Allow multiple concurrent reaction methods #4609
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Fixes espressomd#4595 Description of changes: - Reaction methods now rebuild the list of free particle ids every time `ReactionAlgorithm::do_reaction()` and `WidomInsertion::calculate_particle_insertion_potential_energy()` are called - Added a new test that checks that the reaction methods do the bookkeeping of empty ids by setting up two different instances of the reaction methods (constant pH and Widom insertion) with competing reactions. I benchmarked my implementation against the current python branch using the `mc_acid_base_reservoir.py` script and I get the following timings: 1.564e-04 (my PR) vs 1.473e-04 (current python branch). That means that my implementation comes with a 6% performance loss in its current state.
jngrad
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Dec 23, 2022
Fixes espressomd#4595 Description of changes: - Reaction methods now rebuild the list of free particle ids every time `ReactionAlgorithm::do_reaction()` and `WidomInsertion::calculate_particle_insertion_potential_energy()` are called - Added a new test that checks that the reaction methods do the bookkeeping of empty ids by setting up two different instances of the reaction methods (constant pH and Widom insertion) with competing reactions. I benchmarked my implementation against the current python branch using the `mc_acid_base_reservoir.py` script and I get the following timings: 1.564e-04 (my PR) vs 1.473e-04 (current python branch). That means that my implementation comes with a 6% performance loss in its current state.
jngrad
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Dec 23, 2022
Fixes espressomd#4595 Description of changes: - Reaction methods now rebuild the list of free particle ids every time `ReactionAlgorithm::do_reaction()` and `WidomInsertion::calculate_particle_insertion_potential_energy()` are called - Added a new test that checks that the reaction methods do the bookkeeping of empty ids by setting up two different instances of the reaction methods (constant pH and Widom insertion) with competing reactions. I benchmarked my implementation against the current python branch using the `mc_acid_base_reservoir.py` script and I get the following timings: 1.564e-04 (my PR) vs 1.473e-04 (current python branch). That means that my implementation comes with a 6% performance loss in its current state.
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Fixes #4595
Description of changes:
ReactionAlgorithm::do_reaction()andWidomInsertion::calculate_particle_insertion_potential_energy()are calledI benchmarked my implementation against the current python branch using the
mc_acid_base_reservoir.pyscript and I get the following timings: 1.564e-04 (my PR) vs 1.473e-04 (current python branch). That means that my implementation comes with a 6% performance loss in its current state.