duello 0.1.5__tar.gz → 0.1.6__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {duello-0.1.5 → duello-0.1.6}/Cargo.lock +1 -1
- {duello-0.1.5 → duello-0.1.6}/Cargo.toml +1 -1
- {duello-0.1.5 → duello-0.1.6}/PKG-INFO +1 -1
- {duello-0.1.5 → duello-0.1.6}/pyproject.toml +1 -1
- {duello-0.1.5 → duello-0.1.6}/.cargo/config.toml +0 -0
- {duello-0.1.5 → duello-0.1.6}/.github/dependabot.yml +0 -0
- {duello-0.1.5 → duello-0.1.6}/.github/workflows/rust.yml +0 -0
- {duello-0.1.5 → duello-0.1.6}/.gitignore +0 -0
- {duello-0.1.5 → duello-0.1.6}/.vscode/extensions.json +0 -0
- {duello-0.1.5 → duello-0.1.6}/.vscode/launch.json +0 -0
- {duello-0.1.5 → duello-0.1.6}/.vscode/settings.json +0 -0
- {duello-0.1.5 → duello-0.1.6}/.zed/settings.json +0 -0
- {duello-0.1.5 → duello-0.1.6}/.zenodo.json +0 -0
- {duello-0.1.5 → duello-0.1.6}/LICENSE +0 -0
- {duello-0.1.5 → duello-0.1.6}/README.md +0 -0
- {duello-0.1.5 → duello-0.1.6}/assets/atoms.yml +0 -0
- {duello-0.1.5 → duello-0.1.6}/assets/convert-calvados3.ipynb +0 -0
- {duello-0.1.5 → duello-0.1.6}/assets/duello-logo.png +0 -0
- {duello-0.1.5 → duello-0.1.6}/assets/illustration.png +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/calvados3/4lzt.xyz +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/calvados3/calvados3.yaml +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/calvados3/topology.yaml +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/cppm/cppm-p00.xyz +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/cppm/cppm-p18.xyz +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/cppm/topology.yaml +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/cppm/virial-integration.ipynb +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/lazy_static.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/lookup.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/notebook/interpolation-error.ipynb +0 -0
- {duello-0.1.5 → duello-0.1.6}/examples/notebook/plot_potential.py +0 -0
- {duello-0.1.5 → duello-0.1.6}/pdb2xyz/.python-version +0 -0
- {duello-0.1.5 → duello-0.1.6}/pdb2xyz/README.md +0 -0
- {duello-0.1.5 → duello-0.1.6}/pdb2xyz/main.py +0 -0
- {duello-0.1.5 → duello-0.1.6}/pdb2xyz/pyproject.toml +0 -0
- {duello-0.1.5 → duello-0.1.6}/scripts/calvados3.sh +0 -0
- {duello-0.1.5 → duello-0.1.6}/scripts/colab.ipynb +0 -0
- {duello-0.1.5 → duello-0.1.6}/scripts/cppm.sh +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/energy.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/fibonacci.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/icoscan.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/icosphere.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/icotable.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/lib.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/main.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/report.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/sample.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/spherical.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/structure.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/table.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/vertex.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/src/virial.rs +0 -0
- {duello-0.1.5 → duello-0.1.6}/uv.lock +0 -0
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[package]
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name = "duello"
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version = "0.1.
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version = "0.1.6"
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edition = "2021"
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description = "Calculates the osmotic second virial coefficient (B2), and dissociation constant (Kd), for two rigid (macro)molecules, e.g. globular proteins. Done by explicit summation of the partition function in six dimensions (angular space and rigid-body separation). Calvados 3 parameters for use with coarsed grained amino acids are provided, but any pair-wise additivie potential can be used."
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authors = ["Mikael Lund <lyssky@icloud.com>"]
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Metadata-Version: 2.4
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Name: duello
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Version: 0.1.
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Version: 0.1.6
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Requires-Dist: pdb2xyz>=0.1.2
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License-File: LICENSE
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Summary: Calculates the osmotic second virial coefficient (B2), and dissociation constant (Kd), for two rigid (macro)molecules, e.g. globular proteins. Done by explicit summation of the partition function in six dimensions (angular space and rigid-body separation). Calvados 3 parameters for use with coarsed grained amino acids are provided, but any pair-wise additivie potential can be used.
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