Changeset 6b937bd for molecuilder/src/bond.cpp

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.cpp (modified) (2 diffs)

molecuilder/src/bond.cpp

@@ -95 +95 @@
  * \return pointer to the other atom in the bond, NULL if no match (indicates something's wrong with the bond) 
  */
-atom * bond::GetOtherAtom(const atom *Atom) const
+atom * bond::GetOtherAtom(const ParticleInfo *Atom) const
 {
   if(leftatom == Atom) 
@@ -118 +118 @@
  * \return true if it is either bond::leftatom or bond::rightatom, false otherwise
  */
-bool bond::Contains(const atom *ptr)
+bool bond::Contains(const ParticleInfo *ptr)
 {
   return ((leftatom == ptr) || (rightatom == ptr));