Changes in src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp [52cd7b:b9b49e]

File:

• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) (2 diffs)

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp

@@ -71 +71 @@
   double minradius = 2.; // TODO: set to maximum bond length value
   LOG(3, "DEBUG: Molecule fits into sphere of radius " << minradius);
-  if (minradius < 1.)
-    minradius = 1.;
+  // check minimum bond radius in molecule
+  double minlength = std::numeric_limits<double>::max(); 
+  for (molecule::const_iterator iter = molref->begin();
+      iter != molref->end(); ++iter) {
+    const BondList &ListOfBonds = (*iter)->getListOfBonds();
+    for (BondList::const_iterator bonditer = ListOfBonds.begin();
+         bonditer != ListOfBonds.end(); ++bonditer) {
+      const double bond_distance = (*bonditer)->GetDistance();
+      minlength = std::min(bond_distance, minlength);
+    }
+  }
+  minradius = std::max( std::max(minradius, minlength), 1.);
 
   QGeometryData geo;
@@ -457 +467 @@
     painter->modelViewMatrix().push();
     painter->modelViewMatrix().translate(m_position);
+    if (m_rotationAngle != 0.0f)
+      painter->modelViewMatrix().rotate(m_rotationAngle, m_rotationVector);
     if ((m_scaleX != 1.0f) || (m_scaleY != 1.0f) || (m_scaleZ != 1.0f))
       painter->modelViewMatrix().scale(m_scaleX, m_scaleY, m_scaleZ);
-    if (m_rotationAngle != 0.0f)
-      painter->modelViewMatrix().rotate(m_rotationAngle, m_rotationVector);
 
     // Draw a box around the mesh, if selected.