Layer system

avogadro/core/CMakeLists.txt

@@ -33,6 +33,7 @@ set(HEADERS
   gaussianset.h
   gaussiansettools.h
   graph.h
+  layer.h
   matrix.h
   mesh.h
   molecule.h
@@ -66,6 +67,7 @@ set(SOURCES
   gaussianset.cpp
   gaussiansettools.cpp
   graph.cpp
+  layer.cpp
   mesh.cpp
   mdlvalence_p.h
   molecule.cpp

avogadro/core/connectedgroup.cpp

@@ -25,6 +25,21 @@ ConnectedGroup::ConnectedGroup(size_t n) : m_groupToNode(n)
   resetToSize(n);
 }
 
+void ConnectedGroup::resizeGroups(size_t n)
+{
+  m_groupToNode.resize(n, std::set<size_t>());
+}
+
+void ConnectedGroup::addGroup(size_t group)
+{
+  for (auto& nodeGroup : m_nodeToGroup) {
+    if (nodeGroup.second >= group) {
+      ++nodeGroup.second;
+    }
+  }
+  m_groupToNode.insert(m_groupToNode.begin() + group, std::set<size_t>());
+}
+
 ConnectedGroup::~ConnectedGroup() {}
 
 void ConnectedGroup::addNode(size_t index)
@@ -37,6 +52,23 @@ void ConnectedGroup::addNode(size_t index)
   }
 }
 
+void ConnectedGroup::addNode(size_t node, size_t group)
+{
+  assert(group < m_groupToNode.size());
+  auto it = m_nodeToGroup.find(node);
+  // if node already exists, remove it
+  if (it == m_nodeToGroup.end()) {
+    m_nodeToGroup[node] = group;
+    m_groupToNode[group].insert(node);
+  } else {
+    auto old_group = m_nodeToGroup[node];
+    m_nodeToGroup[node] = group;
+
+    m_groupToNode[old_group].erase(node);
+    m_groupToNode[group].insert(node);
+  }
+}
+
 void ConnectedGroup::addNodes(size_t n)
 {
   size_t offset = m_nodeToGroup.size();
@@ -45,6 +77,14 @@ void ConnectedGroup::addNodes(size_t n)
   }
 }
 
+void ConnectedGroup::addNodes(size_t n, size_t group)
+{
+  size_t offset = m_nodeToGroup.size();
+  for (size_t i = 0; i < n; ++i) {
+    addNode(i + offset, group);
+  }
+}
+
 void ConnectedGroup::addConnection(size_t a, size_t b)
 {
   assert(m_nodeToGroup.find(a) != m_nodeToGroup.end());
@@ -64,10 +104,13 @@ void ConnectedGroup::addConnection(size_t a, size_t b)
 
 void ConnectedGroup::removeNode(size_t index)
 {
-  assert(m_nodeToGroup.find(index) != m_nodeToGroup.end());
-  removeConnection(index);
-  size_t group = m_nodeToGroup[index];
-  m_nodeToGroup.erase(group);
+  auto it = m_nodeToGroup.find(index);
+  if (it != m_nodeToGroup.end()) {
+    size_t group = it->second;
+    m_nodeToGroup.erase(it);
+    m_groupToNode[group].erase(index);
+    checkRemove(m_groupToNode);
+  }
 }
 
 void ConnectedGroup::removeConnections()
@@ -106,6 +149,24 @@ void ConnectedGroup::removeConnection(size_t a, size_t b,
   checkRemove(m_groupToNode);
 }
 
+void ConnectedGroup::removeGroup(size_t group)
+{
+  assert(group < m_nodeToGroup.size());
+  auto it = m_nodeToGroup.begin();
+  while (it != m_nodeToGroup.end()) {
+    if (it->second > group) {
+      --it->second;
+      ++it;
+    } else if (it->second == group) {
+      it = m_nodeToGroup.erase(it);
+    } else {
+      ++it;
+    }
+  }
+
+  m_groupToNode.erase(m_groupToNode.begin() + group);
+}
+
 void ConnectedGroup::clear()
 {
   m_nodeToGroup.clear();
@@ -142,10 +203,20 @@ size_t ConnectedGroup::groupCount() const
   return m_groupToNode.size();
 }
 
+size_t ConnectedGroup::nodesCount() const
+{
+  return m_nodeToGroup.size();
+}
+
 size_t ConnectedGroup::getGroupSize(size_t node) const
 {
   return m_groupToNode.at(m_nodeToGroup.at(node)).size();
 }
 
+bool ConnectedGroup::hasAtom(size_t atom) const
+{
+  return m_nodeToGroup.find(atom) != m_nodeToGroup.end();
+}
+
 } // namespace Core
 } // namespace Avogadro

avogadro/core/connectedgroup.h

@@ -35,9 +35,11 @@ class AVOGADROCORE_EXPORT ConnectedGroup
 
   /** check if @p index is already in a group otherwise create one for it */
   void addNode(size_t index);
+  void addNode(size_t node, size_t group);
 
   /** create @p n groups with 1 node each */
   void addNodes(size_t n);
+  void addNodes(size_t n, size_t group);
 
   /** node @p a and @p b will be in the same group */
   void addConnection(size_t a, size_t b);
@@ -55,6 +57,10 @@ class AVOGADROCORE_EXPORT ConnectedGroup
    * they don't */
   void removeConnection(size_t a, size_t b, const std::set<size_t>& neighbors);
 
+  void removeGroup(size_t group);
+
+  void addGroup(size_t group);
+
   /** Removes everything. */
   void clear();
 
