Merge pull request #198 from NatureGeorge/fix_alt_aa_seq

remove ligand and alt res within chain
steineggerlab · Nov 9, 2023 · 0c32b3b · 0c32b3b
2 parents 9a13e2d + c54dce5
commit 0c32b3b
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/src/strucclustutils/GemmiWrapper.cpp b/src/strucclustutils/GemmiWrapper.cpp
@@ -274,7 +274,7 @@ void GemmiWrapper::updateStructure(void * void_st, const std::string& filename,
 
             names.push_back(name);
             int taxId = -1;
-            for (gemmi::Residue &res : ch.residues) {
+            for (gemmi::Residue &res : ch.first_conformer()) {
                 if (taxId == -1) {
                     auto it = entity_to_tax_id.find(res.entity_id);
                     if (it != entity_to_tax_id.end()) {
@@ -285,6 +285,10 @@ void GemmiWrapper::updateStructure(void * void_st, const std::string& filename,
                 if (isHetAtomInList == false && res.het_flag != 'A')
                     continue;
                 if (isHetAtomInList) {
+                    bool notPolymer = res.entity_type != gemmi::EntityType::Polymer;
+                    if (notPolymer == true) {
+                        continue;
+                    }
                     bool hasCA = false;
                     for (gemmi::Atom &atom : res.atoms) {
                         if (atom.name == "CA") {