) get_ivary() (EquivalenceOnlyRespinGenerator method) (FitHydrogensOnlyRespinGenerator method) (FrozenAtomsRespinGenerator method) (RespRespinGenerator method) (RespinGenerator method) GridMesh (class in repESP.fields) GridMesh.Axes (class in repESP.fields) GridMesh.Axis (class in repESP.fields)

H

HlyChargeSectionParser (class in repESP.gaussian_format)

I

ihfree (Respin.Cntrl attribute) info (Cube attribute) inopt (Respin.Cntrl attribute) input_line (Cube.Info attribute) InputFormatError ioutopt (Respin.Cntrl attribute) iqopt (Respin.Cntrl attribute) irstrnt (Respin.Cntrl attribute) is_section_end() (ChargesSectionParser method) (EspChargesSectionParser method) (MullikenChargeSectionParser method) (NpaChargeSectionParser method)

is_section_start() (ChargesSectionParser method) (ChelpChargeSectionParser method) (ChelpgChargeSectionParser method) (HlyChargeSectionParser method) (MkChargeSectionParser method) (MullikenChargeSectionParser method) (NpaChargeSectionParser method) iuniq (Respin attribute) ivary (Respin attribute)

L

list_from_dict() (in module repESP.util)

M

mask_from_list() (in module repESP.util) Mesh (class in repESP.fields) mesh (Field attribute) MkChargeSectionParser (class in repESP.gaussian_format) Molecule (class in repESP.types)

molecule (Cube attribute) (GaussianEspData attribute) (Respin attribute) MullikenChargeSectionParser (class in repESP.gaussian_format) multiplicity (GaussianEspData attribute)

N

nmol (Respin.Cntrl attribute) NpaChargeSectionParser (class in repESP.gaussian_format)

NumericValue (Field attribute), [1] (in module repESP.calc_fields)

P

parse_cube() (in module repESP.cube_format) parse_ed_cube() (in module repESP.cube_format) parse_esp_cube() (in module repESP.cube_format) parse_gaussian_esp() (in module repESP.esp_util) parse_resp_charges() (in module repESP.resp_charges_format) parse_resp_esp() (in module repESP.esp_util) parse_respin() (in module repESP.respin_format) parse_section() (ChargesSectionParser method) (EspChargesSectionParser method) (MullikenChargeSectionParser method) (NpaChargeSectionParser method)

point_count (GridMesh.Axis attribute) points (AbstractMesh attribute) (GridMesh attribute) (Mesh attribute) prepare_respin() (in module repESP.respin_generation)

Q

quadrupole_moment (GaussianEspData attribute) QuadrupoleMoment (class in repESP.charges)

QuadrupoleMomentValue (class in repESP.charges) qwt (Respin.Cntrl attribute)

R

repESP.calc_fields (module) repESP.charge_util (module) repESP.charges (module) repESP.cube_format (module) repESP.equivalence (module) repESP.esp_util (module) repESP.exceptions (module) repESP.fields (module) repESP.gaussian_format (module) repESP.resp_charges_format (module) repESP.resp_wrapper (module) repESP.respin_format (module) repESP.respin_generation (module) repESP.types (module) repESP.util (module) resp_type() (EquivalenceOnlyRespinGenerator method) (FitHydrogensOnlyRespinGenerator method) (FrozenAtomsRespinGenerator method) (RespStage1RespinGenerator method) (RespStage2RespinGenerator method) (RespinGenerator method)

Respin (class in repESP.respin_format) Respin.Cntrl (class in repESP.respin_format) Respin.Ivary (class in repESP.respin_format) RespinGenerator (class in repESP.respin_generation) RespRespinGenerator (class in repESP.respin_generation) RespStage1RespinGenerator (class in repESP.respin_generation) RespStage2RespinGenerator (class in repESP.respin_generation) rms (EspChargesSectionData attribute) rrms (EspChargesSectionData attribute) run_resp() (in module repESP.resp_wrapper) run_two_stage_resp() (in module repESP.resp_wrapper)

S

subtitle (Respin attribute)

symbol (Atom attribute)

T

title (Respin attribute)

title_line (Cube.Info attribute)

V

values (Equivalence attribute) (Field attribute) (Respin.Ivary attribute)

vector (GridMesh.Axis attribute) voronoi() (in module repESP.calc_fields)

W

write_cube() (in module repESP.cube_format) write_resp_charges() (in module repESP.resp_charges_format)

write_resp_esp() (in module repESP.esp_util) write_respin() (in module repESP.respin_format) wtmol (Respin attribute)