pytrr
pytrr is a Python package for reading .trr [1] files from GROMACS [2].
pytrr is intended as a lightweight, pure Python, library for reading .trr trajectories and it gives access to positions, velocities, etc. as numpy arrays.
Example
from pytrr import GroTrrReader
with GroTrrReader('traj.trr') as trrfile:
for frame in trrfile:
print(frame['step'])
frame_data = trrfile.get_data()
print(frame_data['x'][0])Installation
pytrr can be installed via pip:
pip install pytrr
References
1 maintainer
Metadata
1 maintainer
Release files for pytrr 0.5.0
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| pytrr-0.5.0.tar.gz | 18.3 kB | Without provenance | Details |
Release files / pytrr-0.5.0.tar.gz
| Download URL | pytrr-0.5.0.tar.gz |
|---|---|
| Size | 18.3 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
4824f21ea779342553a1bd9b0e8e8c7c1af971f937cfb02776ea675968057296
|
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817e440748492a4f68f3a9780056d5eb9458c5ef1e76befd94550c7ad22626cf
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| Upload date | |
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No |
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twine/4.0.0 CPython/3.9.12
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Security for pytrr 0.5.0
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