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Bugfix: Stochastic rescaling with Pade approximation #99

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@galjos galjos commented Dec 15, 2024

Included Padé approximation in Stochastic Rescaling Algorithm - only needed in full anisotropic.

@galjos galjos requested a review from 97gamjak December 15, 2024 22:31
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codecov bot commented Dec 15, 2024

Codecov Report

Attention: Patch coverage is 14.28571% with 18 lines in your changes missing coverage. Please review.

Project coverage is 73.39%. Comparing base (acdc248) to head (a49c2d2).

Files with missing lines Patch % Lines
...linearAlgebra/staticMatrix/staticMatrix3x3.tpp.hpp 0.00% 7 Missing ⚠️
src/manostat/manostat.cpp 0.00% 7 Missing ⚠️
src/manostat/stochasticRescalingManostat.cpp 40.00% 3 Missing ⚠️
src/manostat/berendsenManostat.cpp 50.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##              dev      #99      +/-   ##
==========================================
- Coverage   73.44%   73.39%   -0.05%     
==========================================
  Files         250      250              
  Lines       10755    10762       +7     
  Branches     4251     4251              
==========================================
  Hits         7899     7899              
- Misses       2822     2829       +7     
  Partials       34       34              

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I have included now the rotateMu function to generalize back rotation of mu for full aniso setting @galjos please have a look and test if it still works

include/linearAlgebra/staticMatrix/staticMatrix3x3.tpp.hpp Outdated Show resolved Hide resolved
@galjos galjos requested a review from 97gamjak December 16, 2024 10:03
@galjos galjos added the bug Something isn't working label Dec 17, 2024
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