pestifer.core.config module¶

A class for parsing the config file and creating the Config object Pestifer’s user-configuration input uses ycleptic, an enhanced, YAML-based configuration file manager. The Config object is a descendent of the Yclept class. It also houses the pestifer.core.resourcemanager.ResourceManager object, which manages access to the contents of Pestifer’s pestifer.resources subpackage.

class pestifer.core.config.Config(userfile='', userdict={}, quiet=False, RM: ResourceManager = None, basefile: str = '', ncpus_override: int = 0)[source]¶

Bases: Yclept

A class for managing the configuration of Pestifer. This class extends the ycleptic.yclept.Yclept class to provide additional functionality specific to Pestifer’s configuration needs.

Parameters:

userfile (str, optional) – Path to the user-specific configuration file. If not provided, the default configuration is used.
userdict (dict, optional) – A dictionary of user-specific configuration options. If not provided, the default configuration is used.
quiet (bool, optional) – If True, suppresses output to the console. Default is False.
RM (ResourceManager) – An instance of the ResourceManager class, which manages access to the contents of Pestifer’s resources.
basefile (str) – Optional name of the Ycleptic-format base file

configure()[source]¶

configure_new()[source]¶

get_scripter(scripter_name: str)[source]¶

Get a scripter instance by name.

Parameters:: scripter_name (str) – The name of the scripter to retrieve. Must be one of ‘psfgen’, ‘namd’, ‘packmol’, ‘tcl’, ‘data’, or ‘vmd’.
Returns:: An instance of the requested scripter.
Return type:: Scripter

taskless_subconfig() → Config[source]¶: Create a taskless subconfiguration from the progenitor configuration.