schrodinger.application.phase.input module

Module for reading and writing Phase configuration/input files.

class schrodinger.application.phase.input.InputSpecs

Bases: 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: 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