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 modeappend_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 specssettings_namedtuple (
DriverSettings
) – named tuple settings
- Returns
Phase InputConfig object
- Return type