Datasets¶

MSMBuilder prior to version 3.6 relied on the dataset utility for trajectory loading and intermediate data persistence. The two types of objects to be persisted on disk are datasets and models.

Datasets¶

A dataset is a collection of timeseries, or “sequences”. Each timeseries usually represents a single molecular dynamics trajectory, and may be represented in a number of different formats

A sequence may be an instance of mdtraj.Trajectory, a molecular dynamics trajectory object.
A sequence may be a numpy 2D array with shape n_frames x n_features, representing the projection of each frame in molecular dynamics trajectory into some vector space of dimension \(\mathbb{R}^{n_{features}}\). The leading dimension of length n_frames indexes over the timeseries. For example, featurization takes a list of trajectories and returns a list of feature arrays.
A sequence may be an integer-valued 1D array with shape n_frames. For example, clustering takes a list of feature arrays and returns a list of sequences of state indices.

Datasets on Disk¶

MSMBuilder can read and write datasets to and from disk in two formats: hdf5 and dir-npy. From the Python API, you must choose which format to write. The command-line application chooses the most sensible option for you.

With HDF5, the dataset containing all of the trajectories is contained in a single file on disk. This is generally the most convenient, but can be unwieldy for large datasets. The transformed output of msmb tICA, msmb PCA, and clustering commands is stored in HDF5 format.

The dir-npy format stores the dataset as a collection of uncompressed numpy .npy files in a directory on disk. This is the most suitable for large datasets, because it enables features like memory-mapped IO. The transformed output of msmb Featurizer commands are stored in dir-npy format.

Trajectory Datasets - Read only¶

Trajectory datasets are loaded using MDTraj. This requires specifying a glob pattern for the trajectories, as well as the topology. MSMBuilder does not write trajectory datasets.

Provenance Information¶

When msmbuilder saves a dataset, it also saves information which can be used to trace the provenance of the dataset.

$ msmb AtomPairsFeaturizer --out atom_pairs  --trjs '*.dcd'  --pair_indices atom_indices.txt  --top top.pdb

[...]

$ ls atom_pairs
00000000.npy   00000002.npy   00000004.npy   00000006.npy   00000008.npy   PROVENANCE.txt
00000001.npy   00000003.npy   00000005.npy   00000007.npy   00000009.npy

$ cat atom_pairs/PROVENANCE.txt
MSMBuilder Dataset:
  MSMBuilder:       3.0.0-beta.dev-99bc8a9
  Command:  msmb AtomPairsFeaturizer --out atom_pairs  --trjs '*.dcd'  --pair_indices
  Path:             atom_pairs/
  Username: rmcgibbo
  Hostname: Computer-3.local
  Date:             December 01, 2014 12:16 AM
  Comments:

== Derived from ==
MDTraj dataset:
  path:             *.dcd
  topology: /Users/rmcgibbo/msmbuilder_data/alanine_dipeptide/top.pdb
  stride:   1
  atom_indices      None

Models¶

MSMBuilder models can be losslessly persisted to disk using Python’s pickle infrastructure. We recommend using the functions msmbuilder.utils.load() and msmbuilder.utils.dump() to load and save models respectively. The pickle format is not secure against malicious attacks. Don’t load MSMBuilder models from untrusted sources.

Functions¶

msmbuilder.dataset.dataset(path, mode='r', fmt=None, verbose=False, **kwargs)¶

Open a dataset object

MSMBuilder supports several dataset ‘formats’ for storing lists of sequences on disk.

This function can also be used as a context manager.

Parameters:

path : str

The path to the dataset on the filesystem

mode : {‘r’, ‘w’, ‘a’}

Open a dataset for reading, writing, or appending. Note that some formats only support a subset of these modes.

fmt : {‘dir-npy’, ‘hdf5’, ‘mdtraj’}

The format of the data on disk

dir-npy

A directory of binary numpy files, one file per sequence

hdf5

A single hdf5 file with each sequence as an array node

mdtraj

A read-only set of trajectory files that can be loaded with mdtraj

verbose : bool

Whether to print information about the dataset

msmbuilder.utils.dump(value, filename, compress=None, cache_size=None)¶

Save an arbitrary python object using pickle.

Parameters:

value : any Python object

The object to store to disk using pickle.

filename : string

The name of the file in which it is to be stored

compress : None

No longer used

cache_size : positive number, optional

No longer used