Changes in src/molecule.hpp [5be798:e39e7a]

File:

• src/molecule.hpp (modified) (4 diffs)

src/molecule.hpp

@@ -22 +22 @@
 
 #include <string>
+
+#include <boost/bimap/bimap.hpp>
+#include <boost/bimap/unordered_set_of.hpp>
+#include <boost/bimap/multiset_of.hpp>
+#include <boost/optional.hpp>
+#include <boost/shared_ptr.hpp>
 
 #include "AtomIdSet.hpp"
@@ -115 +121 @@
     MoleculeNameChanged,
     IndexChanged,
+    BoundingBoxChanged,
     AboutToBeRemoved,
     NotificationType_MAX
@@ -238 +245 @@
   bool changeAtomNr(int oldNr, int newNr, atom* target=0);
 
+  friend bool atom::changeId(atomId_t newId);
+  /**
+   * used when changing an ParticleInfo::Id.
+   * Note that this number is global (and the molecule uses it to know which atoms belong to it)
+   *
+   * @param oldId old Id
+   * @param newId new Id to set
+   * @return indicates wether the change could be done or not.
+   */
+  bool changeAtomId(int oldId, int newId);
+
   /** Updates the internal lookup fro local to global indices.
    *
@@ -260 +278 @@
 
 public:
+
+  /** Structure for the required information on the bounding box.
+   *
+   */
+  struct BoundingBoxInfo {
+    //!> position of center
+    Vector position;
+    //!> radius of sphere
+    double radius;
+
+    /** Equivalence operator for bounding box.
+     *
+     * \return true - both bounding boxes have same position and radius
+     */
+    bool operator==(const BoundingBoxInfo &_other) const
+    {  return (radius == _other.radius) && (position == _other.position); }
+
+    /** Inequivalence operator for bounding box.
+     *
+     * \return true - bounding boxes have either different positions or different radii or both
+     */
+    bool operator!=(const BoundingBoxInfo &_other) const
+    { return !(*this == _other); }
+  };
+
+private:
+
+  /** Returns the current bounding box.
+   *
+   * \return Shape with center and extension of box
+   */
+  BoundingBoxInfo updateBoundingBox() const;
+
+  // stuff for keeping bounding box up-to-date efficiently
+
+  //!> Cacheable for the bounding box, ptr such that
+  boost::shared_ptr< Cacheable<BoundingBoxInfo> > BoundingBox;
+  /** Bimap storing atomic ids and the component per axis.
+   *
+   * We need a bimap in order to have the components sorted and be able to
+   * access max and min values in linear time and also access the ids in
+   * constant time in order to update the map, when atoms move, are inserted,
+   * or removed.
+   */
+  typedef boost::bimaps::bimap<
+          boost::bimaps::unordered_set_of< atomId_t >,
+          boost::bimaps::multiset_of< double, std::greater<double> >
+      > AtomDistanceMap_t;
+  std::vector<AtomDistanceMap_t> BoundingBoxSweepingAxis;
+
+public:
+
+  /** Returns the current bounding box of this molecule.
+   *
+   * \return bounding box info with center and radius
+   */
+  BoundingBoxInfo getBoundingBox() const;
 
   /** Function to create a bounding spherical shape for the currently associated atoms.