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don't write 0 for uncalculated accessibility

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This commit is contained in:
Maarten L. Hekkelman
2023-06-08 09:58:52 +02:00
parent 9a2fc71493
commit 0cefe006bf
1 changed files with 10 additions and 6 deletions
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16
src/dssp-io.cpp
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@@ -886,14 +886,15 @@ void writeStatistics(cif::datablock &db, const dssp &dssp)
auto &dssp_statistics = db["dssp_statistics"];
dssp_statistics.emplace({ { "entry_id", db.name() },
auto stats_i = dssp_statistics.emplace({ { "entry_id", db.name() },
{ "nr_of_residues", stats.count.residues },
{ "nr_of_chains", stats.count.chains },
{ "nr_of_ss_bridges_total", stats.count.SS_bridges },
{ "nr_of_ss_bridges_intra_chain", stats.count.intra_chain_SS_bridges },
{ "nr_of_ss_bridges_inter_chain", stats.count.SS_bridges - stats.count.intra_chain_SS_bridges },
{ "accessible_surface_of_protein", stats.accessible_surface } });
{ "nr_of_ss_bridges_inter_chain", stats.count.SS_bridges - stats.count.intra_chain_SS_bridges } });
if (stats.accessible_surface > 0)
(*stats_i)["accessible_surface_of_protein"] = stats.accessible_surface;
auto &dssp_struct_hbonds = db["dssp_statistics_hbond"];
@@ -966,6 +967,8 @@ void writeStatistics(cif::datablock &db, const dssp &dssp)
void writeSummary(cif::datablock &db, const dssp &dssp)
{
bool writeAccessibility = dssp.get_statistics().accessible_surface > 0;
// A approximation of the old format
auto &dssp_struct_summary = db["dssp_struct_summary"];
@@ -1064,13 +1067,14 @@ void writeSummary(cif::datablock &db, const dssp &dssp)
{ "sheet", res.sheet() ? cif::cif_id_for_number(res.sheet() - 1) : "." },
{ "accessibility", res.accessibility(), 1 },
{ "x_ca", cax, 1 },
{ "y_ca", cay, 1 },
{ "z_ca", caz, 1 },
};
if (writeAccessibility)
data.emplace_back("accessibility", res.accessibility(), 1);
if (res.tco().has_value())
data.emplace_back("TCO", *res.tco(), 3);
else