block_averaging¶
-
mdtools.check.
block_averaging
(n_blocks, n_frames, check_CPUs=False, verbose=True)[source]¶ Check if the number of blocks for block averaging is chosen properly.
The number of blocks must be greater than zero, but less than the number of available frames.
- Parameters
n_blocks (int) – Number of blocks for block averaging.
n_frames (int) – The number of frames available for analysis, i.e. the number of frames that are/were actually read, not the total number of frames in the trajectory.
check_CPUs (bool, optional) – If
True
, check if the number of available CPUs is a multiple of the number of blocks (or the other way round). If this is not the case, a warning is raised.verbose (bool, optional) – If
True
(default), any changes to n_blocks are printed to standard output.
- Returns
n_blocks (int) – The input or a corrected number of blocks.
block_size (int) – The number of frames available for analysis per block.
- Warns
RuntimeWarning – If check_CPUs is
True
and the number of available CPUs is not an integer multiple of n_blocks (or the other way round).
See also
mdtools.check.frame_slicing()
Check if the input parameters are suitable for slicing MDAnalysis trajectories
mdtools.check.frame_lag()
Check if a frame lag (‘lag time’) is chosen properly
mdtools.check.time_step()
Check whether all frames in a MDAnalysis trajectory have the same
time step