Location of data files for Pytim examples and tests

Real MD simulation data are stored in the data/ subdirectory.

Example: load an example trajectory

>>> import MDAnalysis as mda
>>> import pytim
>>> import numpy as np
>>> from pytim.datafiles import *
>>> u         = mda.Universe(WATER_GRO,WATER_XTC)
>>> print(u)
<Universe with 12000 atoms>

Example: list all configurations

>>> for config in sorted(pytim_data.config):
...     print("{:20s} {:s}".format(config,pytim_data.description[config]))
CCL4_WATER_GRO       Carbon tetrachloride/TIP4p water interface
FULLERENE_PDB        fullerene
GLUCOSE_PDB          solvated beta-d-glucose
LJ_GRO               Lennard-Jones liquid/vapour interface
MICELLE_PDB          DPC micelle
WATERSMALL_GRO       small SPC water/vapour interface
WATER_520K_GRO       SPC/E water/vapour interface, 520K
WATER_550K_GRO       SPC/E water/vapour interface, 550K
WATER_GRO            SPC water/vapour interface
WATER_PDB            SPC water/vapour interface
WATER_XYZ            SPC water/vapour interface

Example: list all topologies

>>> print(np.sort(pytim_data.topol))

Example: list all trajectories

>>> print (np.sort(pytim_data.traj))

Example: list all files, file type, file format and description

>>> for label in  pytim_data.label:
...      type        = pytim_data.type[label]
...      format      = pytim_data.format[label]
...      description = pytim_data.description[label]