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Do not strip the chain
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mhekkel committed Jan 29, 2025
1 parent 5d433db commit 8c12c22
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion src/structure.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -116,7 +116,6 @@ void stripCifFile(const std::string &af_id, std::set<std::string> requestedAsyms
}

// For some reason, some filled structures contain spurrious struct_conn records...
existingAsyms.insert("A");
for (const auto &[asym_id_1, asym_id_2] : struct_conn.rows<std::string,std::string>("ptnr1_label_asym_id", "ptnr2_label_asym_id"))
{
existingAsyms.insert(asym_id_1);
Expand All @@ -131,6 +130,9 @@ void stripCifFile(const std::string &af_id, std::set<std::string> requestedAsyms

for (auto &asymID : toBeRemoved)
{
if (asymID == "A")
continue;

struct_asym.erase("id"_key == asymID);
atom_site.erase("label_asym_id"_key == asymID);
struct_conn.erase("ptnr1_label_asym_id"_key == asymID or "ptnr2_label_asym_id"_key == asymID);
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