schrodinger.comparison.results module¶
- class schrodinger.comparison.results.Result(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.ResultSet(window: float, is_close: Callable, bin_size: float = 20, first_come_first_serve=False)¶
Bases:
object
This class maintains unique data of
Result
with respect tois_close
within an energy window measured from the lowest energyResult
.To get the results, access
data
.The results are subject to 1) energy windowing 2) de-duplication using
is_close
- __init__(window: float, is_close: Callable, bin_size: float = 20, first_come_first_serve=False)¶
- Parameters
window – Result whose energy is outside the energy window is not accessible
is_close – it takes two Result objects as input and returns True if they are redundant.
bin_size – only Result objects whose energies are within bin_size will be compared by is_close
first_come_first_serve – If not set, when duplicates are found, the lower energy one is kept. If set, the first one seen is kept.
- is_new_result(new_res: schrodinger.comparison.results.Result) Tuple[bool, Optional[list]] ¶
Check if
new_res
is distinct from all existing data. If so, also return the bucket where it should be added to
- add(new_res: schrodinger.comparison.results.Result) bool ¶
Attempt to add new result and return True if succeeded. A new result is added if it differs from all existing results in terms of the
is_close
function.
- update(*other_sets: schrodinger.comparison.results.ResultSet, skip_similarity_check=False)¶
- Parameters
other_sets – other ResultSet to be merged in
skip_similarity_check – if False, only add element if it is unique
- add_results_raw(unique_results: List[schrodinger.comparison.results.Result])¶
Add results directly without checking uniqueness.
- add_result_raw(res: schrodinger.comparison.results.Result)¶
insert res without checking closeness.
- get_cutoff() float ¶
Return energy cutoff
Any
Result
whose energy is higher thancutoff
is discarded
- property data: List[schrodinger.comparison.results.Result]¶
Return unique
Results
whose energies are less than thecutoff