flory.constraint.no

Module for no constraint.

Classes

NoConstraint	Class for no constraints.
NoConstraintCompiled	Compiled class for no constraint.

class NoConstraint(num_feat)

Bases: ConstraintBase

Class for no constraints.

Parameters:

num_feat (int) – Number of features \(N_\mathrm{S}\).

Public Methods:

Inherited from ConstraintBase:

compiled(**kwargs_full)

Make a compiled constraint instance for CoexistingPhasesFinder.

Private Methods:

_compiled_impl()

Implementation of creating a no constraint instance.

Inherited from ConstraintBase:

_compiled_impl(**kwargs)

Implementation of creating a compiled constraint instance (Interface).

---

_compiled_impl()

Implementation of creating a no constraint instance.

Returns:

Instance of NoConstraintCompiled.

Return type:

NoConstraintCompiled

compiled(**kwargs_full)

Make a compiled constraint instance for CoexistingPhasesFinder.

This function requires the implementation of _compiled_impl(). The constraint instance is a compiled class, which must implement a list of methods or properties. See ConstraintBaseCompiled for the list and the detailed information. Also see CanonicalEnsembleCompiled for an example of the implementation.

Parameters:

kwargs_full – The keyword arguments for _compiled_impl() but allowing redundant arguments.

Returns:

The compiled constraint instance.

Return type:

ConstraintBaseCompiled

class NoConstraintCompiled(num_feat)

Bases: ConstraintBaseCompiled

Compiled class for no constraint.

Parameters:

num_feat – Number of features \(N_\mathrm{S}\).

Public Data Attributes:

num_feat	Number of features \(N_\mathrm{S}\).
potential	The potential for features generated by the constraint.
volume_derivative	The volume derivatives of the constraint part of entropic energy.

Inherited from ConstraintBaseCompiled:

num_feat	Number of features \(N_\mathrm{S}\).
potential	The potential for features generated by the constraint.
volume_derivative	The volume derivatives of the constraint part of entropic energy.

Public Methods:

initialize(num_part)	Initialize the internal data of the constraint.
prepare(phis_feat, Js, masks)	Prepare the constraint.
evolve(step, masks)	Evolve the internal state of the constraint.

Inherited from ConstraintBaseCompiled:

initialize(num_part)	Initialize the internal data of the constraint.
prepare(phis_feat, Js, masks)	Prepare the constraint.
evolve(step, masks)	Evolve the internal state of the constraint.

---

property num_feat: int

Number of features \(N_\mathrm{S}\).

property potential: ndarray

The potential for features generated by the constraint.

This property typically contains the Jacobian of the constraint part of the free energy with respect to the volume fractions of the features, which is an array with the size of \(N_\mathrm{S} \times N_\mathrm{M}\). Note that this property should be used after prepare() is called.

property volume_derivative: ndarray

The volume derivatives of the constraint part of entropic energy.

This property typically contains the Jacobian of the constraint part of the free energy with respect to the volumes of the compartments, which is an array with the size of \(N_\mathrm{M}\). Note that this property should be used after prepare() is called.

initialize(num_part)

Initialize the internal data of the constraint.

Typically this function initialize the Lagrange multiplier according to the number of compartments.

Parameters:

num_part (int) – Constant. Number of compartments \(N_\mathrm{M}\).

Return type:

None

prepare(phis_feat, Js, masks)

Prepare the constraint.

This function prepares the constraint according to the volume fractions of features and the masks of the compartments. Usually this includes the calculation of potential and volume_derivative.

Parameters:

• phis_feat (ndarray) – Constant. The 2D array with the size of \(N_\mathrm{S} \times N_\mathrm{M}\), containing the volume fractions of features \(\phi_r^{(m)}\).

• Js (ndarray) – Constant. The 1D array with the size of \(N_\mathrm{M}\), containing the relative volumes of compartments \(J_m\).

• masks (ndarray) – Constant. The 1D array with the size of \(N_\mathrm{M}\), containing the masks to mark whether the compartment is living or not.

Return type:

None

evolve(step, masks)

Evolve the internal state of the constraint.

Parameters:

• step (float) – Constant. The step size of the evolution.

• masks (ndarray) – Constant. The 1D array with the size of \(N_\mathrm{M}\), containing the masks to mark whether the compartment is living or not.

Returns:

the max absolute residue.

Return type:

float