API

Important classes

psiresp.job.Job

Class to manage RESP jobs.

psiresp.molecule.Molecule

Class to manage a molecule

psiresp.conformer.Conformer

Class to manage one conformer of a molecule.

psiresp.orientation.Orientation

Class to manage one orientation of a conformer.

psiresp.resp.RespCharges

Self-contained class to solve RESP charges with charge constraints

The below classes are less used, but part of constructing and interacting with charge constraints.

psiresp.molecule.Atom

Class to manage atoms for charge constraints

psiresp.charge.ChargeSumConstraint

Constrain a group of atoms to a specified charge.

psiresp.charge.ChargeEquivalenceConstraint

Constrain a group of atoms to each have equivalent charge.

Pre-configured classes

psiresp.configs.RespA1

RespA1 config

psiresp.configs.RespA2

RespA2 config

psiresp.configs.EspA1

EspA1 config

psiresp.configs.EspA2

EspA2 config

psiresp.configs.ATBResp

ATB Resp config

psiresp.configs.Resp2

Class to manage Resp2 jobs

Options for customizing RESP

Use these classes to customise the calculation of RESP charges.

psiresp.charge.ChargeConstraintOptions

Options for setting charge constraints and charge equivalence constraints.

psiresp.conformer.ConformerGenerationOptions

Options for generating conformers

psiresp.grid.GridOptions

Options for setting up the grid for ESP computation

psiresp.qm.PCMOptions

Fields

psiresp.qm.QMGeometryOptimizationOptions

Fields

psiresp.qm.QMEnergyOptions

Fields

psiresp.resp.RespOptions

Fields

Base and utility classes

Users are not expected to interact with these classes directly.

psiresp.base.Model

Base class that all classes should subclass.

psiresp.moleculebase.BaseMolecule

Fields

psiresp.charge.MoleculeChargeConstraints

Fields

psiresp.constraint.ESPSurfaceConstraintMatrix

Fields

psiresp.constraint.SparseGlobalConstraintMatrix

Fields

psiresp.qcutils.QCWaveFunction

Fields