block out code

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@232 a1961a4f-ab94-4bcc-80e8-33b5a54de466

src/AtomShape.cpp

@@ -331,8 +331,8 @@ struct AtomShapeImpl
 	AtomShapeImpl(AtomType symbol, int charge, float uIso, float occupancy, float resHigh, float resLow, bool electronScattering)
 		: mSymbol(symbol), mCharge(charge), mUIso(uIso), mOccupancy(occupancy)
 		, mResHigh(resHigh), mResLow(resLow)
-		, mIntegrator(DensityIntegration::instance(resLow, resHigh))
 		, mElectronScattering(electronScattering)
+		, mIntegrator(DensityIntegration::instance(resLow, resHigh))
 	{
 		auto st = mIntegrator.st();
 		auto sts = mIntegrator.sts();

src/MapMaker.cpp

@@ -195,6 +195,7 @@ void MapMaker<FTYPE>::recalculateFromMTZ(const fs::path& mtzFile,
 
 	HKL_data<F_phi> fc(hklInfo, mCell);
 
+#if 0
 	if (not electronScattering)
 	{
 		auto& exptl = structure.getFile().data()["exptl"];
@@ -238,6 +239,22 @@ void MapMaker<FTYPE>::recalculateFromMTZ(const fs::path& mtzFile,
 					 << "Bulk correction factor: " << sfcb.bulk_scale() << endl;
 		}
 	}
+#else
+	if (noBulk)
+	{
+		clipper::SFcalc_aniso_fft<float> sfc;
+		sfc(fc, atoms);
+	}
+	else
+	{
+		clipper::SFcalc_obs_bulk<float> sfcb;
+		sfcb(fc, fo, atoms);
+		
+		if (VERBOSE)
+			cerr << "Bulk correction volume: " << sfcb.bulk_frac() << endl
+				 << "Bulk correction factor: " << sfcb.bulk_scale() << endl;
+	}
+#endif
 	
 	if (anisoScaling != as_None)
 	{