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data/ 1641 (8 years ago) by jmduarteg: Fixed bug: was null pointing on pdb files with a TER record positioned just before a HETATM record in the middle of a poly chain, now added more checks for duplicated PDB chain codes assignments which will catch that problem plus possibly others 1316 (11 years ago) by jmduarteg: Got rid (finally!) of AAinfo. Its functionality is now in ContactType and AminoAcid. 1588 (9 years ago) by jmduarteg: New feature: now we can take cofactors into account for calculation of ASA in interfaces 1582 (9 years ago) by jmduarteg: Important fix to interface calculation: finally total symmetry redundancy elimination is working! - fixed a bug present since rev 1573: translation vectors of transforms were not stored properly and thus wasn't comparing the right operators - extracted TransformIdTransform private class to new class CrystalTransform. Rationalise some of the code thanks to that (still more to be done) - better debug output in interface calculation to show duplicates info 1627 (9 years ago) by jmduarteg: Several fixes: - bug fix: was always throwing exception in pdb parser for no secondary structure when not protein - new reasonable-crystal-cell check when loading PDB entries - safer pdb file parsing: now all substrings should be checked. For instance now swiss-model output files are parseable 1269 (11 years ago) by jmduarteg: Fixed bug in SpaceGroupTest. Now it works and test passes. Introduced checking for clashes in interfaces. Added it to the PdbAsymUnitTest
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