The sasa values seem to be 10-20% off (compiled with clang in debug mode). @Smutekj do you know what could cause this? The probe radius and molarity seems to be correctly captured.
Update: The above is fixed by increasing the number of slices per particle. However now the partial updating unit test seems to be failing. In the current master, the change object is accidentally set to everything, meaning that a partial update is never probed. See PR #413 to reproduce the error:
The newer SASA Hamiltonian (#397) with support for PBC fails to pass the
pythontest.py. This can by reverted by changingsasatofreesasahere:https://github.com/mlund/faunus/blob/6e2f08026c596fe38e8ae5f8f0af9ba92876f52e/examples/pythontest.py#L74
The sasa values seem to be 10-20% off (compiled with clang in debug mode). @Smutekj do you know what could cause this? The probe radius and molarity seems to be correctly captured.Update: The above is fixed by increasing the number of slices per particle. However now the partial updating unit test seems to be failing. In the current
master, the change object is accidentally set toeverything, meaning that a partial update is never probed. See PR #413 to reproduce the error:https://github.com/mlund/faunus/blob/549cc70bc311cab68018d393cb157a23dae54b9a/src/energy.cpp#L1475