Feature PDBx/Gemmi

corelib/src/libs/SireBase/propertymap.cpp

@@ -405,6 +405,13 @@ bool PropertyMap::specified(const PropertyName &propname) const
         return propname.hasValue();
 }
 
+/** Unset the property called 'name'. This will return it to default */
+void PropertyMap::unset(const QString &name)
+{
+    if (propmap.contains(name))
+        propmap.remove(name);
+}
+
 /** Set the property called 'name' to have the source or value
     in 'source'. This replaces any existing source or value
     for any existing property of this name in this map */

corelib/src/libs/SireBase/propertymap.h

@@ -206,6 +206,8 @@ namespace SireBase
 
         void set(const QString &name, const PropertyName &source);
 
+        void unset(const QString &name);
+
         PropertyMap addPrefix(const QString &prefix,
                               const QStringList &properties) const;
 

corelib/src/libs/SireIO/CMakeLists.txt

@@ -48,6 +48,7 @@ set ( SIREIO_HEADERS
       netcdffile.h
       pdb.h
       pdb2.h
+      pdbx.h
       perturbationslibrary.h
       protoms.h
       sdf.h
@@ -95,6 +96,7 @@ set ( SIREIO_SOURCES
       netcdffile.cpp
       pdb.cpp
       pdb2.cpp
+      pdbx.cpp
       perturbationslibrary.cpp
       protoms.cpp
       sdf.cpp

corelib/src/libs/SireIO/mol2.cpp

@@ -2380,6 +2380,9 @@ void Mol2::addToSystem(System &system, const PropertyMap &map) const
     // you should loop through each molecule in the system and work out
     // which ones are described in the file, and then add data from the file
     // to thise molecules.
+    throw SireError::unsupported(QObject::tr(
+                                     "You cannot add data from a mol2 file to an existing system!"),
+                                 CODELOC);
 }
 
 /** Internal function used to get the molecule structure for molecule 'imol'. */