met selectie outliers/etc

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@460 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/Structure.h

@@ -276,6 +276,7 @@ class Monomer : public Residue
 
 
 	static bool areBonded(const Monomer& a, const Monomer& b, float errorMargin = 0.5f);
 	static bool areBonded(const Monomer& a, const Monomer& b, float errorMargin = 0.5f);
 	static bool isCis(const Monomer& a, const Monomer& b);
 	static bool isCis(const Monomer& a, const Monomer& b);
+	static float omega(const Monomer& a, const Monomer& b);
 
 
     // for LEU and VAL
     // for LEU and VAL
     float chiralVolume() const;
     float chiralVolume() const;

src/Structure.cpp

@@ -1077,24 +1077,28 @@ bool Monomer::areBonded(const Monomer& a, const Monomer& b, float errorMargin)
 	return result;
 	return result;
 }
 }
 
 
-bool Monomer::isCis(const mmcif::Monomer& a, const mmcif::Monomer& b)
+float Monomer::omega(const mmcif::Monomer& a, const mmcif::Monomer& b)
 {
 {
-	bool result = false;
+	float result = 360;
 	
 	
 	try
 	try
 	{
 	{
-		double omega = DihedralAngle(
+		result = DihedralAngle(
 			a.atomByID("CA").location(),
 			a.atomByID("CA").location(),
 			a.atomByID("C").location(),
 			a.atomByID("C").location(),
 			b.atomByID("N").location(),
 			b.atomByID("N").location(),
 			b.atomByID("CA").location());
 			b.atomByID("CA").location());
-		result = abs(omega) <= 30.0;
 	}
 	}
 	catch (...) {}
 	catch (...) {}
 
 
 	return result;
 	return result;
 }
 }
 
 
+bool Monomer::isCis(const mmcif::Monomer& a, const mmcif::Monomer& b)
+{
+	return omega(a, b) < 30.0f;
+}
+
 // --------------------------------------------------------------------
 // --------------------------------------------------------------------
 // polymer
 // polymer
 //
 //