@@ -42,30 +42,30 @@ pip install git+https://github.com/cnpem/AtomPacker.git
4242Packing nanoparticle atoms, based on ASE nanocluster, and filter atoms inside a target cavity.
4343
4444``` python
45- from AtomPacker import Cage
45+ >> > from AtomPacker import Cage
4646# 1: Load structure from file
47- cage = Cage()
48- cage.load(" tests/data/ZOCXOH.pdb" )
47+ >> > cage = Cage()
48+ >> > cage.load(" tests/data/ZOCXOH.pdb" )
4949# Uncomment to preview the cage structure.
50- # cage.preview()
50+ >> > # cage.preview()
5151# 2: Detect cavity
52- cage.detect_cavity(step = 0.25 , probe_in = 1.4 , probe_out = 10.0 , removal_distance = 1.0 , volume_cutoff = 5.0 )
52+ >> > cage.detect_cavity(step = 0.25 , probe_in = 1.4 , probe_out = 10.0 , removal_distance = 1.0 , volume_cutoff = 5.0 )
5353# Uncomment to preview the cavity structure for detection quality control.
54- # cage.cavity.preview()
54+ >> > # cage.cavity.preview()
5555# Show volume
56- print (f " Cavity volume: { cage.cavity.volume} A^3 " )
56+ >> > print (f " Cavity volume: { cage.cavity.volume} A^3 " )
5757# Uncomment to save the cavity structure.
58- # cage.cavity.save("tests/cavity.pdb")
58+ >> > # cage.cavity.save("tests/cavity.pdb")
5959# 3: Pack nanocluster into the cavity
60- cage.pack(atom_type = " Au" , lattice_type = " fcc" , a = None , b = None , c = None )
60+ >> > cage.pack(atom_type = " Au" , lattice_type = " fcc" , a = None , b = None , c = None )
6161# Uncomment to preview the cluster structure for quality control.
62- # cage.cavity.preview()
62+ >> > # cage.cavity.preview()
6363# Uncomment to save the cluster structure.
64- # cage.cluster.save("tests/cluster.pdb")
64+ >> > # cage.cluster.save("tests/cluster.pdb")
6565# Uncomment to preview the cage, cavity and cluster structure.
66- # cage.preview(show_cavity=True, show_cluster=True)
66+ >> > # cage.preview(show_cavity=True, show_cluster=True)
6767# Show summary
68- print (cage.cluster.summary)
68+ >> > print (cage.cluster.summary)
6969```
7070
7171## Architecture
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