6.29. Timestep Class — MDAnalysis.coordinates.timestep

Derive other Timestep, classes from the classes in this module. The derived classes must follow the Trajectory API.

6.29.1. Timestep

A Timestep holds information for the current time frame in the trajectory. It is one of the central data structures in MDAnalysis.

class MDAnalysis.coordinates.timestep.Timestep
__init__()

Create a Timestep, representing a frame of a trajectory

Parameters

  • n_atoms (uint64) – 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 time is 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.

Changed in version 2.3.0: Added the dtype attribute hardcoded to float32.

classmethod from_coordinates(cls, positions=None, velocities=None, forces=None, **kwargs)

Create an instance of this Timestep, from coordinate data

Can pass position, velocity and force data to form a Timestep.

New in version 0.11.0.

classmethod from_timestep(cls, Timestep other, **kwargs)

Create a copy of another Timestep, in the format of this Timestep

New in version 0.11.0.

n_atoms

A read only view of the number of atoms this Timestep has

Changed in version 0.11.0: Changed to read only property

frame

frame number (0-based)

Changed in version 0.11.0: Frames now 0-based; was 1-based

time

The time in ps of this timestep

This is calculated as:

time = ts.data['time_offset'] + ts.time

Or, if the trajectory doesn’t provide time information:

time = ts.data['time_offset'] + ts.frame * ts.dt

New in version 0.11.0.

dt

The time difference in ps between timesteps

Note

This defaults to 1.0 ps in the absence of time data

New in version 0.11.0.

positions

A record of the positions of all atoms in this Timestep Setting this attribute will add positions to the Timestep if they weren’t originally present.

Returns

positions – position data of shape (n_atoms, 3) for all atoms

Return type

numpy.ndarray with dtype numpy.float32

Raises

MDAnalysis.exceptions.NoDataError – if the Timestep has no position data

Changed in version 0.11.0: Now can raise NoDataError when no position data present

velocities

A record of the velocities of all atoms in this Timestep Setting this attribute will add velocities to the Timestep if they weren’t originally present.

Returns

velocities – velocity data of shape (n_atoms, 3) for all atoms

Return type

numpy.ndarray with dtype numpy.float32

Raises

MDAnalysis.exceptions.NoDataError – if the Timestep has no velocity data

New in version 0.11.0.

forces

A record of the forces of all atoms in this Timestep Setting this attribute will add forces to the Timestep if they weren’t originally present.

Returns

forces – force data of shape (n_atoms, 3) for all atoms

Return type

numpy.ndarray with dtype numpy.float32

Raises
has_positions

A boolean of whether this Timestep has position data This can be changed to True or False to allocate space for or remove the data.

New in version 0.11.0.

has_velocities

A boolean of whether this Timestep has velocity data This can be changed to True or False to allocate space for or remove the data.

New in version 0.11.0.

has_forces

A boolean of whether this Timestep has force data This can be changed to True or False to allocate space for or remove the data.

New in version 0.11.0.

_pos

numpy.ndarray of dtype float32 of shape (n_atoms, 3) and internal C order, holding the raw cartesian coordinates (in MDAnalysis units, i.e. Å).

Note

Normally one does not directly access _pos but uses the coordinates() method of an AtomGroup but sometimes it can be faster to directly use the raw coordinates. Any changes to this array are immediately reflected in atom positions. If the frame is written to a new trajectory then the coordinates are changed. If a new trajectory frame is loaded, then all contents of _pos are overwritten.

_velocities

numpy.ndarray of dtype float32. of shape (n_atoms, 3), holding the raw velocities (in MDAnalysis units, i.e. typically Å/ps).

Note

Normally velocities are accessed through the velocities or the velocities() method of an AtomGroup

_velocities only exists if the has_velocities flag is True

New in version 0.7.5.

_forces

numpy.ndarray of dtype float32. of shape (n_atoms, 3), holding the forces

_forces only exists if has_forces is True

New in version 0.11.0: Added as optional to Timestep

dtype
The NumPy dtype of the timestep, all arrays in the timestep will

have this dtype. Currently hardcoded to float32.

New in version 2.3.0: Added dtype

dimensions

View of unitcell dimensions (A, B, C, alpha, beta, gamma)

lengths a, b, c are in the MDAnalysis length unit (Å), and angles are in degrees.

triclinic_dimensions

The unitcell dimensions represented as triclinic vectors

Returns

A (3, 3) numpy.ndarray of unit cell vectors

Return type

numpy.ndarray

Examples

The unitcell for a given system can be queried as either three vectors lengths followed by their respective angle, or as three triclinic vectors.

>>> ts.dimensions
array([ 13.,  14.,  15.,  90.,  90.,  90.], dtype=float32)
>>> ts.triclinic_dimensions
array([[ 13.,   0.,   0.],
       [  0.,  14.,   0.],
       [  0.,   0.,  15.]], dtype=float32)

Setting the attribute also works:

>>> ts.triclinic_dimensions = [[15, 0, 0], [5, 15, 0], [5, 5, 15]]
>>> ts.dimensions
array([ 15.        ,  15.81138802,  16.58312416,  67.58049774,
        72.45159912,  71.56504822], dtype=float32)

See also

MDAnalysis.lib.mdamath.triclinic_vectors()

New in version 0.11.0.

volume

volume of the unitcell

data

dict that holds arbitrary per Timestep data

New in version 0.11.0.

__getitem__()

Get a selection of coordinates

ts[i]

return coordinates for the i’th atom (0-based)

ts[start:stop:skip]

return an array of coordinates, where start, stop and skip correspond to atom indices, MDAnalysis.core.groups.Atom.index (0-based)

__eq__()

Compare with another Timestep

New in version 0.11.0.

__iter__()

Iterate over coordinates

for x in ts

iterate of the coordinates, atom by atom

copy(self)

Make an independent (“deep”) copy of the whole Timestep.

copy_slice(self, sel)

Make a new Timestep containing a subset of the original Timestep.

Parameters

sel (array_like or slice) – The underlying position, velocity, and force arrays are sliced using a list, slice, or any array-like.

Returns

A Timestep object of the same type containing all header information and all atom information relevant to the selection.

Return type

Timestep

Note

The selection must be a 0 based slice or array of the atom indices in this Timestep

Example

Using a Python slice object:

new_ts = ts.copy_slice(slice(start, stop, step))

Using a list of indices:

new_ts = ts.copy_slice([0, 2, 10, 20, 23])

New in version 0.8.

Changed in version 0.11.0: Reworked to follow new Timestep API. Now will strictly only copy official attributes of the Timestep.