6.5. DESRES file format —
DMSReader(filename, convert_units=True, n_atoms=None, **kwargs)¶
Reads both coordinates and velocities.
Changed in version 0.11.0: Frames now 0-based instead of 1-based
Create a Timestep, representing a frame of a trajectory
- n_atoms (int) – The total number of atoms this Timestep describes
- positions (bool, optional) – Whether this Timestep has position information [
- velocities (bool (optional)) – Whether this Timestep has velocity information [
- forces (bool (optional)) – Whether this Timestep has force information [
- 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
unitcell dimensions (A, B, C, alpha, beta, gamma)