octadist.structure¶
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class
octadist.src.structure.
DataComplex
(master=None, icon=None)[source]¶ Show info of input complex.
Parameters: Examples
>>> file = "File_1" >>> atom = ['Fe', 'N', 'N', 'N', 'O', 'O', 'O'] >>> coord = [[2.298354000, 5.161785000, 7.971898000], [1.885657000, 4.804777000, 6.183726000], [1.747515000, 6.960963000, 7.932784000], [4.094380000, 5.807257000, 7.588689000], [0.539005000, 4.482809000, 8.460004000], [2.812425000, 3.266553000, 8.131637000], [2.886404000, 5.392925000, 9.848966000]] >>> my_app = DataComplex() >>> my_app.add_name(file) >>> my_app.add_coord(atom, coord)
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class
octadist.src.structure.
StructParam
(master=None, icon=None)[source]¶ Show structural parameters of structure.
Parameters: Examples
>>> metal = 'Fe' >>> atom = ['Fe', 'N', 'N', 'N', 'O', 'O', 'O'] >>> coord = [[2.298354000, 5.161785000, 7.971898000], [1.885657000, 4.804777000, 6.183726000], [1.747515000, 6.960963000, 7.932784000], [4.094380000, 5.807257000, 7.588689000], [0.539005000, 4.482809000, 8.460004000], [2.812425000, 3.266553000, 8.131637000], [2.886404000, 5.392925000, 9.848966000]] >>> my_app = StructParam() >>> my_app.add_metal(metal) >>> my_app.add_coord(atom, coord)
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class
octadist.src.structure.
SurfaceArea
(master=None, icon=None)[source]¶ Find the area of the faces of octahedral structure.
Three ligand atoms are vertices of triangular face
Parameters: Examples
>>> metal = 'Fe' >>> coord = [[2.298354000, 5.161785000, 7.971898000], [1.885657000, 4.804777000, 6.183726000], [1.747515000, 6.960963000, 7.932784000], [4.094380000, 5.807257000, 7.588689000], [0.539005000, 4.482809000, 8.460004000], [2.812425000, 3.266553000, 8.131637000], [2.886404000, 5.392925000, 9.848966000]] >>> my_app = SurfaceArea() >>> my_app.add_metal(metal) >>> my_app.add_octa(coord)
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add_octa
(coord)[source]¶ Add atomic coordinates of octahedron and find triangle area of the faces.
Parameters: coord (array_like) – Atomic coordinates of octahedral structure. See also
octadist.src.util.find_faces_octa()
- Find all faces of octahedron.
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