

In [1]:

    
import chemcoord as cc

Settings

Settings can be seen here:



In [2]:

    
cc.configuration.settings









    Out[2]:





{'defaults': {'atomic_radius_data': 'atomic_radius_cc',
  'use_lookup': False,
  'viewer': 'gv.exe'}}

A configuration file can be written with:



In [3]:

    
cc.configuration.write_configuration_file('./example_configuration_file', overwrite=True)



In [4]:

    
%less example_configuration_file

It is read automatically during startup from '~/.chemcoordrc'. Otherwise it is possible to explicitly call cc.configuration.read_configuration_file(...)



In [5]:

    
!rm example_configuration_file

Inheritance

You can safely inherit from the classes in this module



In [6]:

    
class my_tailored_class(cc.Cartesian):
    def my_number_one_method(self):
        return 1



In [7]:

    
molecule = cc.Cartesian.read_xyz('MIL53_small.xyz')
type(molecule)









    Out[7]:





chemcoord.cartesian_coordinates.cartesian_class_main.Cartesian

Notice how all old methods from Cartesian return an object of your tailored class



In [8]:

    
my_molecule = my_tailored_class.read_xyz('MIL53_small.xyz')
type(my_molecule)









    Out[8]:





__main__.my_tailored_class



In [9]:

    
type(my_molecule.get_inertia()['transformed_Cartesian'])









    Out[9]:





__main__.my_tailored_class



In [10]:

    
my_molecule.get_inertia()['transformed_Cartesian'].my_number_one_method()









    Out[10]:





1



In [ ]: