cemd.build.SolutionBuilder#

class SolutionBuilder(density=1.0, molarities=<factory>, counts=<factory>, structures=<factory>)[source]#

Bases: object

Blueprint for creating a solution.

This blueprint defines WHAT the solution contains (composition), not HOW it is built (geometry). The geometry is determined by the builder or method that uses this blueprint.

Parameters:

densityfloat, default=1.0: Target density in g/cm³
molaritiesdict, optional: Species molarities in mol/L
countsdict, optional: Species explicit counts (number of molecules/ions)
structuresdict, optional: Custom AtomicSystem structures for complex molecules

Examples

>>> # Define a salt solution
>>> blueprint = SolutionBuilder(
...     density=1.0,
...     molarities={'NaCl': 0.1, 'KCl': 0.05}
... )

>>> # Use in different contexts
>>> solution = blueprint.build(box=[30, 30, 30])  # Standalone
>>> system = surface.add_liquid_layer(blueprint, thickness=30.0)  # Layer
>>> system = surface.add_droplet(blueprint, radius=15.0)  # Droplet

>>> # Pure water
>>> water = SolutionBuilder.from_water()

>>> # With explicit counts
>>> blueprint = SolutionBuilder(
...     density=1.0,
...     counts={'Na': 50, 'Cl': 50}
... )

__init__(density=1.0, molarities=<factory>, counts=<factory>, structures=<factory>)#

Methods

`build`	Build a standalone solution system from this blueprint.
`build_hemisphere`	Build a hemispherical solution system from this blueprint.
`from_water`	Create a blueprint for pure water.
`get_solute_mass`	Calculate total mass of solutes in atomic mass units for a given volume.
`get_water_count`	Calculate number of water molecules for a given volume.
`to_counts`	Convert molarities to explicit counts for a given volume and combine them with explicitly specified counts.

Attributes

`density`
`molarities`
`counts`
`structures`