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libcifpp
Commit d83f3472 by Maarten L. Hekkelman
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Accept and fix incorrect SEQRES

parent 652b6021
Showing with 5 additions and 11 deletions
src/pdb/pdb2cif.cpp
......@@ -6102,13 +6102,6 @@ int PDBFileParser::PDBChain::AlignResToSeqRes()
switch (tb(x, y))
{
case -1:
// if (cif::VERBOSE > 0)
// std::cerr << "A residue found in the ATOM records "
// << "(" << ry[y].mMonID << " @ " << mDbref.chainID << ":" << ry[y].mSeqNum
// << ((ry[y].mIcode == ' ' or ry[y].mIcode == 0) ? "" : std::string{ ry[y].mIcode }) << ")"
// << " was not found in the SEQRES records" << std::endl;
// --y;
throw std::runtime_error("A residue found in the ATOM records (" + ry[y].mMonID +
" @ " + std::string{ mDbref.chainID } + ":" + std::to_string(ry[y].mSeqNum) +
((ry[y].mIcode == ' ' or ry[y].mIcode == 0) ? "" : std::string{ ry[y].mIcode }) +
......@@ -6123,10 +6116,11 @@ int PDBFileParser::PDBChain::AlignResToSeqRes()
break;
case 0:
if (cif::VERBOSE > 3 and rx[x].mMonID != ry[y].mMonID)
std::cerr << "Warning, unaligned residues at " << x << "/" << y << "(" << rx[x].mMonID << '/' << ry[y].mMonID << ')' << std::endl;
else if (cif::VERBOSE > 4)
std::cerr << rx[x].mMonID << " -> " << ry[y].mMonID << " (" << ry[y].mSeqNum << ')' << std::endl;
if (rx[x].mMonID != ry[y].mMonID)
{
std::cerr << "Warning, unaligned residues at " << x << "/" << y << "(" << rx[x].mMonID << '/' << ry[y].mMonID << ") SEQRES does not agree with ATOM records" << std::endl;
rx[x].mMonID = ry[y].mMonID;
}
rx[x].mSeqNum = ry[y].mSeqNum;
rx[x].mIcode = ry[y].mIcode;
......
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