schrodinger.application.phase.phase_align_shield module

This module contains the context manager PhaseAlignShield, which allows Phase least-squares alignment APIs to be called without causing or suffering in-process interference associated with setting or unsetting the environment variable SCHRODINGER_PHASE_SCORE_IN_PLACE.

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class schrodinger.application.phase.phase_align_shield.PhaseAlignShield(score_in_place=False)

Bases: object

__init__(score_in_place=False)

In most cases, score_in_place=False is what you want because it temporarily unsets SCHRODINGER_PHASE_SCORE_IN_PLACE, so that you have a clean environment to begin with. If, however, you wish to explicitly activate in-place scoring, then a value of True may be supplied.