0.7.1

Library

• reading mmcif: added reading of TLS information
• writing mmcif: added a few new items
• using Logger also in classes Ddl and CifToMtz (Logger is now used in all library functions that output warnings or messages)
• improved and documented mmCIF validation (with DDL2)
• added read_ccp4_header() for reading only map header when a map is a huge file
• added a few functions related to TLS (will be documented later)
• documented: working with XDS files, normalization of amplitudes (F->E)
• calculating merging statistics (R-merge, R-meas, R-pim, CC1/2) in various ways: Gemmi can calculate R-merge (and other R-*) in 3 different ways that are present in the literature and other programs; for CC1/2, the sigma-tau method is used
• internal refactoring of file reading
• misc bug fixes

Python

• functions Mtz.filtered() and XdsAscii.filtered()
• a number of other additions and a few small changes/fixes
• all cif-reading function consistently read gzipped files (previously, cif.read_file() and gemmi.read_small_structure() didn't)

Program

• gemmi fprime supports ranges of energies
• gemmi merge – added new options, most importantly --stats to print quality metrics
• gemmi convert – option --add-tls to convert "residual" B-factors (from Refmac) to full B-factors
• gemmi mask – solvent masking that takes into account alternative conformers and atom occupancy (experimental)