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renaming

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This commit is contained in:
Maarten L. Hekkelman
2022-11-23 13:54:39 +01:00
parent 9655748d9d
commit ee99d848e6
1 changed files with 28 additions and 10 deletions
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38
src/dssp-io.cpp
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@@ -220,11 +220,30 @@ void writeDSSP(const dssp &dssp, std::ostream &os)
// --------------------------------------------------------------------
void writeHBonds(cif::datablock &db, const dssp &dssp)
void writeBridgePairs(cif::datablock &db, const dssp &dssp)
{
using ResidueInfo = dssp::residue_info;
auto &hb = db["dssp_struct_hbond"];
auto &hb = db["dssp_struct_bridge_pairs"];
hb.add_column("id");
hb.add_column("label_comp_id");
hb.add_column("label_seq_id");
hb.add_column("label_asym_id");
hb.add_column("auth_seq_id");
hb.add_column("auth_asym_id");
hb.add_column("pdbx_PDB_ins_code");
// force right order
for (std::string da : { "acceptor_", "donor_"})
{
for (std::string i : { "1_", "2_" })
{
for (std::string n : { "label_comp_id", "label_seq_id", "label_asym_id", "auth_seq_id", "auth_asym_id", "pdbx_PDB_ins_code", "energy" })
hb.add_column(da + i + n);
}
}
for (auto &res : dssp)
{
@@ -254,15 +273,14 @@ void writeHBonds(cif::datablock &db, const dssp &dssp)
for (int i : {0, 1})
{
const auto &&[ donor, donorEnergy ] = res.donor(i);
if (donor)
write_res(i ? "donor_2_" : "donor_1_", donor, donorEnergy);
const auto &&[ acceptor, acceptorEnergy ] = res.acceptor(i);
const auto &&[ donor, donorEnergy ] = res.donor(i);
if (acceptor)
write_res(i ? "acceptor_2_" : "acceptor_1_", acceptor, acceptorEnergy);
if (donor)
write_res(i ? "donor_2_" : "donor_1_", donor, donorEnergy);
}
}
}
@@ -848,7 +866,7 @@ void annotateDSSP(cif::datablock &db, const dssp &dssp, bool writeOther, std::os
}
else
{
writeHBonds(db, dssp);
writeBridgePairs(db, dssp);
writeSheets(db, dssp);
writeLadders(db, dssp);
@@ -946,7 +964,7 @@ void annotateDSSP(cif::datablock &db, const dssp &dssp, bool writeOther, std::os
// A approximation of the old format
auto &dssp_struct_legacy = db["dssp_struct_legacy"];
auto &dssp_struct_summary = db["dssp_struct_summary"];
for (auto res : dssp)
{
@@ -1015,7 +1033,7 @@ void annotateDSSP(cif::datablock &db, const dssp &dssp, bool writeOther, std::os
auto const &[cax, cay, caz] = res.ca_location();
dssp_struct_legacy.emplace({
dssp_struct_summary.emplace({
{ "entry_id", db.name() },
{ "label_comp_id", res.compound_id() },
{ "label_asym_id", res.asym_id() },