Utils
Utils
- flowermd.utils.utils.get_target_box_mass_density(density, mass, x_constraint=None, y_constraint=None, z_constraint=None)
Utility for calculating box lengths that match a given mass density.
If no constraints are set, the target box is cubic. Setting constraints will hold those box vectors constant and adjust others to match the target density.
- Parameters:
density (float, or unyt.unyt_array, required) – The density used to calculate volume.
mass (float, or unyt.unyt_array, required) – The mass used to calculate volume.
x_constraint (float, optional, defualt=None) – Fixes the box length (nm) along the x axis.
y_constraint (float, optional, default=None) – Fixes the box length (nm) along the y axis.
z_constraint (float, optional, default=None) – Fixes the box length (nm) along the z axis.
- flowermd.utils.utils.get_target_box_number_density(density, n_beads, x_constraint=None, y_constraint=None, z_constraint=None)
Utility for calculating box lengths that match a given number density.
If no constraints are set, the target box is cubic. Setting constraints will hold those box vectors constant and adjust others to match the target density.
- Parameters:
density (float, or unyt.unyt_array, required) – The density used to calculate volume.
n_beads (int, required) – The number of beads used to calculate volume.
x_constraint (float, optional, defualt=None) – Fixes the box length (nm) along the x axis.
y_constraint (float, optional, default=None) – Fixes the box length (nm) along the y axis.
z_constraint (float, optional, default=None) – Fixes the box length (nm) along the z axis.