pyxtal.representation module
- class pyxtal.representation.representation(x, smiles=None)[source]
Bases:
object
A class to handle the 1D representation of molecular crystal Works for Zprime > 1
- Parameters:
x – a list of [cell, site_1, site_2, …]
smiles – a list of [smile_1, smile_2, …]
- classmethod from_pyxtal(struc, standard=False)[source]
Initialize 1D rep. from the pyxtal object
- Parameters:
struc – pyxtal object
- classmethod from_string(inputs, smiles, composition=None)[source]
Initialize 1D rep. from the string
- Parameters:
inputs – input string
smiles – list of smiles
- class pyxtal.representation.representation_atom(x)[source]
Bases:
object
A class to handle the 1D representation of atomic crystal Works for Zprime > 1
- Parameters:
x – a list of [cell, site_1, site_2, …]
- classmethod from_pyxtal(struc, standard=False)[source]
Initialize 1D rep. from the pyxtal object
- Parameters:
struc – pyxtal object