Version 0.9.4 of Voronota-LT has an improved API and a new ability to update the tessellation without fully rebuilding it when possible.
The Voronoi analysis class now has adjustable running mode. The class implementation makes use of the "pImpl" idiom.
Examples collection now contains "voronota" directory with polymer-based and peptide based multichain simulation configuration files and the corresponding output logs.
Description
Please see the commit title and its extended description.
All changes concern the Voronoi analysis class.
Relevant examples were added to test the introduced modifications.
clang-format was applied to the modified faunus source code (analysis.h and voronota.cpp).
Code style naming conventions were followed.
No new tests failed because of the new modifications.
However, some tests failed before any modifications were introduced (on a fresh fork, mostly because the system that the tests were executed on had no 'python' and 'jupyter' commands):
4 - chargemove (Failed)
6 - penalty (Failed)
7 - multipole (Failed)
8 - virial (Failed)
19 - smartmc (Failed)
20 - speciation (Failed)
21 - speciation_group (Failed)
28 - phosphate (Failed)
33 - bulk-replay (Failed)
Version 0.9.4 of Voronota-LT has an improved API and a new ability to update the tessellation without fully rebuilding it when possible.
The Voronoi analysis class now has adjustable running mode. The class implementation makes use of the "pImpl" idiom.
Examples collection now contains "voronota" directory with polymer-based and peptide based multichain simulation configuration files and the corresponding output logs.
Description
Please see the commit title and its extended description. All changes concern the Voronoi analysis class. Relevant examples were added to test the introduced modifications. clang-format was applied to the modified faunus source code (analysis.h and voronota.cpp). Code style naming conventions were followed.
No new tests failed because of the new modifications. However, some tests failed before any modifications were introduced (on a fresh fork, mostly because the system that the tests were executed on had no 'python' and 'jupyter' commands): 4 - chargemove (Failed) 6 - penalty (Failed) 7 - multipole (Failed) 8 - virial (Failed) 19 - smartmc (Failed) 20 - speciation (Failed) 21 - speciation_group (Failed) 28 - phosphate (Failed) 33 - bulk-replay (Failed)