Source code for chemcoord.configuration

# -*- coding: utf-8 -*-
    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() 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()