schrodinger.application.jaguar.autots_validation module

AutoTS keywords input validation and specialized Exceptions

exception schrodinger.application.jaguar.autots_validation.AutoTSAtomClassConflict

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

Runtime Error indicating there is a problem with the atom class definition

exception schrodinger.application.jaguar.autots_validation.AutoTSInvalidConstraintError

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

An invalid constraint

schrodinger.application.jaguar.autots_validation.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 (AutoTSKeyword) – reference AutoTS keyword

  • all_keywords (dict of AutoTSKeyword instances indexed by name) – all the other AutoTS keywords set

:raise WorkflowKeywordConflictError if conflicting values found.

schrodinger.application.jaguar.autots_validation.reaction_is_supported(reactants, products)

Check that the input reaction is supported, if not raise an UnsupportedReaction.

schrodinger.application.jaguar.autots_validation.matter_is_conserved(reactants, products)

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

Return type

bool

Returns

whether matter is conserved

schrodinger.application.jaguar.autots_validation.isotopes_are_conserved(r: List[schrodinger.structure._structure.Structure], p: List[schrodinger.structure._structure.Structure])

Compare two lists of structures to check if the same number of each isotope is present for both lists, (i.e. they could be isomers), raises wv.WorkflowConservationError if this is not the case.

Parameters

  • sts_r – List of reactant structures to be compared.

  • sts_p – List of product structures to be compared.

Raises

wv.WorkflowConservationError if isotopes are inconsistent.

schrodinger.application.jaguar.autots_validation.validate_atom_classes(reactants, products)

Check the input structures to ensure that if atom classes are defined they are defined for an equal number of atoms in each class on each side of the reaction. This is required to be able to compute an atom map.

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

Return type

bool

Returns

whether atom classes are valid

schrodinger.application.jaguar.autots_validation.charge_is_conserved(reactants, products)

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

Return type

bool

Returns

whether matter is conserved

schrodinger.application.jaguar.autots_validation.get_stoich_charge(sts)

Return the stoichiometry and charge of a list of structures or structure as a string

Parameters

sts (list of Structures or Structure instance) – structures to print stoichiometry and charges of

Return type

string

Returns

the stoichiometry and charge of the input structure(s)

schrodinger.application.jaguar.autots_validation.validate_jag_keys(jaguar_keywords)

raise an exception if tmpini, press, or pbf_after_pcm are keywords

Parameters

jaguar_keywords (dict) – key: value dict of jaguar keywords

schrodinger.application.jaguar.autots_validation.validate_constraints(rinp)

Validate any constraints that have been read. This ensures that the constraints can be mapped onto the input reactant/product molecules.

Specifically the properties that are required are:

  1. relax_path = True cannot be set if we have constraints

  2. The input reactants and products must have unique titles

  3. Each constraint must map to some titled molecule or COMPLEX_STRUCTURE_CONSTRAINT if both reactant and product complexes are defined

  4. Atom indexes of the constraint must be between 1 and the number of atoms in that molecule.

  5. constraints cannot be in rings

  6. Atom indexes for complex constraints cannot span multiple molecules.

Unless it’s an atomic constraint (frozen atom) in which case it’s the wild west

schrodinger.application.jaguar.autots_validation.validate_structures(rinp)

Perform a check to ensure that matter is conserved and that charge/multiplicity are consistent with structures.

A WorkflowConservationError is raised if any test fails.