Module input

Module for reading and writing Phase configuration/input files.

Classes

[hide private]

InputSpecs
Enumeration of valide PhaseHypothesisInputConfig specs.

PhaseHypothesisInputConfig
Settings/Validation InputConfig class for the Phase Hypothesis Driver.

Functions

[hide private]

list of str

_get_keyword_yaml_files(input_mode)
Returns list of file paths to yaml keyword files corresponding to a given PhaseHypothesisInputConfig mode.

inputconfig_subset(specs, settings_namedtuple)
Generates a PhaseHypothesisInputConfig using the specified specs, and corresponding values found in the namedtuple.

Variables

[hide private]

YAML_DIR = 'input_keywords'

YAML_COMMON = 'hypothesis_find_common.yaml'

YAML_TOL = 'hypothesis_tolerance.yaml'

YAML_XVOL = 'hypothesis_xvol.yaml'

KEYWORD_YAML_FILE = {<InputSpecs.find_common: 0>: ('hypothesis...

__package__ = 'schrodinger.application.phase'

Function Details

[hide private]

_get_keyword_yaml_files(input_mode)

Returns list of file paths to yaml keyword files corresponding to a given PhaseHypothesisInputConfig mode.

Parameters:

input_mode (int) - phase_hypothesis driver run mode

Returns: list of str

list of paths to corresponding keyword yaml files

inputconfig_subset(specs, settings_namedtuple)

Generates a PhaseHypothesisInputConfig using the specified specs, and corresponding values found in the namedtuple.

Parameters:

specs (InputSpecs) - input yaml specs
settings_namedtuple (DriverSettings) - named tuple settings

Returns:

Phase InputConfig object

Variables Details

[hide private]

KEYWORD_YAML_FILE

Value:

{<InputSpecs.find_common: 0>: ('hypothesis_find_common.yaml',
                               'hypothesis_tolerance.yaml',
                               'hypothesis_xvol.yaml'),
 <InputSpecs.create_hypo: 1>: ('hypothesis_tolerance.yaml',
                               'hypothesis_xvol.yaml'),
 <InputSpecs.create_xvol: 2>: ('hypothesis_xvol.yaml')}