update for edia

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@175 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/Edia.h

+// copyright
+
+#pragma once
+
+#include <zeep/xml/document.hpp>
+#include <clipper/clipper.h>
+
+#include "cif++/Structure.h"
+#include "cif++/DistanceMap.h"
+#include "cif++/BondMap.h"
+
+namespace libcif
+{
+
+// --------------------------------------------------------------------
+// Code to calculate EDIA (electron density for individual atoms)
+
+// --------------------------------------------------------------------
+// AtomRadius can be used to retrieve the precalculated atom radius
+// for an atom with a certain charge at a certain resolution.
+
+class AtomRadius
+{
+  public:
+	AtomRadius();
+
+	float operator()(AtomType a, int charge, float resolution);
+	float operator()(Atom a, float resolution)
+	{
+		return operator()(a.type(), a.charge(), resolution);
+	}
+
+  private:
+
+	// key consists of atom_type, charge and resolution
+
+	typedef std::tuple<AtomType,int,float>	Key;
+	typedef std::map<Key,float>				Cache;
+
+	zeep::xml::document mCurves;
+	Cache mCache;
+};
+
+// --------------------------------------------------------------------
+
+float CalculateEDIA(const Atom& atom, const clipper::Xmap<float>& xmap,
+	float resolution, float meanDensity, float rmsDensity,
+	const DistanceMap& dm, const BondMap& bm);
+
+}