Module user_config

User profiles and configuration support for Jaguar input files

Classes

Functions

_load_user_macros(fh)
Import the Jaguar configuration file.

_get_macro_dict()
Return the dictionary of macros.

_write_preprocessed_infile(macros, infile, outfile)
Write expanded file <outfile> based on file <infile> and macro definitions.

get_config_filename()
Return path to Jaguar config file

preprocess_infile(infile, outfile)
Preprocess macros in file <infile> and write postprocessed file <outfile>.

dict

get_macro(name, reread=False)
Return the dictionary of keywords set by the jaguar macro called name.

Variables

CONFIG_FILE = 'jaguar.config'

_macros = {}

__package__ = 'schrodinger.application.jaguar'

Function Details

Import the Jaguar configuration file. The format is:

<name1> key1=value1 key2=value2 ... <name2> keyA=valueA keyB=valueB

where <name> is differentiated as any line NOT containing a "=" character.

Parameters:

fh (open file handle) - file handle to an open, readable Jaguar configuration file

Write expanded file <outfile> based on file <infile> and macro definitions.

Parameters:

Preprocess macros in file <infile> and write postprocessed file <outfile>. If files names are the same, <infile> is overwritten.

Parameters:

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:

Returns: dict

dictionary of jaguar keywords

Raises: