add checkbox 'color carbons only' to color widget

modules/gfx/pymod/export_entity.cc

@@ -28,6 +28,16 @@ using namespace ost::gfx;
 
 namespace {
 
+void color_by_chain_01(Entity* e)
+{
+  e->ColorByChain();
+}
+
+void color_by_chain_02(Entity* e, const String& selection)
+{
+  e->ColorByChain(selection);
+}
+
 void color_by_01(Entity* e,
                  const String& prop, 
                  const Gradient& gradient,
@@ -308,7 +318,8 @@ void export_Entity()
     .def("PickAtom", &Entity::PickAtom)
     .def("PickBond", &Entity::PickBond)
     .def("ColorByElement",&Entity::ColorByElement)
-    .def("ColorByChain",&Entity::ColorByChain)
+    .def("ColorByChain", color_by_chain_01)
+    .def("ColorByChain", color_by_chain_02)
     .def("CleanColorOps", &Entity::CleanColorOps)
     .def("ReapplyColorOps", &Entity::ReapplyColorOps)
     .def("GetOptions", &Entity::GetOptions)

modules/gfx/src/entity.cc

@@ -792,6 +792,12 @@ void Entity::ColorByChain()
   this->Apply(cop);
 }
 
+void Entity::ColorByChain(const String& selection)
+{
+  ByChainColorOp cop = ByChainColorOp(selection);
+  this->Apply(cop);
+}
+
 void Entity::ColorBy(const mol::EntityView& ev,
                      const String& prop,
                      const Gradient& g, float minv, float maxv)

modules/gfx/src/entity.hh

@@ -177,6 +177,9 @@ public:
   /// \brief color by chain
   void ColorByChain();
 
+  /// \brief color by chain for a specific selection
+  void ColorByChain(const String& selection);
+
   /// \brief get view
   mol::EntityView GetView() const;
 

modules/gui/pymod/scene/color_options_widget.py

@@ -149,9 +149,13 @@ class ByChainWidget(QtGui.QWidget):
     font = text_label.font()
     font.setBold(True)
     
+    conly_label = QtGui.QLabel('carbons only')
+    self.conly_box = QtGui.QCheckBox()
+    
     grid = QtGui.QGridLayout()
     grid.addWidget(text_label,0,0,1,1)
-    grid.addWidget(QtGui.QLabel("No Settings available"), 1, 0, 1, 3)
+    grid.addWidget(self.conly_box, 1,0,1,1)
+    grid.addWidget(conly_label, 1,1,1,3)
     grid.setRowStretch(2,1)
     self.setLayout(grid)
     self.setMinimumSize(250,60)
@@ -162,7 +166,11 @@ class ByChainWidget(QtGui.QWidget):
   def ChangeColor(self, node):
     if isinstance(node, gfx.Entity):
       node.CleanColorOps()
-      node.ColorByChain()
+      if self.conly_box.isChecked():
+        node.ColorByChain('ele=C')
+      else:
+        node.ColorByChain()
+      
      
   def ChangeViewColor(self, entity, view):
     if isinstance(entity, gfx.Entity) and isinstance(view, mol.EntityView):
@@ -184,9 +192,13 @@ class ByEntityWidget(QtGui.QWidget):
     font = text_label.font()
     font.setBold(True)
     
+    conly_label = QtGui.QLabel('carbons only')
+    self.conly_box = QtGui.QCheckBox()
+    
     grid = QtGui.QGridLayout()
     grid.addWidget(text_label,0,0,1,1)
-    grid.addWidget(QtGui.QLabel("No Settings available"), 1, 0, 1, 3)
+    grid.addWidget(self.conly_box, 1,0,1,1)
+    grid.addWidget(conly_label, 1,1,1,3)
     grid.setRowStretch(2,1)
     self.setLayout(grid)
     self.setMinimumSize(250,60)
@@ -205,7 +217,10 @@ class ByEntityWidget(QtGui.QWidget):
       else:
         color=self.gradient_.GetColorAt(float(i) / entity_count)
       node = scene_selection.GetActiveNode(i)
-      node.SetColor(color)
+      if self.conly_box.isChecked():
+        node.SetColor(color, 'ele=C')
+      else:
+        node.SetColor(color)
   
   def ChangeColor(self, node):
     pass

modules/gui/pymod/scene/uniform_color_widget.py

@@ -42,6 +42,8 @@ class UniformColorWidget(QtGui.QWidget):
     font = uniform_label.font()
     font.setBold(True)
     
+    conly_label = QtGui.QLabel('carbons only')
+    self.conly_box = QtGui.QCheckBox()
     
     self.color_select_widget_ = ColorSelectWidget(1,1,QtGui.QColor("White"))
     
@@ -54,6 +56,9 @@ class UniformColorWidget(QtGui.QWidget):
     grid.setColumnStretch(0,1)
     grid.setColumnStretch(2,1)
     
+    grid.addWidget(self.conly_box, 4,0)
+    grid.addWidget(conly_label, 4,1)
+    
     top_layout.addWidget(uniform_label)
     top_layout.addLayout(grid)
     self.setLayout(top_layout)
@@ -87,7 +92,10 @@ class UniformColorWidget(QtGui.QWidget):
     gfx_color = self.color_select_widget_.GetGfxColor()
     if isinstance(node, gfx.Entity) or isinstance(node, gfx.Surface):
         node.CleanColorOps()
-        node.SetColor(gfx_color,"")
+        if self.conly_box.isChecked():
+          node.SetColor(gfx_color,"ele=C")
+        else:
+          node.SetColor(gfx_color,"")
     elif _img_present and isinstance(node, gfx.MapIso):
         node.SetColor(gfx_color)