werkende minimizer...

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@317 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/MapMaker.h

@@ -74,7 +74,7 @@ class MapMaker
 	MapMaker& operator=(const MapMaker&) = delete;
 	MapMaker& operator=(const MapMaker&) = delete;
 	
 	
 	void loadMTZ(const boost::filesystem::path& mtzFile,
 	void loadMTZ(const boost::filesystem::path& mtzFile,
-		float samplingRate = 4.5,
+		float samplingRate,
 		std::initializer_list<std::string> fbLabels = { "FWT", "PHWT" },
 		std::initializer_list<std::string> fbLabels = { "FWT", "PHWT" },
 		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" },
@@ -89,13 +89,13 @@ class MapMaker
 	void calculate(const boost::filesystem::path& hklin,
 	void calculate(const boost::filesystem::path& hklin,
 		const Structure& structure,
 		const Structure& structure,
 		bool noBulk, AnisoScalingFlag anisoScaling,
 		bool noBulk, AnisoScalingFlag anisoScaling,
-		float samplingRate = 4.5, bool electronScattering = false,
+		float samplingRate, 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 recalc(const Structure& structure,
 	void recalc(const Structure& structure,
-		bool noBulk = false, AnisoScalingFlag anisoScaling = as_None,
-		float samplingRate = 4.5, bool electronScattering = false);
+		bool noBulk, AnisoScalingFlag anisoScaling,
+		float samplingRate, bool electronScattering = false);
 
 
 	void printStats();
 	void printStats();
 
 

src/MapMaker.cpp

@@ -238,7 +238,7 @@ void MapMaker<FTYPE>::loadMTZ(const fs::path& hklin, float samplingRate,
 			mResLow = res;
 			mResLow = res;
 	}
 	}
 
 
-	fixMTZ();
+//	fixMTZ();
 
 
 	mGrid.init(spacegroup, cell,
 	mGrid.init(spacegroup, cell,
 		mHKLInfo.resolution(), samplingRate);	// define grid
 		mHKLInfo.resolution(), samplingRate);	// define grid
@@ -258,7 +258,8 @@ void MapMaker<FTYPE>::loadMTZ(const fs::path& hklin, float samplingRate,
 		     << "  stored resolution: " << mHKLInfo.resolution().limit() << endl
 		     << "  stored resolution: " << mHKLInfo.resolution().limit() << endl
 			 << "  calculated reshi = " << mResHigh << " reslo = " << mResLow << endl
 			 << "  calculated reshi = " << mResHigh << " reslo = " << mResLow << endl
 		     << "  spacegroup: " << spacegroup.symbol_hm() << endl
 		     << "  spacegroup: " << spacegroup.symbol_hm() << endl
-		     << "  cell: " << cell.format() << endl;
+		     << "  cell: " << cell.format() << endl
+		     << "  grid: " << mGrid.format() << endl;
 
 
 		printStats();
 		printStats();
 	}
 	}

src/Structure.cpp

@@ -276,11 +276,15 @@ struct AtomImpl
 		if (mSymmetryCopy)
 		if (mSymmetryCopy)
 			throw runtime_error("Moving symmetry copy");
 			throw runtime_error("Moving symmetry copy");
 		
 		
-		boost::format kPosFmt("%.3f");
+		mRow["Cartn_x"] = p.getX();
+		mRow["Cartn_y"] = p.getY();
+		mRow["Cartn_z"] = p.getZ();
 		
 		
-		mRow["Cartn_x"] = (kPosFmt % p.getX()).str();
-		mRow["Cartn_y"] = (kPosFmt % p.getY()).str();
-		mRow["Cartn_z"] = (kPosFmt % p.getZ()).str();
+//		boost::format kPosFmt("%.3f");
+//
+//		mRow["Cartn_x"] = (kPosFmt % p.getX()).str();
+//		mRow["Cartn_y"] = (kPosFmt % p.getY()).str();
+//		mRow["Cartn_z"] = (kPosFmt % p.getZ()).str();
 
 
 		mLocation = p;
 		mLocation = p;
 	}
 	}