@@ -72,6 +78,10 @@ class AVOGADROCORE_EXPORT ConnectedGroup
 
   /** @return the total groups existing */
   size_t groupCount() const;
+  size_t nodesCount() const;
+
+  void resizeGroups(size_t n);
+  bool hasAtom(size_t atom) const;
 
 private:
   std::map<size_t, size_t> m_nodeToGroup;

avogadro/core/layer.cpp

@@ -0,0 +1,120 @@
+/******************************************************************************
+  This source file is part of the Avogadro project.
+  This source code is released under the 3-Clause BSD License, (see "LICENSE").
+******************************************************************************/
+
+#include "layer.h"
+#include <cassert>
+
+namespace Avogadro {
+namespace Core {
+
+using std::swap;
+
+Layer::Layer() : m_activeLayer(0), m_maxLayer(0) {}
+
+void Layer::addAtom()
+{
+  addAtom(m_activeLayer, m_atomAndLayers.size());
+}
+
+void Layer::addAtom(size_t layer)
+{
+  addAtom(layer, m_atomAndLayers.size());
+}
+
+void Layer::addAtom(size_t layer, Index atom)
+{
+  assert(layer <= m_maxLayer);
+  if (atom == m_atomAndLayers.size()) {
+    m_atomAndLayers.push_back(layer);
+  } else if (atom > m_atomAndLayers.size()) {
+    m_atomAndLayers.resize(layer + 1, MaxIndex);
+    m_atomAndLayers[atom] = layer;
+  } else {
+    m_atomAndLayers[atom] = layer;
+  }
+}
+
+void Layer::addAtomToActiveLayer(Index atom)
+{
+  addAtom(m_activeLayer, atom);
+}
+
+void Layer::setActiveLayer(size_t layer)
+{
+  assert(layer != MaxIndex);
+  m_activeLayer = layer;
+}
+
+void Layer::removeAtom(Index atom)
+{
+  m_atomAndLayers.swapAndPop(atom);
+}
+
+void Layer::addLayer()
+{
+  ++m_maxLayer;
+}
+
+void Layer::addLayer(size_t layer)
+{
+  assert(layer <= m_maxLayer + 1);
+  for (auto& atomLayer : m_atomAndLayers) {
+    if (atomLayer >= layer) {
+      ++atomLayer;
+    }
+  }
+  ++m_maxLayer;
+}
+
+size_t Layer::getLayerID(Index atom) const
+{
+  if (atom >= m_atomAndLayers.size()) {
+    return MaxIndex;
+  } else {
+    return m_atomAndLayers[atom];
+  }
+}
+
+void Layer::clear()
+{
+  m_atomAndLayers.clear();
+  m_activeLayer = m_maxLayer = 0;
+}
+
+size_t Layer::activeLayer() const
+{
+  return m_activeLayer;
+}
+
+size_t Layer::maxLayer() const
+{
+  return m_maxLayer;
+}
+
+void Layer::removeLayer(size_t layer)
+{
+  assert(layer <= m_maxLayer);
+  if (m_maxLayer >= 1) {
+    for (auto it = m_atomAndLayers.begin(); it != m_atomAndLayers.end();) {
+      if (*it == layer) {
+        it = m_atomAndLayers.erase(it);
+      } else {
+        if (*it > layer) {
+          --(*it);
+        }
+        ++it;
+      }
+    }
+    --m_maxLayer;
+  }
+}
+
+void Layer::swapLayer(Index a, Index b)
+{
+  swap(m_atomAndLayers[a], m_atomAndLayers[b]);
+}
+
+} // namespace Core
+} // namespace Avogadro

avogadro/core/layer.h

@@ -0,0 +1,48 @@
+/******************************************************************************
+  This source file is part of the Avogadro project.
+  This source code is released under the 3-Clause BSD License, (see "LICENSE").
+******************************************************************************/
+
+#ifndef AVOGADRO_CORE_LAYER_H
+#define AVOGADRO_CORE_LAYER_H
+
+#include "avogadrocore.h"
+
+#include <avogadro/core/array.h>
+#include <avogadro/core/connectedgroup.h>
+
+namespace Avogadro {
+namespace Core {
+
+class AVOGADROCORE_EXPORT Layer
+{
+public:
+  Layer();
+
+  void addAtom();
+  void addAtom(size_t layer);
+  void addAtom(size_t layer, Index atom);
+  void addAtomToActiveLayer(Index atom);
+  void removeAtom(Index atom);
+  void removeLayer(size_t layer);
+
+  size_t getLayerID(Index atom) const;
+  size_t activeLayer() const;
+  size_t maxLayer() const;
+
+  void clear();
+  void addLayer();
+  void addLayer(size_t layer);
+  void setActiveLayer(size_t layer);
+  void swapLayer(Index a, Index b);
+
+private:
+  Core::Array<size_t> m_atomAndLayers;
+  size_t m_activeLayer;
+  size_t m_maxLayer;
+};
+
+} // namespace Core
+} // namespace Avogadro
+
+#endif

avogadro/core/molecule.cpp

@@ -283,7 +283,7 @@ Molecule::AtomType Molecule::addAtom(unsigned char number, Vector3 position3d)
   if (m_positions3d.size() == atomCount()) {
     m_positions3d.push_back(position3d);
   }
-  return addAtom(number);
+  return Molecule::addAtom(number);
 }
 
 void Molecule::swapBond(Index a, Index b)

avogadro/qtgui/CMakeLists.txt

@@ -44,6 +44,8 @@ set(HEADERS
   interfacescript.h
   interfacewidget.h
   jsonwidget.h
+  layermodel.h
+  layermanager.h
   meshgenerator.h
   molecule.h
   moleculemodel.h
@@ -77,6 +79,8 @@ set(SOURCES
   interfacescript.cpp
   interfacewidget.cpp
   jsonwidget.cpp
+  layermodel.cpp
+  layermanager.cpp
   meshgenerator.cpp
   molecule.cpp
   moleculemodel.cpp