dcd

Read dcd files. Some timings (in ipython). Reading lammps files, not using convang here, so angles are not converted but this is only a speed test.

>>> %timeit cc,co=dcd.read_dcd_data_ref('lmp.out.dcd')
100 loops, best of 3: 3.35 ms per loop

>>> %timeit cc,co=dcd.read_dcd_data_f('lmp.out.dcd')
1000 loops, best of 3: 455 µs per loop

>>> %timeit cc,co=dcd.read_dcd_data_f('lmp.out.dcd', nstephdr=True)
1000 loops, best of 3: 241 µs per loop

>>> # pure numpy wins!
>>> %timeit cc,co=dcd.read_dcd_data('lmp.out.dcd')
10000 loops, best of 3: 114 µs per loop

HEADER_DTYPE	DType class corresponding to the scalar type and dtype of the same name.
HEADER_TYPES	Built-in mutable sequence.
read_dcd_data(fn[, convang])	Read dcd file.
read_dcd_data_f(fn[, convang, nstephdr])	Read dcd file.
read_dcd_data_ref(fn[, convang])	Read dcd file.
read_dcd_header(fn)	Shortcut function for reading the header from fn, using HEADER_DTYPE.