octadist.structure

class octadist.src.structure.DataComplex(master=None, icon=None)[source]

Show info of input complex.

Parameters:

master (object, optional) – If None, use tk.Tk(). If not None, use tk.Toplevel(master).
icon (str, optional) – If None, use tkinter default icon. If not None, use user-defined icon.

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)

start_app()[source]: Start application.

add_name(file_name)[source]

Add file name to box.

Parameters:: file_name (array_like) – List containing the names of all input files.

add_coord(atom, coord)[source]

Add atomic symbols and coordinates to box.

Parameters:

atom (array_like) – Atomic labels of full complex.
coord (array_like) – Atomic coordinates of full complex.

class octadist.src.structure.StructParam(master=None, icon=None)[source]

Show structural parameters of structure.

Parameters:

master (object, optional) – If None, use tk.Tk(). If not None, use tk.Toplevel(master).
icon (str, optional) – If None, use tkinter default icon. If not None, use user-defined icon.

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)

start_app()[source]: Start application.

add_number(number)[source]

Add file number to box.

Parameters:: number (int) – File number.

add_metal(metal)[source]

Add metal atom to box:

Parameters:: metal (str) – Metal atom.

add_coord(atom, coord)[source]

Add atomic symbols and coordinates to box.

Parameters:

atom (array_like) – Atomic labels of full complex.
coord (array_like) – Atomic coordinates of full complex.

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:

master (object, optional) – If None, use tk.Tk(). If not None, use tk.Toplevel(master).
icon (str, optional) – If None, use tkinter default icon. If not None, use user-defined icon.

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)

start_app()[source]: Start application.

add_number(number)[source]

Add file number to box.

Parameters:: number (int) – File number.

add_metal(metal)[source]

Add metal atom to box:

Parameters:: metal (str) – Metal atom.

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.