pwtools.dcd.read_dcd_data_f

pwtools.dcd.read_dcd_data_f(fn, convang=False, nstephdr=False)[source]

Read dcd file. Wrapper for the Fortran version in dcd.f90. Deprecated, use read_dcd_data() instead.

Parameters:

  • fn (str) – filename

  • convang (bool) – See read_dcd_data()

  • nstephdr (bool) – read nstep from header (lammps) instead of walking the file twice (more safe but slower, works for all dcd flavors)

Returns:

ret

Return type:

See read_dcd_data()

Examples

>>> # default settings read cp2k files
>>> cc,co = read_dcd_data_f('cp2k.dcd')
>>> cc,co = read_dcd_data_f('cp2k.dcd', convang=False, nstephdr=False)
>>> cc,co = read_dcd_data_f('lammps.dcd', convang=True, nstephdr=True)
>>> # more safe if you don't trust nstep from the header
>>> cc,co = read_dcd_data_f('lammps.dcd', convang=True, nstephdr=False)