Merge branch 'upstream-objcryst'

* Raise invalid_argument when InitSpaceGroup fails
* skip exception in CIF reader when testing SpaceGroup origins
* Fix infinite recursion in SpaceGroup("bad")
* Fix misleading debug message

Author: pavoljuhas

src/ObjCryst/ObjCryst/CIF.cpp

@@ -1120,8 +1120,15 @@ Crystal* CreateCrystalFromCIF(CIF &cif,const bool verbose,const bool checkSymAsX
             unsigned int bestscore=0;
             for(vector<string>::const_iterator posOrig=origin_list.begin();posOrig!=origin_list.end();++posOrig)
             {
-               // The origin extension may not make sense, but this will be handled internally in SpaceGroup
-               pCryst->GetSpaceGroup().ChangeSpaceGroup(hmorig+*posOrig);
+               // The origin extension may not make sense, so we need to watch for exception
+               try
+               {
+                  pCryst->GetSpaceGroup().ChangeSpaceGroup(hmorig+*posOrig);
+               }
+               catch(invalid_argument)
+               {
+                  continue;
+               }
 
                // If the symbol is the same as before, the origin probably was not understood - no need to test
                if((posOrig!=origin_list.begin())&&(pCryst->GetSpaceGroup().GetName()==bestsymbol)) continue;

src/ObjCryst/ObjCryst/Molecule.cpp

@@ -7677,7 +7677,7 @@ vector<MolAtom*>::reverse_iterator Molecule::FindAtom(const string &name)
    for(rpos=mvpAtom.rbegin();rpos!=mvpAtom.rend();++rpos)
       if(name==(*rpos)->GetName())
       {
-         VFN_DEBUG_EXIT("Molecule::FindAtom():"<<name<<"...NOT FOUND !",4)
+         VFN_DEBUG_EXIT("Molecule::FindAtom():"<<name<<"...FOUND !",4)
          return rpos;
       }
    VFN_DEBUG_EXIT("Molecule::FindAtom():"<<name<<"...NOT FOUND !",4)

src/ObjCryst/ObjCryst/SpaceGroup.cpp

@@ -581,27 +581,29 @@ void SpaceGroup::InitSpaceGroup(const string &spgId)
    #endif
    try
    {
+      // replace mpCCTbxSpaceGroup only after we get new space group
       cctbx::sgtbx::space_group_symbols sgs=cctbx::sgtbx::space_group_symbols(spgId);
-      if(mpCCTbxSpaceGroup!=0) delete mpCCTbxSpaceGroup;
-      mpCCTbxSpaceGroup=0;
-      mpCCTbxSpaceGroup = new cctbx::sgtbx::space_group(sgs);
+      cctbx::sgtbx::space_group *nsg = new cctbx::sgtbx::space_group(sgs);
+      assert(nsg);
+      delete mpCCTbxSpaceGroup;
+      mpCCTbxSpaceGroup = nsg;
    }
-   catch(exception &ex1)
+   catch(cctbx::error ex1)
    {
       try
       {
-         (*fpObjCrystInformUser)("Failed lookup symbol ! try Hall symbol ?");
-         if(mpCCTbxSpaceGroup!=0) delete mpCCTbxSpaceGroup;
-         mpCCTbxSpaceGroup=0;
-         mpCCTbxSpaceGroup = new cctbx::sgtbx::space_group(spgId);
+         (*fpObjCrystInformUser)("Lookup of '" + spgId + "' symbol failed, trying as Hall symbol.");
+         // replace mpCCTbxSpaceGroup only after we get new space group
+         cctbx::sgtbx::space_group *nsg = new cctbx::sgtbx::space_group(spgId);
+         assert(nsg);
+         delete mpCCTbxSpaceGroup;
+         mpCCTbxSpaceGroup = nsg;
       }
-      catch(exception &ex2)
+      catch(cctbx::error ex2)
       {
          (*fpObjCrystInformUser)("Could not interpret Spacegroup Symbol:"+spgId);
-         (*fpObjCrystInformUser)("Reverting to spacegroup symbol:"+mId);
-         this->InitSpaceGroup(mId);
-         VFN_DEBUG_EXIT("SpaceGroup::InitSpaceGroup() could not interpret spacegroup:"<<spgId<<":"<<ex1.what()<<":"<<ex2.what(),8)
-         return;
+         string emsg = "Space group symbol '" + spgId + "' not recognized";
+         throw invalid_argument(emsg);
       }
    }
 
@@ -642,13 +644,17 @@ void SpaceGroup::InitSpaceGroup(const string &spgId)
 
       mExtension='\0'; //this->GetCCTbxSpg().type().extension();
    }
-   catch(exception &ex)
+   catch(cctbx::error ex)
    {
       (*fpObjCrystInformUser)("Error initializing spacegroup (Incorrect Hall symbol ?):"+spgId);
-      this->InitSpaceGroup(mId);
-      (*fpObjCrystInformUser)("Reverting to spacegroup symbol:"+mId);
+      if (mId != spgId)
+      {
+         (*fpObjCrystInformUser)("Reverting to spacegroup symbol:"+mId);
+         this->InitSpaceGroup(mId);
+      }
       VFN_DEBUG_EXIT("SpaceGroup::InitSpaceGroup() could not interpret spacegroup:"<<spgId<<":"<<ex.what(),8)
-      return;
+      string emsg = "Space group symbol '" + spgId + "' not recognized";
+      throw invalid_argument(emsg);
    }
 
    mExtension=this->GetCCTbxSpg().match_tabulated_settings().extension();