#!/usr/bin/env python
# coding: utf-8

# In[1]:


import chemcoord as cc


# # Settings

# Settings can be seen here:

# In[2]:


cc.configuration.settings


# A configuration file can be written with:

# In[3]:


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


# In[4]:


get_ipython().run_line_magic('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]:


get_ipython().system('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)


# 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)


# In[9]:


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


# In[10]:


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


# In[ ]: