6.4. DL_Poly format reader MDAnalysis.coordinates.DLPoly¶
Read DL Poly format coordinate files
-
class
MDAnalysis.coordinates.DLPoly.ConfigReader(filename, convert_units=True, n_atoms=None, **kwargs)[source]¶ DLPoly Config file Reader
New in version 0.11.0.
-
class
MDAnalysis.coordinates.DLPoly.HistoryReader(filename, **kwargs)[source]¶ Reads DLPoly format HISTORY files
New in version 0.11.0.
-
class
MDAnalysis.coordinates.DLPoly.Timestep(n_atoms, **kwargs)[source]¶ Create a Timestep, representing a frame of a trajectory
Parameters: - n_atoms (int) – The total number of atoms this Timestep describes
- positions (bool, optional) – Whether this Timestep has position information [
True] - velocities (bool (optional)) – Whether this Timestep has velocity information [
False] - forces (bool (optional)) – Whether this Timestep has force information [
False] - reader (Reader (optional)) – A weak reference to the owning Reader. Used for when attributes require trajectory manipulation (e.g. dt)
- dt (float (optional)) – The time difference between frames (ps). If
timeis set, then dt will be ignored. - time_offset (float (optional)) – The starting time from which to calculate time (in ps)
Changed in version 0.11.0: Added keywords for positions, velocities and forces. Can add and remove position/velocity/force information by using the
has_*attribute.-
dimensions¶ unitcell dimensions (A, B, C, alpha, beta, gamma)
lengths a, b, c are in the MDAnalysis length unit (Å), and angles are in degrees.
Setting dimensions will populate the underlying native format description of box dimensions