ppmd.utility.dl_poly module

ppmd.utility.dl_poly.get_control_value(src=None, key=None)

ppmd.utility.dl_poly.get_field_value(src=None, key=None)

ppmd.utility.dl_poly.read_control(filename=None)

Read a DL POLY CONTROL file and return a list of the values found. :param filename: :return:

ppmd.utility.dl_poly.read_domain_extent(filename=None)

Read domain extent from DL_POLY CONFIG file. :arg str filename: File name of CONFIG file. :returns: numpy array of domain extent.

ppmd.utility.dl_poly.read_field(filename=None)

Read a DL POLY FIELD file and return a dict of the values found. :param filename: :return:

ppmd.utility.dl_poly.read_forces(filename=None)

Read forces from DL_POLY config. :arg str filename: File name of CONFIG file. :returns: numpy array of forces read from config.

ppmd.utility.dl_poly.read_ids(filename)

Read atom ids from a DL_POLY config file :param filename: CONFIG file to read :return: np.array of ids

ppmd.utility.dl_poly.read_positions(filename=None)

Read positions from DL_POLY config. :arg str filename: File name of CONFIG file. :returns: numpy array of positions read from config.

ppmd.utility.dl_poly.read_symbols(filename)

Read atom symbols from a DL_POLY config file :param filename: CONFIG file to read :return: np.array of symbols

ppmd.utility.dl_poly.read_velocities(filename=None)

Read velocities from DL_POLY config. :arg str filename: File name of CONFIG file. :returns: numpy array of velocities read from config.