Test helpers

Validate and reshape gradient to contiguous (atom_count, 3) LE array.

* Calculate the full valency (e.g. number of expected bonds) for a given atom. * This function is adapted from the MDL valence model to indicate when

Return the length of the first matching prefix, or 0 if none match.

use alpha, beta, gamma in degrees

* Reset the error counter. */

Calculate current temperature from kinetic energy

Default colors that adapt to dark/light mode

* Calculate the dihedral angle between three bond vectors. * @param b0 The first bond vector (a-b) * @param b1 The second bond vector (b-c) * @para