# -*- coding: utf-8 -*-
try:
import configparser
except ImportError:
# Due to PY27 compatibility
import ConfigParser as configparser
import os
from warnings import warn
def _give_default_file_path():
HOME = os.path.expanduser('~')
filepath = os.path.join(HOME, '.chemcoordrc')
return filepath
def provide_default_settings():
settings = {}
# The Cartesian().get_bonds() method will use or not use a lookup.
# Greatly increases performance if True, but could introduce bugs
# if the Cartesian().xyz_frame is changed manually.
settings['defaults'] = {}
settings['defaults']['use_lookup'] = False
settings['defaults']['atomic_radius_data'] = 'atomic_radius_cc'
settings['defaults']['viewer'] = 'gv.exe'
# settings['viewer'] = 'avogadro'
# settings['viewer'] = 'molden'
# settings['viewer'] = 'jmol'
return settings
[docs]def write_configuration_file(filepath=_give_default_file_path(),
overwrite=False):
"""Create a configuration file.
Writes the current state of settings into a configuration file.
.. note:: Since a file is permamently written, this function
is strictly speaking not sideeffect free.
Args:
filepath (str): Where to write the file.
The default is under both UNIX and Windows ``~/.chemcoordrc``.
overwrite (bool):
Returns:
None:
"""
config = configparser.ConfigParser()
config.read_dict(settings)
if os.path.isfile(filepath) and not overwrite:
try:
raise FileExistsError
except NameError: # because of python2
warn('File exists already and overwrite is False (default).')
else:
with open(filepath, 'w') as configfile:
config.write(configfile)
[docs]def read_configuration_file(filepath=_give_default_file_path()):
"""Read the configuration file.
.. note:: This function changes ``cc.settings`` inplace and is
therefore not sideeffect free.
Args:
filepath (str): Where to read the file.
The default is under both UNIX and Windows ``~/.chemcoordrc``.
Returns:
None:
"""
config = configparser.ConfigParser()
config.read(filepath)
def get_correct_type(section, key, config):
"""Gives e.g. the boolean True for the string 'True'"""
def getstring(section, key, config):
return config[section][key]
def getinteger(section, key, config): # pylint:disable=unused-variable
return config[section].getint(key)
def getboolean(section, key, config):
return config[section].getboolean(key)
def getfloat(section, key, config): # pylint:disable=unused-variable
return config[section].getfloat(key)
special_actions = {} # Something different than a string is expected
special_actions['defaults'] = {}
special_actions['defaults']['use_lookup'] = getboolean
try:
return special_actions[section][key](section, key, config)
except KeyError:
return getstring(section, key, config)
for section in config.sections():
for key in config[section]:
settings[section][key] = get_correct_type(section, key, config)
return settings
settings = provide_default_settings()
read_configuration_file()