Changeset 090299 for molecuilder/src/molecules.hpp

Timestamp:

Apr 23, 2008, 5:33:51 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

76b3dc

Parents:

58ab18

Message:

molecuilder reads and stored ion velocities

Class atom has new variables velocity vector v and integer FixedIon. These are parse during config:load(), and stored via atom:Output() (but only if norm of v is above MYEPSILON), values are copied to son atoms/nodes in AddCopyAtom and AddHydrogenAtom (there: no fancy splitting of the vector as done with the InBondVector)

File:

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

molecuilder/src/molecules.hpp

@@ -345 +345 @@
 class atom {
   public:
-    vector x;    //!< coordinate array of atom, giving position within cell
+    vector x;       //!< coordinate array of atom, giving position within cell
+    vector v;       //!< velocity array of atom
     element *type;  //!< pointing to element
     atom *previous; //!< previous atom in molecule list
@@ -352 +353 @@
     atom *Ancestor; //!< "Father" in Depth-First-Search
     char *Name;                 //!< unique name used during many-body bond-order fragmentation
+    int FixedIon;   //!< config variable that states whether forces act on the ion or not
     int *sort;      //!< sort criteria
     int nr;         //!< continuous, unique number