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README.md

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@@ -42,30 +42,30 @@ pip install git+https://github.com/cnpem/AtomPacker.git
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Packing nanoparticle atoms, based on ASE nanocluster, and filter atoms inside a target cavity.
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```python
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from AtomPacker import Cage
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>>> from AtomPacker import Cage
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# 1: Load structure from file
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cage = Cage()
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cage.load("tests/data/ZOCXOH.pdb")
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>>> cage = Cage()
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>>> cage.load("tests/data/ZOCXOH.pdb")
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# Uncomment to preview the cage structure.
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# cage.preview()
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>>> # cage.preview()
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# 2: Detect cavity
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cage.detect_cavity(step=0.25, probe_in=1.4, probe_out=10.0, removal_distance=1.0, volume_cutoff=5.0)
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>>> cage.detect_cavity(step=0.25, probe_in=1.4, probe_out=10.0, removal_distance=1.0, volume_cutoff=5.0)
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# Uncomment to preview the cavity structure for detection quality control.
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# cage.cavity.preview()
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>>> # cage.cavity.preview()
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# Show volume
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print(f"Cavity volume: {cage.cavity.volume} A^3")
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>>> print(f"Cavity volume: {cage.cavity.volume} A^3")
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# Uncomment to save the cavity structure.
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# cage.cavity.save("tests/cavity.pdb")
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>>> # cage.cavity.save("tests/cavity.pdb")
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# 3: Pack nanocluster into the cavity
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cage.pack(atom_type="Au", lattice_type="fcc", a=None, b=None, c=None)
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>>> cage.pack(atom_type="Au", lattice_type="fcc", a=None, b=None, c=None)
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# Uncomment to preview the cluster structure for quality control.
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# cage.cavity.preview()
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>>> # cage.cavity.preview()
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# Uncomment to save the cluster structure.
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# cage.cluster.save("tests/cluster.pdb")
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>>> # cage.cluster.save("tests/cluster.pdb")
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# Uncomment to preview the cage, cavity and cluster structure.
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# cage.preview(show_cavity=True, show_cluster=True)
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>>> # cage.preview(show_cavity=True, show_cluster=True)
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# Show summary
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print(cage.cluster.summary)
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>>> print(cage.cluster.summary)
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```
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## Architecture

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