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Update README.md
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jvsguerra authored Jun 27, 2024
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Expand Up @@ -42,30 +42,30 @@ pip install git+https://github.com/cnpem/AtomPacker.git
Packing nanoparticle atoms, based on ASE nanocluster, and filter atoms inside a target cavity.

```python
from AtomPacker import Cage
>>> from AtomPacker import Cage
# 1: Load structure from file
cage = Cage()
cage.load("tests/data/ZOCXOH.pdb")
>>> cage = Cage()
>>> cage.load("tests/data/ZOCXOH.pdb")
# Uncomment to preview the cage structure.
# cage.preview()
>>> # cage.preview()
# 2: Detect cavity
cage.detect_cavity(step=0.25, probe_in=1.4, probe_out=10.0, removal_distance=1.0, volume_cutoff=5.0)
>>> cage.detect_cavity(step=0.25, probe_in=1.4, probe_out=10.0, removal_distance=1.0, volume_cutoff=5.0)
# Uncomment to preview the cavity structure for detection quality control.
# cage.cavity.preview()
>>> # cage.cavity.preview()
# Show volume
print(f"Cavity volume: {cage.cavity.volume} A^3")
>>> print(f"Cavity volume: {cage.cavity.volume} A^3")
# Uncomment to save the cavity structure.
# cage.cavity.save("tests/cavity.pdb")
>>> # cage.cavity.save("tests/cavity.pdb")
# 3: Pack nanocluster into the cavity
cage.pack(atom_type="Au", lattice_type="fcc", a=None, b=None, c=None)
>>> cage.pack(atom_type="Au", lattice_type="fcc", a=None, b=None, c=None)
# Uncomment to preview the cluster structure for quality control.
# cage.cavity.preview()
>>> # cage.cavity.preview()
# Uncomment to save the cluster structure.
# cage.cluster.save("tests/cluster.pdb")
>>> # cage.cluster.save("tests/cluster.pdb")
# Uncomment to preview the cage, cavity and cluster structure.
# cage.preview(show_cavity=True, show_cluster=True)
>>> # cage.preview(show_cavity=True, show_cluster=True)
# Show summary
print(cage.cluster.summary)
>>> print(cage.cluster.summary)
```

## Architecture
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