Tests the CCTBX/Python version of Probe against the original C++ version.
The current test writes both sets of output and also dumps the atom information. It then runs a comparison on the two sets of atom information and stores it in a .compare file in the outputs directory for each of the fragments it is testing.
The .compare file reports differences in radius, acceptor/donor/metallic status, and position (if above a threshold) between atoms in the two models. It also reports atoms that are only present in one of the models.
First source init.sh to set up the environment (or set it up manually).
Then run compare.sh to check out versions and compare all fragments.
This code got identical results for 1bt1 and 1xso, and the same scores for 5fa2 (with a single difference in the potential surface dot count). The generated surfaces matched for these three cases as well. The others had explainable differences where Probe2 was found to be suprior.
These tests passed with Probe2 version 1.0.0. Later versions of Probe2 will have breaking changes; the first one being to change the Phantom Hydrogen radii and bond distances to match more recent numbers (they were both 1.0 in Probe).