Changes in src/Atom/atom_atominfo.hpp [7e51e1:8cc22f]

File:

• src/Atom/atom_atominfo.hpp (modified) (4 diffs)

src/Atom/atom_atominfo.hpp

@@ -56 +56 @@
    * real functions, \sa AppendTrajectoryStep(), by all necessary subclasses.
    */
-  virtual void UpdateSteps()=0;
+  virtual void UpdateStep(const unsigned int _step)=0;
 
   /** Pops the last step in all trajectory vectors.
@@ -64 +64 @@
    * the real functions, \sa removeTrajectoryStep(), by all necessary subclasses.
    */
-  virtual void removeSteps()=0;
+  virtual void removeStep(const unsigned int _step)=0;
 
   /** DEPRECATED: Getter for element indicated by AtomicElement.
@@ -276 +276 @@
 
   // operations for trajectories
+  bool isStepPresent(const unsigned int _step) const;
   void ResizeTrajectory(size_t MaxSteps);
   size_t getTrajectorySize() const;
@@ -297 +298 @@
    * vectors.
    */
-  void AppendTrajectoryStep();
+  void AppendTrajectoryStep(const unsigned int _step);
 
   /** Function used by this and inheriting classes to decrease the trajectory
    * vectors by one.
    */
-  void removeTrajectoryStep();
+  void removeTrajectoryStep(const unsigned int _step);
 
   // make these protected only such that deriving atom class still has full
   // access needed for clone and alike
-  std::vector<Vector> AtomicPosition;       //!< coordinate vector of atom, giving last position within cell
-  std::vector<Vector> AtomicVelocity;       //!< velocity vector of atom, giving last velocity within cell
-  std::vector<Vector> AtomicForce;       //!< Force vector of atom, giving last force within cell
+
+  //!> typedef for a vector of Vectors with inverse sorting to make lower_bound return present or last past step
+  typedef std::map<unsigned int, Vector, std::greater<unsigned int> > VectorTrajectory_t;
+  VectorTrajectory_t AtomicPosition;       //!< coordinate vector of atom, giving last position within cell
+  VectorTrajectory_t AtomicVelocity;       //!< velocity vector of atom, giving last velocity within cell
+  VectorTrajectory_t AtomicForce;       //!< Force vector of atom, giving last force within cell
 
 private: