Molecule Class¶

Overview¶

Represents a molecule composed of multiple particles

add_particle(self: smolsat._smolsat_core.Molecule, particle: smolsat._smolsat_core.Particle) -> None

Add particle to molecule

center_of_mass(self: smolsat._smolsat_core.Molecule, frame: int) -> smolsat._smolsat_core.Coordinate

Calculate center of mass at given frame

center_of_mass_unwrapped(self: smolsat._smolsat_core.Molecule, frame: int) -> smolsat._smolsat_core.Coordinate

Calculate center of mass using unwrapped coordinates

gyration_radius(self: smolsat._smolsat_core.Molecule, frame: int) -> float

Calculate radius of gyration at given frame

id(self: smolsat._smolsat_core.Molecule) -> int

Get molecule ID

num_particles(self: smolsat._smolsat_core.Molecule) -> int

Get number of particles

particle(self: smolsat._smolsat_core.Molecule, index: int) -> smolsat._smolsat_core.Particle

Get particle by index

type_name(self: smolsat._smolsat_core.Molecule) -> str

Get molecule type name

import smolsat

# Create Molecule instance
# Molecule usage example