the previous positive behaviour is maintained (all previous tests pass without change)
issues reported in #115 are solved. You can run the example and see.
Added additional tests for dummy.pdb. Now altloc inside residues, that is altloc atoms within residues also work.
Complete rewrote the internals. Before there were two functions to select altloc by identifier or by occupancy. Now there is a single function to collect data from the PDB and two different functions to flush by id or by occ. There are two additional functions in case the altloc group to flush belongs to a single residue (technicalities).
This was possible because determining when we move to the next altloc group is done by a boolean expression, hence it is more general and can be used even outside pdb_selaltloc.
The script might look more complex at first, but if you flow it is not, simply there are so many cases. We start at one function and we branch down to the yield statements. Some yield statements are tricky because of the ANISOU extra lines.
@JoaoRodrigues I really can't think about additional cases. You had already many different cases in dummy_altloc.pdb and dummy_altloc2.pdb and all those are covered.
Closes #115
This one was tough.
Done:
pdb_selaltlocAPI is maintaineddummy.pdb. Nowaltlocinside residues, that isaltlocatoms within residues also work.altlocby identifier or by occupancy. Now there is a single function to collect data from the PDB and two different functions to flush by id or byocc. There are two additional functions in case the altloc group to flush belongs to a single residue (technicalities).altlocgroup is done by a boolean expression, hence it is more general and can be used even outsidepdb_selaltloc.The script might look more complex at first, but if you flow it is not, simply there are so many cases. We start at one function and we branch down to the
yieldstatements. Some yield statements are tricky because of theANISOUextra lines.@JoaoRodrigues I really can't think about additional cases. You had already many different cases in
dummy_altloc.pdbanddummy_altloc2.pdband all those are covered.