refactored MapMaker

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@240 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/MapMaker.h

@@ -7,13 +7,45 @@
 
 
 namespace libcif
 namespace libcif
 {
 {
-	
+
 template<typename FTYPE>
 template<typename FTYPE>
-class MapMaker
+class Map
 {
 {
   public:
   public:
 	typedef FTYPE										ftype;
 	typedef FTYPE										ftype;
 	typedef typename clipper::Xmap<ftype>				Xmap;
 	typedef typename clipper::Xmap<ftype>				Xmap;
+	
+	Map();
+	~Map();
+
+	void calculateStats();
+
+	double rmsDensity() const							{ return mRMSDensity; }
+	double meanDensity() const							{ return mMeanDensity; }
+	
+	operator Xmap& ()									{ return mMap; }
+	operator const Xmap& () const						{ return mMap; }
+	
+	// These routines work with CCP4 map files
+	void read(const boost::filesystem::path& f);
+	void write(const boost::filesystem::path& f);
+	
+	clipper::Spacegroup spacegroup() const				{ return mMap.spacegroup(); }
+	clipper::Cell cell() const							{ return mMap.cell(); }
+
+  private:
+
+	Xmap mMap;
+	double mRMSDensity, mMeanDensity;
+};
+	
+template<typename FTYPE>
+class MapMaker
+{
+  public:
+	typedef Map<FTYPE> MapType;
+	typedef typename MapType::Xmap Xmap;
+
 	typedef clipper::HKL_data<clipper::data32::F_phi>	FPdata;
 	typedef clipper::HKL_data<clipper::data32::F_phi>	FPdata;
 	typedef clipper::HKL_data<clipper::data32::F_sigF>	FOdata;
 	typedef clipper::HKL_data<clipper::data32::F_sigF>	FOdata;
 	typedef clipper::HKL_data<clipper::data32::Phi_fom>	WData;
 	typedef clipper::HKL_data<clipper::data32::Phi_fom>	WData;
@@ -27,7 +59,7 @@ class MapMaker
 		as_None, as_Observed, as_Calculated
 		as_None, as_Observed, as_Calculated
 	};
 	};
 	
 	
-	MapMaker(Xmap& fb, Xmap& fd);
+	MapMaker();
 	~MapMaker();
 	~MapMaker();
 
 
 	void loadFromMTZ(const boost::filesystem::path& mtzFile,
 	void loadFromMTZ(const boost::filesystem::path& mtzFile,
@@ -36,22 +68,27 @@ class MapMaker
 		std::initializer_list<std::string> fdLabels = { "DELFWT", "PHDELWT" },
 		std::initializer_list<std::string> fdLabels = { "DELFWT", "PHDELWT" },
 		std::initializer_list<std::string> foLabels = { "FP", "SIGFP" },
 		std::initializer_list<std::string> foLabels = { "FP", "SIGFP" },
 		std::initializer_list<std::string> fcLabels = { "FC_ALL", "PHIC_ALL" });
 		std::initializer_list<std::string> fcLabels = { "FC_ALL", "PHIC_ALL" });
+
 	void recalculateFromMTZ(const boost::filesystem::path& mtzFile,
 	void recalculateFromMTZ(const boost::filesystem::path& mtzFile,
 		const Structure& structure,
 		const Structure& structure,
 		bool noBulk, AnisoScalingFlag anisoScaling,
 		bool noBulk, AnisoScalingFlag anisoScaling,
 		float samplingRate = 4.5, bool electronScattering = false,
 		float samplingRate = 4.5, bool electronScattering = false,
 		std::initializer_list<std::string> foLabels = { "FP", "SIGFP" },
 		std::initializer_list<std::string> foLabels = { "FP", "SIGFP" },
 		std::initializer_list<std::string> freeLabels = { "FREE" });
 		std::initializer_list<std::string> freeLabels = { "FREE" });
-	void loadFromMapFiles(const boost::filesystem::path& fbMapFile,
-		const boost::filesystem::path& fdMapFile);
 
 
-	double rmsDensityFb() const			{ return mRMSDensityFb; }
-	double meanDensityFb() const		{ return mMeanDensityFb; }
-	double rmsDensityFd() const			{ return mRMSDensityFd; }
-	double meanDensityFd() const		{ return mMeanDensityFd; }
+	void loadFromMapFiles(
+		const boost::filesystem::path& fbMapFile,
+		const boost::filesystem::path& fdMapFile,
+		float reshi, float reslo);
+
+	MapType& fb()								{ return mFb; }
+	MapType& fd()								{ return mFd; }
+
+	const MapType& fb() const					{ return mFb; }
+	const MapType& fd() const					{ return mFd; }
 	
 	
-	double resLow() const				{ return mResLow; }
-	double resHigh() const				{ return mResHigh; }
+	double resLow() const						{ return mResLow; }
+	double resHigh() const						{ return mResHigh; }
 
 
 	const Spacegroup& spacegroup() const		{ return mSpacegroup; }
 	const Spacegroup& spacegroup() const		{ return mSpacegroup; }
 	const Cell& cell() const					{ return mCell; }
 	const Cell& cell() const					{ return mCell; }
@@ -61,18 +98,12 @@ class MapMaker
 
 
 	void fixMTZ(FPdata& fb, FPdata& fd, FOdata& fo, FPdata& fc, WData& fom);
 	void fixMTZ(FPdata& fb, FPdata& fd, FOdata& fo, FPdata& fc, WData& fom);
 
 
-	Xmap&		mFb;
-	Xmap&		mFd;
-
-	Spacegroup		mSpacegroup;
-	Cell			mCell;
-	Grid_sampling	mGrid;
-
-	float		mSamplingRate;
-
-	double		mRMSDensityFb, mRMSDensityFd;
-	double		mMeanDensityFb, mMeanDensityFd;
-	double		mResLow, mResHigh;
+	MapType mFb, mFd;
+	Spacegroup mSpacegroup;
+	Cell mCell;
+	Grid_sampling mGrid;
+	float mSamplingRate;
+	double mResLow, mResHigh;
 };
 };
 
 
 }
 }