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00780ed4

Commit 00780ed4 authored 7 years ago by Gerardo Tauriello

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SCHWED-2592: Extract rFree and rWork from mmCIF files

parent aea0cd00

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modules/io/doc/mmcif.rst 20 additions, 2 deletions

modules/io/doc/mmcif.rst
modules/io/pymod/export_mmcif_io.cc 6 additions, 0 deletions

modules/io/pymod/export_mmcif_io.cc
modules/io/src/mol/mmcif_info.hh 23 additions, 1 deletion

modules/io/src/mol/mmcif_info.hh
modules/io/src/mol/mmcif_reader.cc 20 additions, 6 deletions

modules/io/src/mol/mmcif_reader.cc
modules/io/src/mol/mmcif_reader.hh 3 additions, 1 deletion

modules/io/src/mol/mmcif_reader.hh
modules/io/tests/test_mmcif_reader.cc 3 additions, 5 deletions

modules/io/tests/test_mmcif_reader.cc
modules/io/tests/testfiles/mmcif/atom_site.mmcif 5 additions, 3 deletions

modules/io/tests/testfiles/mmcif/atom_site.mmcif

with 80 additions and 18 deletions

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