CompoundProperties class for Simulation compound configurations

An R6 class representing one entry in a Simulation's Compounds array. Carries the compound reference (by name) plus the simulation's calculation-method overrides, alternative selections, process selections, and optional ProtocolSelection. Internal machinery only: add_simulation()'s inline compounds argument is the user-facing way to configure a compound for a simulation; this class is not part of the public API.

Active bindings

data: The raw data of the entry (read-only). Rebuilt from the nested caches so that mutations on the wrapped objects flow back to the export payload.
name: The name of the compound building block. Writable: must be a non-empty scalar string.
calculation_methods: Character vector of calculation method names that override the compound's defaults in this simulation. Writable: must be a character vector, or NULL to clear.
alternatives: List of CompoundGroupSelection objects.
processes: List of CompoundProcessSelection objects.
protocol: A ProtocolSelection object or NULL.

Methods

`CompoundProperties$new()`

Create a new CompoundProperties object.

Usage

CompoundProperties$new(data)

Arguments

data: Raw CompoundProperties data from a snapshot.

Returns

A new CompoundProperties object.

`CompoundProperties$clone()`

The objects of this class are cloneable with this method.

Usage

CompoundProperties$clone(deep = FALSE)

Arguments

deep: Whether to make a deep clone.