Observables¶

`BondOrderParameters`
`ConvexHull`	Construct the a convex hull of the system, which is the smallest convex set that contains the set of points constituted by the particles’ coordinates of the given system.
`FormFactor`
`PoreSize`
`MSD`
`StructureFactor`

class baggianalysis.core.BondOrderParameters(self: baggianalysis.core.BondOrderParameters, orders_to_compute: Set[int], compute_avg_qs: bool = True, compute_qs: bool = False, compute_avg_ws: bool = False, compute_ws: bool = False) → None ¶

Bases: pybind11_builtins.pybind11_object

analyse_system(self: baggianalysis.core.BondOrderParameters, arg0: baggianalysis.core.System) → None ¶

analyse_trajectory(self: baggianalysis.core.BondOrderParameters, arg0: baggianalysis.core.BaseTrajectory) → None ¶

result(self: baggianalysis.core.BondOrderParameters) → List[List[float]]¶

class baggianalysis.core.ConvexHull(self: baggianalysis.core.ConvexHull) → None ¶

Bases: pybind11_builtins.pybind11_object

Construct the a convex hull of the system, which is the smallest convex set that contains the set of points constituted by the particles’ coordinates of the given system.

analyse_system(self: baggianalysis.core.ConvexHull, arg0: baggianalysis.core.System) → None ¶

analyse_trajectory(self: baggianalysis.core.ConvexHull, arg0: baggianalysis.core.BaseTrajectory) → None ¶

result(self: baggianalysis.core.ConvexHull) → ba::ConvexHullResult¶

class baggianalysis.core.ConvexHullResult(self: baggianalysis.core.ConvexHullResult) → None ¶

Bases: pybind11_builtins.pybind11_object

The actual convex hull.

property area¶: The area of the convex hull.

property triangles¶: A list of Triangles that compose the convex hull.

property vertices¶: The vertices that compose the convex hull. These are a subset of the particles of the system.

property volume¶: The volume of the convex hull.

class baggianalysis.core.ConvexHullTriangle¶

Bases: pybind11_builtins.pybind11_object

A triangle of the convex hull mesh. It contains its three vertices as well as its normal (i.e. the normal unit vector pointing outwards).

area(self: baggianalysis.core.ConvexHullTriangle) → float ¶: Return the area of the triangle.

property normal¶: The unit vector orthogonal to the triangle surface which points towards the exterior of convex hull.

property v1¶: The first vertex.

property v2¶: The second vertex along the counter-clock-wise contour of the triangle.

property v3¶: The second vertex along the counter-clock-wise contour of the triangle.

volume(self: baggianalysis.core.ConvexHullTriangle) → float ¶: Return the volume of the triangle.

class baggianalysis.core.FormFactor(self: baggianalysis.core.FormFactor, arg0: List[float], arg1: int, arg2: bool) → None ¶

Bases: pybind11_builtins.pybind11_object

analyse_particle_set(self: baggianalysis.core.FormFactor, arg0: baggianalysis.core.ParticleSet) → None ¶

analyse_system(self: baggianalysis.core.FormFactor, arg0: baggianalysis.core.System) → None ¶

analyse_trajectory(self: baggianalysis.core.FormFactor, arg0: baggianalysis.core.BaseTrajectory) → None ¶

result(self: baggianalysis.core.FormFactor) → Dict[float, float]¶

class baggianalysis.core.PoreSize(self: baggianalysis.core.PoreSize, N_attempts: int, r_cut: float = 1.0, particle_radius: float = 0.5, max_time: float = 1.0) → None ¶

Bases: pybind11_builtins.pybind11_object

analyse_system(self: baggianalysis.core.PoreSize, arg0: baggianalysis.core.System) → None ¶

analyse_trajectory(self: baggianalysis.core.PoreSize, arg0: baggianalysis.core.BaseTrajectory) → None ¶

radius(self: baggianalysis.core.PoreSize, arg0: glm::tvec3<scalar, P>) → float ¶

result(self: baggianalysis.core.PoreSize) → List[float]¶

class baggianalysis.core.MSD(self: baggianalysis.core.MSD, arg0: int, arg1: bool) → None ¶

Bases: pybind11_builtins.pybind11_object

analyse_and_print(self: baggianalysis.core.MSD, arg0: baggianalysis.core.BaseTrajectory, arg1: str) → None ¶

analyse_trajectory(self: baggianalysis.core.MSD, arg0: baggianalysis.core.BaseTrajectory) → None ¶

result(self: baggianalysis.core.MSD) → Dict[int, float]¶

class baggianalysis.core.StructureFactor(self: baggianalysis.core.StructureFactor, arg0: float, arg1: int, arg2: float) → None ¶

Bases: pybind11_builtins.pybind11_object

analyse_system(self: baggianalysis.core.StructureFactor, arg0: baggianalysis.core.System) → None ¶

analyse_trajectory(self: baggianalysis.core.StructureFactor, arg0: baggianalysis.core.BaseTrajectory) → None ¶

clear_b_factors(self: baggianalysis.core.StructureFactor) → None ¶: Reset the b-factors to their default values (b = 1 for each particle).

destructured_from_system(self: baggianalysis.core.StructureFactor, system: baggianalysis.core.System) → baggianalysis.core.DestructuredStructureFactor ¶

Compute and return the single-particle contributions (splitted as cosine and sine contributions stored in a DestructuredStructureFactor instance) that make up the structure factor.

Parameters: system (System) – The input system.
Returns: The final result of the computation.
Return type: DestructuredStructureFactor

result(self: baggianalysis.core.StructureFactor) → Dict[float, float]¶

set_b_factors(self: baggianalysis.core.StructureFactor, b_factors: List[float]) → None ¶

Set the particles’ b-factors (that is, the scattering amplitudes) that will be used to compute the structure factor.

Parameters: b_factors (List(float)) – The vector of b-factors to be used in the calculation of the S(q). The length of the vector should be equal to the number of particles in the system.

class baggianalysis.core.DestructuredStructureFactor(self: baggianalysis.core.DestructuredStructureFactor) → None ¶

Bases: pybind11_builtins.pybind11_object

property cos_contribs¶

property q_modules¶

property sin_contribs¶