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Speed up driver __init__ by caching exceptions. #77

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bas-rustenburg opened this issue May 1, 2017 · 1 comment
Open

Speed up driver __init__ by caching exceptions. #77

bas-rustenburg opened this issue May 1, 2017 · 1 comment

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@bas-rustenburg
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This is a reminder of the slow parts of init, in case we ever want to speed it up. We may be able to cache some exception parameters instead of retrieving them for every titratable group.

image

Relevant code statements

group['exception_indices'] = self._get14exceptions(self.system, atom_indices)

[particle1, particle2, chargeProd, sigma, epsilon] = force.getExceptionParameters(exception_index)

Not a priority.

@jchodera
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jchodera commented May 1, 2017

It's definitely a good idea to cache those.

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