schrodinger.application.phase.input module¶
Module for reading and writing Phase configuration/input files.
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class
schrodinger.application.phase.input.
InputSpecs
¶ Bases:
enum.Enum
Enumeration of valide PhaseHypothesisInputConfig specs.
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create_hypo
= 1¶
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create_xvol
= 2¶
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find_common
= 0¶
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class
schrodinger.application.phase.input.
PhaseHypothesisInputConfig
(input_file=None, specs=<InputSpecs.find_common: 0>)¶ 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).
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asNamedTuple
()¶ Returns the current settings as a validated namedtuple for driver use.
Returns: cast of current (validated) settings as a namedtuple Return type: namedtuple
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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
- input_mode (
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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
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validateKeywords
()¶ Validates that all set keywords are supported.
Raises: ValueError – Error message if keyword is not supported
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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
@rtpe:
PhaseHypothesisInputConfig
- specs (