Package schrodinger :: Package application :: Package jaguar :: Module reactiq_validation

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Module reactiq_validation

Reactiq keywords input validation and specialized Exceptions

Classes

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ReactiqKeywordException
Base exception class for all custom Reactiq keyword validation errors

ReactiqConservationError
Runtime error due to a failure to conserve matter

ReactiqKeywordError
Exception class raised when nonexistant Reactiq keyword is requested

ReactiqKeywordValueTypeError
Exception class raised when Reactiq keyword value has wrong type

ReactiqKeywordValueError
Exception class raised when Reactiq keyword value is invalid

ReactiqKeywordConflictError
Exception class raised when Reactiq keywords have conflicting values

ReactiqKeywordFormatError
Exception class raised when a string not in the keyword=value format is found

Functions

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raise_voluptuous_exception(exception, kwd)
Re-raise voluptuous Exceptions as ReactiqKeywordException's

check_conflicts(kwd, all_keywords)
Raise Exception if keyword value is inconsistent with the other keywords.

reaction_is_supported(reactants, products)
Check that the input reaction is supported, if not raise an UnsupportedReaction.

bool

matter_is_conserved(reactants, products)
Check the input structures to ensure that matter is conserved.

bool

charge_is_conserved(reactants, products)
Check the input structures to ensure that charge is conserved.

int

_calculate_num_electrons(structures)
Return the total number of electrons in structure(s) considering charges.

estate_is_physical(strs, charge, mult)
Check whether or not the requested electronic state is plausible.

Variables

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SCHEMA_ERRORS = {re.compile(r'invalid list value.*'): <class '...

__package__ = 'schrodinger.application.jaguar'

Function Details

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check_conflicts(kwd, all_keywords)

Raise Exception if keyword value is inconsistent with the other keywords. This is done in an adhoc case-by-case way.

Parameters:

kwd (ReactiqKeyword) - reference Reactiq keyword
all_keywords (dict of ReactiqKeyword instances indexed by name) - all the other Reactiq keywords set
@raise ReactiqKeywordConflictError if conflicting values found.

matter_is_conserved(reactants, products)

Check the input structures to ensure that matter is conserved. If matter is not conserved a ReactiqConservationError is raised.

Parameters:

reactants (Structure object or iterable of Structure objects) - the reactants or reactant complex
products (Structure object or iterable of Structure objects) - the reactants or reactant complex

Returns: bool

whether or not matter is conserved

charge_is_conserved(reactants, products)

Check the input structures to ensure that charge is conserved. If charge is not conserved a ReactiqConservationError is raised.

Parameters:

reactants (Structure object or iterable of Structure objects) - the reactants or reactant complex
products (Structure object or iterable of Structure objects) - the reactants or reactant complex

Returns: bool

whether or not matter is conserved

_calculate_num_electrons(structures)

Return the total number of electrons in structure(s) considering charges.

Parameters:

structures (Structure object or iterable of Structure objects) - structures whose electrons must be added up

Returns: int

the total number of electrons

estate_is_physical(strs, charge, mult)

Check whether or not the requested electronic state is plausible. This is done by ensuring the number of electrons is consistent with the requested charge/multiplicity. Raises a ReactiqConservationError

Parameters:

strs (Structure object or iterable of Structure objects) - the reactants or reactant complex
charge (int) - overall charge
mult (int)

Variables Details

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SCHEMA_ERRORS

Value:

{re.compile(r'invalid list value.*'): <class 'schrodinger.application.
jaguar.reactiq_validation.ReactiqKeywordValueError'>,
 re.compile(r'expected.*for dictionary value.*'): <class 'schrodinger.
application.jaguar.reactiq_validation.ReactiqKeywordValueTypeError'>,
 re.compile(r'not a valid value for.*'): <class 'schrodinger.applicati
on.jaguar.reactiq_validation.ReactiqKeywordValueError'>}