schrodinger.application.phase.input module¶

Module for reading and writing Phase configuration/input files.

class schrodinger.application.phase.input.InputSpecs(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶

Bases: enum.Enum

Enumeration of valide PhaseHypothesisInputConfig specs.

find_common = 0¶

create_hypo = 1¶

create_xvol = 2¶

class schrodinger.application.phase.input.PhaseHypothesisInputConfig(input_file=None, specs=InputSpecs.find_common)¶

Bases: schrodinger.application.inputconfig.InputConfig

Settings/Validation InputConfig class for the Phase Hypothesis Driver.

The class acts as a container and validator for calling driver property setters through the (keyword, value) interface, or in the case of indexable attributes, the (keyword, index, value).

__init__(input_file=None, specs=InputSpecs.find_common)¶

Initializes the inputconfig settings with given input file.

Parameters

infile (str) – input filename
specs (InputSpecs) – input yaml specs

generateSpecs(input_mode, append_comments=False)¶

Builds InputConfig spec list from yaml file stored in module directory. Optionally adds comments for keyword usage output.

Parameters

input_mode (InputSpecs) – input keyword mode
append_comments (bool) – whether to append comments to spec strings

Returns

list of InputConfig spec strings

Return type

list of strings

asNamedTuple()¶

Returns the current settings as a validated namedtuple for driver use.

Returns: cast of current (validated) settings as a namedtuple
Return type: namedtuple

validateKeywords()¶

Validates that all set keywords are supported.

Raises: ValueError – Error message if keyword is not supported

validateInput()¶

Validates all values and keywords, removing entries that are set to None prior to inputConfig.validateValues() so it does not throw error

Raises: ValueError – Error message if keyword is not supported

schrodinger.application.phase.input.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

Return type

PhaseHypothesisInputConfig