Yuri Victorovich
129 lines
5.3 KiB
C++
129 lines
5.3 KiB
C++
--- libdssp/src/dssp-io.cpp.orig 2026-03-21 21:49:26.455057000 -0700
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+++ libdssp/src/dssp-io.cpp 2026-03-21 21:49:47.132217000 -0700
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@@ -276,7 +276,7 @@
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data.emplace_back("acceptor_1_auth_seq_id", acceptor.auth_seq_id());
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data.emplace_back("acceptor_1_auth_asym_id", acceptor.auth_asym_id());
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data.emplace_back("acceptor_1_pdbx_PDB_ins_code", acceptor.pdb_ins_code());
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- data.emplace_back("acceptor_1_energy", acceptorEnergy, 1);
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+ data.emplace_back("acceptor_1_energy", cif::item_value{acceptorEnergy, 1});
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}
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else
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{
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@@ -287,7 +287,7 @@
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data.emplace_back("acceptor_2_auth_seq_id", acceptor.auth_seq_id());
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data.emplace_back("acceptor_2_auth_asym_id", acceptor.auth_asym_id());
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data.emplace_back("acceptor_2_pdbx_PDB_ins_code", acceptor.pdb_ins_code());
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- data.emplace_back("acceptor_2_energy", acceptorEnergy, 1);
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+ data.emplace_back("acceptor_2_energy", cif::item_value{acceptorEnergy, 1});
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}
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}
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@@ -302,7 +302,7 @@
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data.emplace_back("donor_1_auth_seq_id", donor.auth_seq_id());
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data.emplace_back("donor_1_auth_asym_id", donor.auth_asym_id());
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data.emplace_back("donor_1_pdbx_PDB_ins_code", donor.pdb_ins_code());
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- data.emplace_back("donor_1_energy", donorEnergy, 1);
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+ data.emplace_back("donor_1_energy", cif::item_value{donorEnergy, 1});
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}
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else
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{
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@@ -313,7 +313,7 @@
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data.emplace_back("donor_2_auth_seq_id", donor.auth_seq_id());
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data.emplace_back("donor_2_auth_asym_id", donor.auth_asym_id());
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data.emplace_back("donor_2_pdbx_PDB_ins_code", donor.pdb_ins_code());
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- data.emplace_back("donor_2_energy", donorEnergy, 1);
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+ data.emplace_back("donor_2_energy", cif::item_value{donorEnergy, 1});
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}
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}
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}
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@@ -525,30 +525,30 @@
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{ "nr_of_ss_bridges_total", stats.count.SS_bridges },
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{ "nr_of_ss_bridges_intra_chain", stats.count.intra_chain_SS_bridges },
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{ "nr_of_ss_bridges_inter_chain", stats.count.SS_bridges - stats.count.intra_chain_SS_bridges },
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- { "accessible_surface_of_protein", surface_accessibility, 2 } });
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+ { "accessible_surface_of_protein", cif::item_value{surface_accessibility} } });
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auto &dssp_struct_hbonds = db["dssp_statistics_hbond"];
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dssp_struct_hbonds.emplace({ { "entry_id", db.name() },
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{ "type", "O(I)-->H-N(J)" },
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{ "count", stats.count.H_bonds },
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- { "count_per_100", stats.count.H_bonds * 100.0 / stats.count.residues, 1 } });
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+ { "count_per_100", cif::item_value{stats.count.H_bonds * 100.0 / stats.count.residues, 1} } });
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dssp_struct_hbonds.emplace({ { "entry_id", db.name() },
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{ "type", "PARALLEL BRIDGES" },
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{ "count", stats.count.H_bonds_in_parallel_bridges },
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- { "count_per_100", stats.count.H_bonds_in_parallel_bridges * 100.0 / stats.count.residues, 1 } });
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+ { "count_per_100", cif::item_value{stats.count.H_bonds_in_parallel_bridges * 100.0 / stats.count.residues, 1} } });
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dssp_struct_hbonds.emplace({ { "entry_id", db.name() },
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{ "type", "ANTIPARALLEL BRIDGES" },
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{ "count", stats.count.H_bonds_in_antiparallel_bridges },
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- { "count_per_100", stats.count.H_bonds_in_antiparallel_bridges * 100.0 / stats.count.residues, 1 } });
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+ { "count_per_100", cif::item_value{stats.count.H_bonds_in_antiparallel_bridges * 100.0 / stats.count.residues, 1} } });
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for (int k = 0; k < 11; ++k)
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dssp_struct_hbonds.emplace({ { "entry_id", db.name() },
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{ "type", "O(I)-->H-N(I"s + (k - 5 < 0 ? '-' : '+') + std::to_string(abs(k - 5)) + ")" },
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{ "count", stats.count.H_Bonds_per_distance[k] },
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- { "count_per_100", stats.count.H_Bonds_per_distance[k] * 100.0 / stats.count.residues, 1 } });
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+ { "count_per_100", cif::item_value{stats.count.H_Bonds_per_distance[k] * 100.0 / stats.count.residues, 1} } });
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auto &dssp_statistics_histogram = db["dssp_statistics_histogram"];
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@@ -701,36 +701,36 @@
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{ "ladder_1", ladders[0] },
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{ "ladder_2", ladders[1] },
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- { "x_ca", cax, 1 },
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- { "y_ca", cay, 1 },
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- { "z_ca", caz, 1 },
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+ { "x_ca", cif::item_value{cax, 1} },
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+ { "y_ca", cif::item_value{cay, 1} },
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+ { "z_ca", cif::item_value{caz, 1} },
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};
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if (writeAccessibility)
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- data.emplace_back("accessibility", res.accessibility(), 1);
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+ data.emplace_back("accessibility", cif::item_value{res.accessibility(), 1});
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if (res.tco().has_value())
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- data.emplace_back("TCO", *res.tco(), 3);
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+ data.emplace_back("TCO", cif::item_value{*res.tco(), 3});
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else
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data.emplace_back("TCO", ".");
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if (res.kappa().has_value())
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- data.emplace_back("kappa", *res.kappa(), 1);
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+ data.emplace_back("kappa", cif::item_value{*res.kappa(), 1});
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else
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data.emplace_back("kappa", ".");
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if (res.alpha().has_value())
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- data.emplace_back("alpha", *res.alpha(), 1);
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+ data.emplace_back("alpha", cif::item_value{*res.alpha(), 1});
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else
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data.emplace_back("alpha", ".");
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if (res.phi().has_value())
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- data.emplace_back("phi", *res.phi(), 1);
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+ data.emplace_back("phi", cif::item_value{*res.phi(), 1});
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else
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data.emplace_back("phi", ".");
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if (res.psi().has_value())
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- data.emplace_back("psi", *res.psi(), 1);
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+ data.emplace_back("psi", cif::item_value{*res.psi(), 1});
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else
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data.emplace_back("psi", ".");
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@@ -757,7 +757,6 @@
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if (audit_conform.empty())
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{
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- static_assert(std::is_reference_v<decltype(std::declval<cif::validator_factory>().get(""))>);
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fill_audit_conform<cif::validator_factory>(audit_conform);
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}
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