el scf optie

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@231 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/MapMaker.h

@@ -39,6 +39,7 @@ class MapMaker
 		const Structure& structure,
 		const Structure& structure,
 		bool noBulk, AnisoScalingFlag anisoScaling,
 		bool noBulk, AnisoScalingFlag anisoScaling,
 		float samplingRate = 4.5,
 		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,
 	void loadFromMapFiles(const boost::filesystem::path& fbMapFile,

src/MapMaker.cpp

@@ -151,7 +151,7 @@ void MapMaker<FTYPE>::fixMTZ(FPdata& fb, FPdata& fd, FOdata& fo, FPdata& fc)
 template<typename FTYPE>
 template<typename FTYPE>
 void MapMaker<FTYPE>::recalculateFromMTZ(const fs::path& mtzFile,
 void MapMaker<FTYPE>::recalculateFromMTZ(const fs::path& mtzFile,
 		const Structure& structure, bool noBulk, AnisoScalingFlag anisoScaling, float samplingRate,
 		const Structure& structure, bool noBulk, AnisoScalingFlag anisoScaling, float samplingRate,
-		initializer_list<string> foLabels, initializer_list<string> freeLabels)
+		bool electronScattering, initializer_list<string> foLabels, initializer_list<string> freeLabels)
 {
 {
 	if (VERBOSE)
 	if (VERBOSE)
 		cerr << "Recalculating maps from " << mtzFile << endl;
 		cerr << "Recalculating maps from " << mtzFile << endl;
@@ -195,8 +195,13 @@ void MapMaker<FTYPE>::recalculateFromMTZ(const fs::path& mtzFile,
 
 
 	HKL_data<F_phi> fc(hklInfo, mCell);
 	HKL_data<F_phi> fc(hklInfo, mCell);
 
 
-	auto& exptl = structure.getFile().data()["exptl"];
-	if (not exptl.empty() and exptl.front()["method"] == "ELECTRON CRYSTALLOGRAPHY")
+	if (not electronScattering)
+	{
+		auto& exptl = structure.getFile().data()["exptl"];
+		electronScattering = not exptl.empty() and exptl.front()["method"] == "ELECTRON CRYSTALLOGRAPHY";
+	}
+
+	if (electronScattering)
 	{
 	{
 		if (VERBOSE)
 		if (VERBOSE)
 			cerr << "Using electron scattering factors" << endl;
 			cerr << "Using electron scattering factors" << endl;