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use cif::format... sigh

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This commit is contained in:
Maarten L. Hekkelman
2025-08-27 15:46:52 +02:00
parent c47466dad6
commit 088fe148b8
1 changed files with 14 additions and 14 deletions
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28
libdssp/src/dssp-io.cpp
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@@ -122,20 +122,20 @@ std::string ResidueToDSSPLine(const dssp::residue_info &info)
if (acceptor)
{
auto d = acceptor.nr() - info.nr();
NHO[i] = std::format("{:d},{:3.1f}", d, acceptorE);
NHO[i] = cif::format("{:d},{:3.1f}", d, acceptorE);
}
if (donor)
{
auto d = donor.nr() - info.nr();
ONH[i] = std::format("{:d},{:3.1f}", d, donorE);
ONH[i] = cif::format("{:d},{:3.1f}", d, donorE);
}
}
// auto ca = residue.atomByID("CA");
auto const &[cax, cay, caz] = residue.ca_location();
return std::format("{:5d}{:5d}{:1.1s}{:1.1s} {:1c} {:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:4d}{:4d}{:1c}{:4.0f} {:>11s}{:>11s}{:>11s}{:>11s} {:6.3f}{:6.1f}{:6.1f}{:6.1f}{:6.1f} {:6.1f} {:6.1f} {:6.1f}",
return cif::format("{:5d}{:5d}{:1.1s}{:1.1s} {:1c} {:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:4d}{:4d}{:1c}{:4.0f} {:>11s}{:>11s}{:>11s}{:>11s} {:6.3f}{:6.1f}{:6.1f}{:6.1f}{:6.1f} {:6.1f} {:6.1f} {:6.1f}",
info.nr(), residue.pdb_seq_num(), residue.pdb_ins_code(), residue.pdb_strand_id(), code,
ss, helix[3], helix[0], helix[1], helix[2], bend, chirality, bridgelabel[0], bridgelabel[1],
bp[0], bp[1], sheet, floor(info.accessibility() + 0.5),
@@ -168,40 +168,40 @@ void writeDSSP(const dssp &dssp, std::ostream &os)
<< dssp.get_pdb_header_line(dssp::pdb_record_type::SOURCE) << '.' << std::endl
<< dssp.get_pdb_header_line(dssp::pdb_record_type::AUTHOR) << '.' << std::endl;
os << std::format("{:5d}{:3d}{:3d}{:3d}{:3d} TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) .",
os << cif::format("{:5d}{:3d}{:3d}{:3d}{:3d} TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) .",
stats.count.residues, stats.count.chains, stats.count.SS_bridges, stats.count.intra_chain_SS_bridges, (stats.count.SS_bridges - stats.count.intra_chain_SS_bridges))
<< std::endl;
os << std::format("{:8.1f} ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) .", stats.accessible_surface) << std::endl;
os << cif::format("{:8.1f} ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) .", stats.accessible_surface) << std::endl;
// hydrogenbond summary
os << std::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds, (stats.count.H_bonds * 100.0 / stats.count.residues)) << std::endl;
os << cif::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds, (stats.count.H_bonds * 100.0 / stats.count.residues)) << std::endl;
os << std::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds_in_parallel_bridges, (stats.count.H_bonds_in_parallel_bridges * 100.0 / stats.count.residues)) << std::endl;
os << cif::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds_in_parallel_bridges, (stats.count.H_bonds_in_parallel_bridges * 100.0 / stats.count.residues)) << std::endl;
os << std::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds_in_antiparallel_bridges, (stats.count.H_bonds_in_antiparallel_bridges * 100.0 / stats.count.residues)) << std::endl;
os << cif::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds_in_antiparallel_bridges, (stats.count.H_bonds_in_antiparallel_bridges * 100.0 / stats.count.residues)) << std::endl;
for (int k = 0; k < 11; ++k)
os << std::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I{:1c}{:1d}), SAME NUMBER PER 100 RESIDUES .", stats.count.H_Bonds_per_distance[k], (stats.count.H_Bonds_per_distance[k] * 100.0 / stats.count.residues), (k - 5 < 0 ? '-' : '+'), abs(k - 5)) << std::endl;
os << cif::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I{:1c}{:1d}), SAME NUMBER PER 100 RESIDUES .", stats.count.H_Bonds_per_distance[k], (stats.count.H_Bonds_per_distance[k] * 100.0 / stats.count.residues), (k - 5 < 0 ? '-' : '+'), abs(k - 5)) << std::endl;
// histograms...
os << " 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** ." << std::endl;
for (auto hi : stats.histogram.residues_per_alpha_helix)
os << std::format("{:3d}", hi);
os << cif::format("{:3d}", hi);
os << " RESIDUES PER ALPHA HELIX ." << std::endl;
for (auto hi : stats.histogram.parallel_bridges_per_ladder)
os << std::format("{:3d}", hi);
os << cif::format("{:3d}", hi);
os << " PARALLEL BRIDGES PER LADDER ." << std::endl;
for (auto hi : stats.histogram.antiparallel_bridges_per_ladder)
os << std::format("{:3d}", hi);
os << cif::format("{:3d}", hi);
os << " ANTIPARALLEL BRIDGES PER LADDER ." << std::endl;
for (auto hi : stats.histogram.ladders_per_sheet)
os << std::format("{:3d}", hi);
os << cif::format("{:3d}", hi);
os << " LADDERS PER SHEET ." << std::endl;
// per residue information
@@ -215,7 +215,7 @@ void writeDSSP(const dssp &dssp, std::ostream &os)
// can be the transition to a different chain, or missing residues in the current chain
if (ri.nr() != last + 1)
os << std::format("{:5d} !{:1c} 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0",
os << cif::format("{:5d} !{:1c} 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0",
(last + 1), (ri.chain_break() == dssp::chain_break_type::NewChain ? '*' : ' '))
<< std::endl;