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remove undocumented side effect in MC moves #3174

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merged 2 commits into from
Sep 17, 2019

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jonaslandsgesell
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This part of the code was useful when sampling around a cylinder is performed.
Since it is undocumented and not always desired I remove it.

@jonaslandsgesell jonaslandsgesell changed the title remove undocumented side effect remove undocumented side effect in MC moves Sep 16, 2019
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codecov bot commented Sep 16, 2019

Codecov Report

Merging #3174 into python will decrease coverage by <1%.
The diff coverage is 0%.

Impacted file tree graph

@@          Coverage Diff           @@
##           python   #3174   +/-   ##
======================================
- Coverage      85%     85%   -1%     
======================================
  Files         526     526           
  Lines       26023   25967   -56     
======================================
- Hits        22143   22093   -50     
+ Misses       3880    3874    -6
Impacted Files Coverage Δ
src/core/reaction_ensemble.cpp 86% <0%> (ø) ⬆️
src/core/global.cpp 75% <0%> (-8%) ⬇️
...rc/core/electrostatics_magnetostatics/scafacos.cpp 64% <0%> (-6%) ⬇️
src/core/electrostatics_magnetostatics/dipole.cpp 58% <0%> (-6%) ⬇️
src/core/object-in-fluid/oif_global_forces.cpp 80% <0%> (-1%) ⬇️
src/core/grid_based_algorithms/lb.cpp 95% <0%> (-1%) ⬇️
...rc/utils/include/utils/math/triangle_functions.hpp 90% <0%> (-1%) ⬇️
src/core/object-in-fluid/affinity.hpp 0% <0%> (ø) ⬆️
src/core/nonbonded_interactions/gay_berne.cpp 100% <0%> (ø) ⬆️
src/core/electrostatics_magnetostatics/p3m.cpp 86% <0%> (ø) ⬆️
... and 5 more

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Should this go into 4.1?

@jonaslandsgesell
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I would prefer it! It is unexpected behaviour I would say. I used it at some time but then forgot about it...

@jngrad
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jngrad commented Sep 16, 2019

this looks like a silent change to me, if this is a bugfix we should mention it in the release notes

@jonaslandsgesell
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jonaslandsgesell commented Sep 16, 2019

I used it for sampling in correspondence with a charged rod, where this was sensible. Sampling a system which does not include a rod but another charged object (like a flexible polymer) may be giving wrong results. That is why I removed this code now.

@RudolfWeeber
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I'd consider this a bugfix which should go in. Jonas, can you please add a corresponding entry in the draft release notes in the Espresso Wiki on github.

@jonaslandsgesell
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Okay I added a note on the change.

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bors r+

bors bot added a commit that referenced this pull request Sep 17, 2019
3174: remove undocumented side effect in MC moves r=RudolfWeeber a=jonaslandsgesell

This part of the code was useful when sampling around a cylinder is performed.
Since it is undocumented and not always desired I remove it.

Co-authored-by: Jonas Landsgesell <jonaslandsgesell@users.noreply.github.com>
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bors bot commented Sep 17, 2019

Build succeeded

@bors bors bot merged commit cbbbfdc into espressomd:python Sep 17, 2019
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4 participants