implicit_solvent_ddm.matrix_order.CycleSteps¶

class implicit_solvent_ddm.matrix_order.CycleSteps(conformation_forces, orientational_forces, charges_windows, external_dielectic)[source]¶

Simple dataclass that arranges all the thermodyamic steps in the correct chronological order for the given system (i.e. complex, ligand, receptor).

__init__(conformation_forces, orientational_forces, charges_windows, external_dielectic)¶

Methods

`__init__`(conformation_forces, ...)
`construct_order`()
`round`(dec)

Attributes

`apo_end_restraint_matrix`
`apply_restraints`
`complex_GB_exl_windows`
`complex_charges`
`complex_order`
`halo_restraint_matrix`
`ligand_charges`
`ligand_order`
`receptor_order`
`remove_restraints`
`start_complex_charge_matrix`
`start_gb_extdiel_matrix`
`start_ligand_charge_matrix`
`conformation_forces`
`orientational_forces`
`charges_windows`
`external_dielectic`
`endstate`
`no_gb`
`no_interactions`
`interations`