Monte Carlo prototype #4765
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Monte Carlo prototype #4765
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Provide an alternative implementation of SingleReaction, ReactionAlgorithm and ConstantpHEnsemble in pure Python for rapid prototyping of new Monte Carlo methods. Co-authored-by: Pablo Miguel Blanco Andrés <[email protected]>
| If the exclusion radius of one particle type is not defined, the value of the parameter provided in ``exclusion_range`` is used by default. | ||
| If the value in ``exclusion_radius_per_type`` is equal to 0, then the exclusion range of that particle type with any other particle is 0. | ||
| This integration instabilities can be avoided by defining a distance around | ||
| the particles which already exist in the system where new particles will not |
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Could you improve this sentence here please:
"... where new particles will not be inserted and old particles will not be removed (to maintain detailed balance)."
| acceptance_rate = reaction.get_acceptance_rate() | ||
| print(f"acceptance rate = {100. * acceptance_rate:.0f}%") | ||
| print(f"alpha = {alpha_avg:.2f} +/- {alpha_err:.2f}") | ||
| print(f"runtime = {tock - tick:.2f}s") |
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What do you think about splitting this file into yet another python module to separate the example and the mc functionality?
Did you already consider using just in time compilation in some of the functions to cut down the factor 4 difference?
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Fixes #4617