betere stats (geen interpolatie cum.prob. als n <= 100)

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@297 a1961a4f-ab94-4bcc-80e8-33b5a54de466

src/AtomShape.cpp

@@ -386,7 +386,11 @@ struct AtomShapeImpl
 	
 	float integratedRadius(float perc) const
 	{
-		return	mIntegrator.integrateRadius(perc, mOccupancy, mYi, mFst);
+		float result = mIntegrator.integrateRadius(perc, mOccupancy, mYi, mFst);
+		
+		assert(not isnan(result));
+		
+		return result;
 	}
 	
 	float calculatedDensity(float r) const

src/DistanceMap.cpp

@@ -12,6 +12,8 @@
 
 using namespace std;
 
+//#define DEBUG_VOOR_BART
+
 namespace mmcif
 {
 
@@ -140,7 +142,7 @@ DistanceMap::DistanceMap(const Structure& p, const clipper::Spacegroup& spacegro
 						if (minR2 > r2)
 							minR2 = r2;
 
-#if DEBUG_VOOR_BART
+#if defined(DEBUG_VOOR_BART)
 						if (r2 < 3.5 * 3.5 and not rt.equals(clipper::RTop<>::identity(), 0.1))
 							cout << "symmetry contact between "
 								 << atoms[i] << " at " << pi << " and "

src/PDB2CifRemark3.cpp

@@ -1017,7 +1017,7 @@ void Remark3Parser::storeCapture(const char* category, initializer_list<const ch
 		string value = mM[capture].str();
 		ba::trim(value);
 
-		if (iequals(value, "NULL") or iequals(value, "NONE") or iequals(value, "+Inf") or iequals(value, string(value.length(), '*')))
+		if (iequals(value, "NULL") or iequals(value, "NONE") or iequals(value, "Inf") or iequals(value, "+Inf") or iequals(value, string(value.length(), '*')))
 			continue;
 
 		if (VERBOSE >= 3)
@@ -1117,7 +1117,7 @@ void Remark3Parser::storeRefineLsRestr(const char* type, initializer_list<const
 
 		string value = mM[capture].str();
 		ba::trim(value);
-		if (value.empty() or iequals(value, "NULL") or iequals(value, "+Inf") or iequals(value, string(value.length(), '*')))
+		if (value.empty() or iequals(value, "NULL") or iequals(value, "Inf") or iequals(value, "+Inf") or iequals(value, string(value.length(), '*')))
 			continue;
 
 		if (not r)