stats met EDIAm

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@210 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/AtomShape.h

@@ -14,6 +14,9 @@ class AtomShape
 {
 {
   public:
   public:
 	AtomShape(const Atom& atom, float resHigh, float resLow);
 	AtomShape(const Atom& atom, float resHigh, float resLow);
+	AtomShape(const Atom& atom, float resHigh, float resLow,
+		float bFactor);
+
 	~AtomShape();
 	~AtomShape();
 	
 	
 	AtomShape(const AtomShape&) = delete;
 	AtomShape(const AtomShape&) = delete;

src/AtomShape.cpp

@@ -406,6 +406,12 @@ AtomShape::AtomShape(const Atom& atom, float resHigh, float resLow)
 {
 {
 }
 }
 
 
+AtomShape::AtomShape(const Atom& atom, float resHigh, float resLow, float bFactor)
+	: mImpl(new AtomShapeImpl(atom.type(), atom.charge(), clipper::Util::b2u(bFactor),
+		1.0, resHigh, resLow))
+{
+}
+
 AtomShape::~AtomShape()
 AtomShape::~AtomShape()
 {
 {
 	delete mImpl;
 	delete mImpl;