Bugfix/rescale

[stkroe]

If the scaling is done atom-wise the shake distances are evenly distributed. The bug is probably located in the scaling function and it is related with the box scaling.

[codecov]

Codecov Report

Attention: Patch coverage is 60.00000% with 14 lines in your changes missing coverage. Please review.

Project coverage is 73.86%. Comparing base (c859080) to head (dbc7d0d).

Files with missing lines	Patch %	Lines
src/manostat/stochasticRescalingManostat.cpp	23.52%	13 Missing ⚠️
src/simulationBox/molecule.cpp	94.44%	1 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##              dev     #157      +/-   ##
==========================================
+ Coverage   73.84%   73.86%   +0.02%     
==========================================
  Files         325      325              
  Lines       10652    10677      +25     
  Branches     3365     3368       +3     
==========================================
+ Hits         7866     7887      +21     
- Misses       2749     2753       +4     
  Partials       37       37              

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[stkroe]

This is a new version of center of mass rescaling calculations.
Where we first scale the positions, then scale the box and afterward the positions are moved back from the center of mass together with a pbc condition with new scaled box. Therefore, a decenter method is introduced in the molecule class.

Problem: I can not test the new version because the simulation get stuck after the first steps, but no error appears. So there is still a problem in the code maybe memory related.