coarse_grain

This is summary documentation for hippynn.molecular_dynamics.coarse_grain module. Click here for full documentation.

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Functions

cg_one_average(bead_values)	Unweighted average
cg_one_center_of_geometry_pbc(bead_values, ...)	Position center of geometry using PBC
cg_one_center_of_mass_pbc(bead_values, ...)	Position center of mass using PBC
cg_one_mass_weighted_average(bead_values, ...)	General mass-weighted average (eg.
cg_one_sum(bead_values)	Sum of values
coarse_grain_all(values, atom_to_bead, ...)	Apply a user-defined coarse_grain_one function to all beads across all frames.
compute_bead_indices(atom_to_bead)	Compute bead indices from an atom-to-bead mapping.
padded_ndarray_from_list(list_of_lists)
validate_bead_species(bead_species, ...)
validate_cells(cells, n_frames)
validate_nframes_natoms(value, value_name, ...)