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Standardize integrator variable in ContextCache. #291

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merged 2 commits into from
Sep 13, 2017

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andrrizzi
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  • Global variables can be standardized in ContextCache even without setter/getter.
  • Per-DOF variables are ignored for the purpose of computing the integrator hash.
  • Add standardization of LangevinIntegrator global variables.
  • More global variables and attributes can be standardized by updating the class variable COMPATIBLE_INTEGRATOR_ATTRIBUTES
openmmtools.cache.ContextCache.COMPATIBLE_INTEGRATOR_ATTRIBUTES.update({
    'my_integrator_global_variable': standard_value
})

Global variables can be standardized even without setter/getter. Per-DOF variables are ignored for the purpose of computing the integrator hash.
Add standardization of LangevinIntegrator global variable.
@pgrinaway
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+1 awesome thanks! Giving this a try now.

@pgrinaway
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Looks like it's working!

@andrrizzi
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Nice! Let me know if you bump into other problems.

@andrrizzi andrrizzi merged commit 0733181 into master Sep 13, 2017
@andrrizzi andrrizzi deleted the standardize-variable branch September 13, 2017 17:09
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2 participants