Need regression tests for PEOE about pdb2pqr

[kozlac]

Do the following steps do what you are requesting:

• Checkout and set up to run PDB2PQR 2.1.1 with pdb2pka.

• Run 1HPX with LIG_1HPX.mol2 with different ph values.

• Capture the outputs of PEOE. Specifically the return atoms.

• Capture the output of calcchi for every atom.

Is this what you had in mind @sobolevnrm? If so, are there any other proteins you would like the output for?

[sobolevnrm]

Hi @kozlac. Thanks for putting this together. This list looks good but I think we only need to pick a specific titration state (save it as file that can be loaded in to reproduce) and then do what you described for calcchi, etc. for that specific titration state.

[kozlac]

@sobolevnrm the file 1HPX_peoe_chi_output.txt has the output from the peoe_PDB2PQR.py routines for 1HPX in the tests folder. The chi value is the chi value calculated during the last cycle.

Would this file suffice? If so, should I push to a particular branch?