Changeset 6b937bd for molecuilder/src/bond.hpp

Timestamp:

Oct 19, 2009, 1:09:29 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

3b0ba2

Parents:

99bed3

Message:

Huge Refactoring: class atom split up into several inherited classes.

• There are now two parts: classes containing data (called ...Info) and classes containing associated functions:
  • new data classes: ParticleInfo (id and name), AtomInfo (element, position, velocity, force), TrajectoryParticleInfo, GraphNodeInfo (all graph variables), BondedParticleInfo (AdaptiveOrder, MaxOrder, ListOfBonds)
  • new associated function classes: TrajectoryParticle, GraphNode, BondedParticle

• template functions ActOnAllAtoms(), SumPerAtom() were adapted with another template type for the class of the member function
• template functions SetIndexedArrayForEachAtomTo() have their index as ParticleInfo::*index

File:

• molecuilder/src/bond.hpp (modified) (2 diffs)

molecuilder/src/bond.hpp

@@ -21 +21 @@
 
 class atom;
+class ParticleInfo;
 
 /********************************************** declarations *******************************/
@@ -43 +44 @@
     enum EdgeType Type;//!< whether this is a tree or back edge
 
-  atom * GetOtherAtom(const atom *Atom) const;
+  atom * GetOtherAtom(const ParticleInfo *Atom) const;
 
   bool MarkUsed(enum Shading color);
   enum Shading IsUsed();
   void ResetUsed();
-  bool Contains(const atom *ptr);
+  bool Contains(const ParticleInfo *ptr);
   bool Contains(const int nr);