schrodinger.application.jaguar.user_config module¶
User profiles and configuration support for Jaguar input files
-
exception
schrodinger.application.jaguar.user_config.JaguarConfigError¶ Bases:
exceptions.Exception
-
schrodinger.application.jaguar.user_config.get_config_filename()¶ Return path to Jaguar config file
-
schrodinger.application.jaguar.user_config.get_macro(name, reread=False)¶ Return the dictionary of keywords set by the jaguar macro called name. If the macro does not exist, a ValueError is thrown.
The function will lazily initialize the global _macros variable.
Parameters: - name (str) – name of macro to convert into a dictionary
- reread (bool) – whether the configuration file should be re-read
Returns: dictionary of jaguar keywords
Return type: dict
Raises: - ValueError – if name is not in the dictionary of known macros
- JaguarConfigError – if there are problems with the config file
-
schrodinger.application.jaguar.user_config.preprocess_infile(infile, outfile)¶ Preprocess macros in file <infile> and write postprocessed file <outfile>. If files names are the same, <infile> is overwritten.
Parameters: