schrodinger.comparison.results module

class schrodinger.comparison.results.OptResult(st0, e, x, lattice_params)

Bases: tuple

e

Alias for field number 1

lattice_params

Alias for field number 3

st0

Alias for field number 0

x

Alias for field number 2

class schrodinger.comparison.results.OptResultSet(window, is_close: Callable = None, bin_size: float = 30, first_come_first_serve: bool = False)

Bases: object

This data structure holds unique data entries up to the is_close function.

To get the results, access data.

1. energy windowing

2. de-duplication

__init__(window, is_close: Callable = None, bin_size: float = 30, first_come_first_serve: bool = False)

Parameters

• window – allowed energy window from the lowest energy

• is_close – it takes two OptResult objects as input and returns True if they are redundant.

• bin_size – only OptResult objects whose energies are within bin_size will be compared by is_close

add(res: schrodinger.comparison.results.OptResult, dry_run=False) → bool

Attempt to add new element and return True if succeeded.

@param dry_run: If set, only return whether the entry would be added.

Also its behavior follows first_come_first_serve

update(*others, skip_similarity_check=False)

@type others: list of OptResultSet @param skip_similarity_check: if False, only add element if it is unique

load_raw(unique_results: List[schrodinger.comparison.results.OptResult])

Add results directly without checking uniqueness.

insert_raw(res: schrodinger.comparison.results.OptResult)

insert res without checking closeness.

property cutoff

Return energy cutoff

property data: List[schrodinger.comparison.results.OptResult]