added checker function for residue completeness in compound lib.

not tested yet.

modules/conop/pymod/export_compound.cc

@@ -135,6 +135,9 @@ void export_Compound() {
     .def("Load", &CompoundLib::Load, arg("readonly")=true).staticmethod("Load")
     .def("FindCompound", &find_compound, 
          (arg("tlc"), arg("dialect")="PDB"))
+    .def("IsResidueComplete",&CompoundLib::IsResidueComplete, (arg("residue"), 
+                                                               arg("check_hydrogens")=false,
+                                                               arg("dialect")="PDB"))
     .def("ClearCache", &CompoundLib::ClearCache)
     .def("GetOSTVersionUsed", &CompoundLib::GetOSTVersionUsed)
     .def("GetCreationDate", &get_creation_date, (arg("comp_lib")))

modules/conop/src/compound_lib_base.cc

+#include "compound_lib_base.hh"
+
+namespace ost { namespace conop {
+
+bool CompoundLibBase::IsResidueComplete(const ost::mol::ResidueHandle& res, bool check_hydrogens, Compound::Dialect dialect) const{
+
+  CompoundPtr compound = this->FindCompound(res.GetName(), dialect);
+
+  AtomSpecList a_spec = compound->GetAtomSpecs();
+
+  for(AtomSpecList::const_iterator it=a_spec.begin(); it!=a_spec.end();++it){
+    if(it->element=="H" || it->element=="D"){
+      if(check_hydrogens){
+        if(!res.FindAtom(it->name).IsValid()){
+          return false;
+        }
+      }
+    }
+    if(!res.FindAtom(it->name).IsValid()){
+      return false;
+    }
+  }
+  return true;
+}
+
+}}//namespace

modules/conop/src/compound_lib_base.hh

@@ -2,6 +2,7 @@
 #define OST_CONOP_COMPOUND_LIB_BASE_HH
 
 #include "compound.hh"
+#include <ost/mol/residue_handle.hh>
 
 namespace ost { namespace conop {
 
@@ -13,6 +14,10 @@ public:
   virtual ~CompoundLibBase() {}
   virtual CompoundPtr FindCompound(const String& id, 
                                    Compound::Dialect dialect) const = 0;
+
+  bool IsResidueComplete(const ost::mol::ResidueHandle& res, 
+                         bool check_hydrogens, 
+                         Compound::Dialect) const;
 };
 
 }}