add function to get the names of all building blocks present in a forcefield

modules/mol/mm/doc/forcefield.rst

@@ -664,6 +664,11 @@ The Forcefield Class
     :returns:  :class:`BuildingBlock` for this name, invalid if it can't be 
                found
 
+  .. method:: GetBuildingBlockNames()
+
+    :returns:  :class:`list` of all building block names present in that 
+               forcefield
+
 
   .. method:: GetBlockModifier(res_name)
 

modules/mol/mm/pymod/export_forcefield.cc

@@ -47,6 +47,16 @@ boost::python::list WrapGetAtomRenamingRules(ost::mol::mm::ForcefieldPtr p,
   return result;
 }
 
+boost::python::list WrapGetBuildingBlockNames(ost::mol::mm::ForcefieldPtr p) {
+  boost::python::list result;
+  std::vector<String> v_result = p->GetBuildingBlockNames();
+  for(std::vector<String>::iterator it = v_result.begin();
+      it != v_result.end(); ++it) {
+    result.append(*it);
+  }
+  return result;
+}
+
 }
 
 
@@ -58,6 +68,7 @@ void export_Forcefield()
     .def("Save",&ost::mol::mm::Forcefield::Save,(arg("filename")))
     .def("GetBuildingBlock",&ost::mol::mm::Forcefield::GetBuildingBlock,(arg("name")))
     .def("GetBlockModifier",&ost::mol::mm::Forcefield::GetBlockModifier,(arg("name")))
+    .def("GetBuildingBlockNames",&WrapGetBuildingBlockNames)
     .def("GetAtomType",&ost::mol::mm::Forcefield::GetAtomType,(arg("res_name"),arg("atom_name")))
     .def("GetHydrogenConstructor",&ost::mol::mm::Forcefield::GetHydrogenConstructor,(arg("name")))
     .def("GetNTerModifier",&ost::mol::mm::Forcefield::GetNTerModifier,(arg("residue_name"),arg("ter_name")=""))

modules/mol/mm/src/forcefield.cc

@@ -438,6 +438,17 @@ BuildingBlockPtr Forcefield::GetBuildingBlock(const String& name) const{
   return p;
 }
 
+std::vector<String> Forcefield::GetBuildingBlockNames() const {
+
+  std::vector<String> return_vec;
+  for(boost::unordered_map<String,BuildingBlockPtr>::const_iterator i = 
+      building_blocks_.begin(); i != building_blocks_.end(); ++i) {
+    return_vec.push_back(i->first);
+  }
+
+  return return_vec;
+} 
+
 BlockModifierPtr Forcefield::GetBlockModifier(const String& modifier_name) const{
   boost::unordered_map<String,BlockModifierPtr>::const_iterator i = block_modifiers_.find(modifier_name);
   if(i == block_modifiers_.end()) return BlockModifierPtr();

modules/mol/mm/src/forcefield.hh

@@ -82,6 +82,8 @@ public:
 
   BlockModifierPtr GetBlockModifier(const String& modifier_name) const;
 
+  std::vector<String> GetBuildingBlockNames() const;
+
   String GetAtomType(const String& res_name, const String& atom_name) const;
 
   HydrogenConstructorPtr GetHydrogenConstructor(const String& name) const;