coulomb_explode_batch#
- atompy.physics.coltrims.coulomb_explode_batch(molecules, time_end_fs, time_stepsize_fs, pickle_fname=None, n_jobs=-2)[source]#
Coulomb explode a batch of molecules.
Attention
This function is slow. It uses native Python code and inefficient memory layout for its core computations.
- Parameters:
- molecules
ndarrayofMolecule The molecules.
It is assumed that all attributes of the molecules (positions, speeds, masses) are given in a.u.
- time_end_fs
float, default 5000 fs The time up to which the Coulomb explosion is simulated (in fs).
- time_step_fs
float, default 1 fs The time steps in which the Coulomb explosion is simulated (in fs).
- pickle_fname
str| PathLike, optional If provided, pickle output and save it.
- n_jobs
int, default -2 The number of jobs started.
The default value creates number-of-CPUs minus 1 jobs.
See n_jobs descriptions of joblibs.Parallel for more information.
- molecules
- Returns:
MoleculeA
!Moleculeinstance describing the state of the initial molecule after time_end_fs.