pbc_tools

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

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Functions

extract_cell_diagonal(cell[, check_diagonal])	use when cell shape is (3, 3)
extract_multicell_diagonal(multicell[, ...])	use when cell shape is (n_frames, 3, 3)
find_mic(vecs, cell)	Compute the minimum image displacement of vectors under periodic boundary conditions.
is_diagonal_cell(cell[, rtol, atol])	use when cell shape is (3, 3)
is_diagonal_multicell(multicell[, rtol, atol])	use when cell shape is (n_frames, 3, 3)
validate_diagonal_cell([cell, multicell])