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added example
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ljwoods2 committed Oct 20, 2024
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2 changes: 1 addition & 1 deletion docs/source/index.rst
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:caption: Contents:

installation
yiip_example
walkthrough
api
performance_considerations
zarrmd-file-spec/v0.2.0
benchmarks

29 changes: 29 additions & 0 deletions docs/source/yiip_example.rst
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YiiP Protein Example
====================

To get started immediately with *Zarrtraj*, we have made the topology and trajectory of the
[YiiP protein in a POPC membrane](https://www.mdanalysis.org/MDAnalysisData/yiip_equilibrium.html)
publicly available for streaming. The trajectory is stored in in the `zarrmd` format
for optimal streaming performance.

To access the trajectory, follow this example:

```python
import zarrtraj
import MDAnalysis as mda
import fsspec
with fsspec.open("gcs://zarrtraj-test-data/YiiP_system.pdb", "r") as top:
u = mda.Universe(
top, "gcs://zarrtraj-test-data/yiip.zarrmd", topology_format="PDB"
)
for ts in u.trajectory:
# Do something
```

While there is not yet an officially recommended way to access cloud-stored topologies, this
method of opening a Python `File`-like object from the topology URL in PDB format using *FSSpec*
works with MDAnalysis 2.7.0. Check back later for further development!
29 changes: 18 additions & 11 deletions joss_paper/paper.md
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authors:
- name: Lawson Woods
orcid: 0009-0003-0713-4167
affiliation: [3, 4]
- name: Hugo Macdermott-Opeskin
affiliation: [1, 2]
- name: Hugo MacDermott-Opeskin
orcid: 0000-0002-7393-7457
affiliation: [3]
- name: Edis Jakupovic
affiliation: [1, 2]
affiliation: [4, 5]
- name: Yuxuan Zhuang
orcid: 0000-0003-4390-8556
affiliation: [5, 6]
affiliation: [6, 7]
- name: Richard J Gowers
orcid: 0000-0002-3241-1846
- name: Oliver Beckstein
orcid: 000-0003-1340-0831
affiliation: [1, 2]
affiliation: [4, 5]
affiliations:
- name: Department of Physics, Arizona State University, Tempe, Arizona, United States of America
- name: School of Computing and Augmented Intelligence, Arizona State University, Tempe, Arizona, United States of America
index: 1
- name: Center for Biological Physics, Arizona State University, Tempe, AZ, United States of America
- name: School of Molecular Sciences, Arizona State University, Tempe, Arizona, United States of America
index: 2
- name: School of Computing and Augmented Intelligence, Arizona State University, Tempe, Arizona, United States of America
- name: Open Molecular Software Foundation, Davis, CA, United States of America
index: 3
- name: School of Molecular Sciences, Arizona State University, Tempe, Arizona, United States of America
- name: Center for Biological Physics, Arizona State University, Tempe, AZ, United States of America
index: 4
- name: Department of Computer Science, Stanford University, Stanford, CA 94305, USA.
- name: Department of Physics, Arizona State University, Tempe, Arizona, United States of America
index: 5
- name: Departments of Molecular and Cellular Physiology and Structural Biology, Stanford University School of Medicine, Stanford, CA 94305, USA.
- name: Department of Computer Science, Stanford University, Stanford, CA 94305, USA.
index: 6
- name: Departments of Molecular and Cellular Physiology and Structural Biology, Stanford University School of Medicine, Stanford, CA 94305, USA.
index: 7
date: 22 September 2024
bibliography: paper.bib
---
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and quantization to 3 digits of precision. See [performance considerations](https://zarrtraj.readthedocs.io/en/latest/performance_considerations.html)
for more.

# Example

The YiiP membrane protein trajectory [@YiiP:2019] used for benchmarking in this paper is publicly available for streaming from the Google Cloud Bucket *"gcs://zarrtraj-test-data"*. To access it,
follow the up-to-date instructions [here](https://zarrtraj.readthedocs.io/en/latest/yiip_example.html).

# Acknowledgements

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