├── .github ├── img │ ├── foldcomp_strong_marv.png │ ├── format_benchmark_dark.png │ ├── format_benchmark_light.png │ └── ismb_thumbnail.png └── workflows │ ├── build-static.yml │ ├── minimal.yml │ ├── python.yml │ └── test-notebook.yml ├── .gitignore ├── CMakeLists.txt ├── LICENSE.txt ├── MANIFEST.in ├── README.md ├── cmake ├── FindASan.cmake ├── FindMSan.cmake ├── FindTSan.cmake ├── FindUBSan.cmake └── include-what-you-use.imp ├── foldcomp-py-examples.ipynb ├── foldcomp ├── __init__.py ├── foldcomp.cxx ├── foldcomp.py ├── setup.py └── util.py ├── lib ├── gemmi │ ├── LICENSE.txt │ ├── addends.hpp │ ├── align.hpp │ ├── assembly.hpp │ ├── asudata.hpp │ ├── atof.hpp │ ├── atox.hpp │ ├── bessel.hpp │ ├── blob.hpp │ ├── c4322.hpp │ ├── calculate.hpp │ ├── ccp4.hpp │ ├── cellred.hpp │ ├── chemcomp.hpp │ ├── chemcomp_xyz.hpp │ ├── cif.hpp │ ├── cif2mtz.hpp │ ├── cifdoc.hpp │ ├── contact.hpp │ ├── dencalc.hpp │ ├── dirwalk.hpp │ ├── eig3.hpp │ ├── elem.hpp │ ├── enumstr.hpp │ ├── fail.hpp │ ├── fileutil.hpp │ ├── floodfill.hpp │ ├── formfact.hpp │ ├── fourier.hpp │ ├── fprime.hpp │ ├── fstream.hpp │ ├── grid.hpp │ ├── gz.hpp │ ├── input.hpp │ ├── interop.hpp │ ├── it92.hpp │ ├── iterator.hpp │ ├── json.hpp │ ├── levmar.hpp │ ├── linkhunt.hpp │ ├── math.hpp │ ├── merge.hpp │ ├── metadata.hpp │ ├── mmcif.hpp │ ├── mmcif_impl.hpp │ ├── mmread.hpp │ ├── model.hpp │ ├── modify.hpp │ ├── monlib.hpp │ ├── mtz.hpp │ ├── mtz2cif.hpp │ ├── neighbor.hpp │ ├── numb.hpp │ ├── pdb.hpp │ ├── pirfasta.hpp │ ├── placeh.hpp │ ├── polyheur.hpp │ ├── qcp.hpp │ ├── read_cif.hpp │ ├── read_coor.hpp │ ├── read_map.hpp │ ├── recgrid.hpp │ ├── reciproc.hpp │ ├── refln.hpp │ ├── reindex.hpp │ ├── remarks.hpp │ ├── resinfo.hpp │ ├── scaling.hpp │ ├── select.hpp │ ├── seqalign.hpp │ ├── seqid.hpp │ ├── sfcalc.hpp │ ├── small.hpp │ ├── smcif.hpp │ ├── solmask.hpp │ ├── span.hpp │ ├── sprintf.hpp │ ├── symmetry.hpp │ ├── third_party │ │ ├── fast_float │ │ │ ├── LICENSE │ │ │ ├── ascii_number.h │ │ │ ├── decimal_to_binary.h │ │ │ ├── fast_float.h │ │ │ ├── fast_table.h │ │ │ ├── float_common.h │ │ │ ├── parse_number.h │ │ │ └── simple_decimal_conversion.h │ │ ├── pocketfft_hdronly.h │ │ ├── sajson.h │ │ ├── stb_sprintf.h │ │ ├── tao │ │ │ ├── LICENSE │ │ │ ├── pegtl.hpp │ │ │ └── pegtl │ │ │ │ ├── analysis │ │ │ │ ├── analyze_cycles.hpp │ │ │ │ ├── counted.hpp │ │ │ │ ├── generic.hpp │ │ │ │ ├── grammar_info.hpp │ │ │ │ ├── insert_guard.hpp │ │ │ │ ├── insert_rules.hpp │ │ │ │ ├── rule_info.hpp │ │ │ │ └── rule_type.hpp │ │ │ │ ├── analyze.hpp │ │ │ │ ├── apply_mode.hpp │ │ │ │ ├── argv_input.hpp │ │ │ │ ├── ascii.hpp │ │ │ │ ├── buffer_input.hpp │ │ │ │ ├── config.hpp │ │ │ │ ├── contrib │ │ │ │ ├── abnf.hpp │ │ │ │ ├── alphabet.hpp │ │ │ │ ├── changes.hpp │ │ │ │ ├── counter.hpp │ │ │ │ ├── http.hpp │ │ │ │ ├── integer.hpp │ │ │ │ ├── json.hpp │ │ │ │ ├── parse_tree.hpp │ │ │ │ ├── raw_string.hpp │ │ │ │ ├── rep_one_min_max.hpp │ │ │ │ ├── to_string.hpp │ │ │ │ ├── tracer.hpp │ │ │ │ ├── unescape.hpp │ │ │ │ └── uri.hpp │ │ │ │ ├── cstream_input.hpp │ │ │ │ ├── eol.hpp │ │ │ │ ├── eol_pair.hpp │ │ │ │ ├── file_input.hpp │ │ │ │ ├── input_error.hpp │ │ │ │ ├── internal │ │ │ │ ├── action.hpp │ │ │ │ ├── action_input.hpp │ │ │ │ ├── alnum.hpp │ │ │ │ ├── alpha.hpp │ │ │ │ ├── any.hpp │ │ │ │ ├── apply.hpp │ │ │ │ ├── apply0.hpp │ │ │ │ ├── apply0_single.hpp │ │ │ │ ├── apply_single.hpp │ │ │ │ ├── at.hpp │ │ │ │ ├── bof.hpp │ │ │ │ ├── bol.hpp │ │ │ │ ├── bump_help.hpp │ │ │ │ ├── bump_impl.hpp │ │ │ │ ├── bytes.hpp │ │ │ │ ├── control.hpp │ │ │ │ ├── cr_crlf_eol.hpp │ │ │ │ ├── cr_eol.hpp │ │ │ │ ├── crlf_eol.hpp │ │ │ │ ├── cstream_reader.hpp │ │ │ │ ├── cstring_reader.hpp │ │ │ │ ├── demangle.hpp │ │ │ │ ├── demangle_cxxabi.hpp │ │ │ │ ├── demangle_nop.hpp │ │ │ │ ├── demangle_sanitise.hpp │ │ │ │ ├── disable.hpp │ │ │ │ ├── discard.hpp │ │ │ │ ├── dusel_mode.hpp │ │ │ │ ├── duseltronik.hpp │ │ │ │ ├── enable.hpp │ │ │ │ ├── endian.hpp │ │ │ │ ├── endian_gcc.hpp │ │ │ │ ├── endian_win.hpp │ │ │ │ ├── eof.hpp │ │ │ │ ├── eol.hpp │ │ │ │ ├── eolf.hpp │ │ │ │ ├── file_mapper.hpp │ │ │ │ ├── file_opener.hpp │ │ │ │ ├── file_reader.hpp │ │ │ │ ├── has_apply.hpp │ │ │ │ ├── has_apply0.hpp │ │ │ │ ├── identifier.hpp │ │ │ │ ├── if_apply.hpp │ │ │ │ ├── if_must.hpp │ │ │ │ ├── if_must_else.hpp │ │ │ │ ├── if_then_else.hpp │ │ │ │ ├── input_pair.hpp │ │ │ │ ├── integer_sequence.hpp │ │ │ │ ├── istream_reader.hpp │ │ │ │ ├── istring.hpp │ │ │ │ ├── iterator.hpp │ │ │ │ ├── lf_crlf_eol.hpp │ │ │ │ ├── lf_eol.hpp │ │ │ │ ├── list.hpp │ │ │ │ ├── list_must.hpp │ │ │ │ ├── list_tail.hpp │ │ │ │ ├── list_tail_pad.hpp │ │ │ │ ├── marker.hpp │ │ │ │ ├── minus.hpp │ │ │ │ ├── must.hpp │ │ │ │ ├── not_at.hpp │ │ │ │ ├── one.hpp │ │ │ │ ├── opt.hpp │ │ │ │ ├── pad.hpp │ │ │ │ ├── pad_opt.hpp │ │ │ │ ├── peek_char.hpp │ │ │ │ ├── peek_utf16.hpp │ │ │ │ ├── peek_utf32.hpp │ │ │ │ ├── peek_utf8.hpp │ │ │ │ ├── pegtl_string.hpp │ │ │ │ ├── plus.hpp │ │ │ │ ├── raise.hpp │ │ │ │ ├── range.hpp │ │ │ │ ├── ranges.hpp │ │ │ │ ├── rep.hpp │ │ │ │ ├── rep_min.hpp │ │ │ │ ├── rep_min_max.hpp │ │ │ │ ├── rep_opt.hpp │ │ │ │ ├── require.hpp │ │ │ │ ├── result_on_found.hpp │ │ │ │ ├── rule_conjunction.hpp │ │ │ │ ├── rules.hpp │ │ │ │ ├── seq.hpp │ │ │ │ ├── skip_control.hpp │ │ │ │ ├── sor.hpp │ │ │ │ ├── star.hpp │ │ │ │ ├── star_must.hpp │ │ │ │ ├── state.hpp │ │ │ │ ├── string.hpp │ │ │ │ ├── trivial.hpp │ │ │ │ ├── try_catch_type.hpp │ │ │ │ └── until.hpp │ │ │ │ ├── istream_input.hpp │ │ │ │ ├── memory_input.hpp │ │ │ │ ├── mmap_input.hpp │ │ │ │ ├── normal.hpp │ │ │ │ ├── nothing.hpp │ │ │ │ ├── parse.hpp │ │ │ │ ├── parse_error.hpp │ │ │ │ ├── position.hpp │ │ │ │ ├── read_input.hpp │ │ │ │ ├── rewind_mode.hpp │ │ │ │ ├── rules.hpp │ │ │ │ ├── string_input.hpp │ │ │ │ ├── tracking_mode.hpp │ │ │ │ ├── utf16.hpp │ │ │ │ ├── utf32.hpp │ │ │ │ ├── utf8.hpp │ │ │ │ └── version.hpp │ │ └── tinydir.h │ ├── to_cif.hpp │ ├── to_json.hpp │ ├── to_mmcif.hpp │ ├── to_mmdb.hpp │ ├── to_pdb.hpp │ ├── topo.hpp │ ├── tostr.hpp │ ├── unitcell.hpp │ ├── utf.hpp │ ├── util.hpp │ ├── version.hpp │ └── xds_ascii.hpp ├── microtar │ ├── CMakeLists.txt │ ├── LICENSE │ ├── README.md │ ├── microtar.c │ └── microtar.h └── windows │ ├── dirent.h │ └── getopt.h ├── pyproject.toml ├── setup.py ├── src ├── CMakeLists.txt ├── amino_acid.cpp ├── amino_acid.h ├── atom_coordinate.cpp ├── atom_coordinate.h ├── bond_info.h ├── database_reader.cpp ├── database_reader.h ├── database_writer.cpp ├── database_writer.h ├── discretizer.cpp ├── discretizer.h ├── execution_timer.h ├── float3d.h ├── foldcomp.cpp ├── foldcomp.h ├── input_processor.h ├── main.cpp ├── nerf.cpp ├── nerf.h ├── sidechain.cpp ├── sidechain.h ├── structure_reader.cpp ├── structure_reader.h ├── tcbspan.h ├── torsion_angle.cpp ├── torsion_angle.h ├── utility.cpp └── utility.h └── test ├── dir_test_input ├── multichain.pdb ├── test.cif.gz ├── test.pdb └── test_af.pdb ├── example_db ├── 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