Changeset 090299 for molecuilder/src/atom.cpp

Timestamp:

Apr 23, 2008, 5:33:51 PM (18 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/atom.cpp (modified) (2 diffs)

molecuilder/src/atom.cpp

@@ -20 +20 @@
   type = NULL;
   sort = NULL;
+  FixedIon = 0;
   nr = -1;
   GraphNr = -1;
@@ -59 +60 @@
   if (out != NULL) {
     *out << "Ion_Type" << ElementNo << "_" << AtomNo << "\t"  << fixed << setprecision(9) << showpoint;
-    *out << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2] << "\t";
-    *out << "\t" << "0\t# Number in molecule " << nr << endl;
+    *out << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2];
+    *out << "\t" << FixedIon;
+    if (v.Norm() > MYEPSILON)
+      *out << "\t" << scientific << setprecision(6) << v.x[0] << "\t" << v.x[1] << "\t" << v.x[2] << "\t";
+    *out << " # Number in molecule " << nr << endl;
     return true;
   } else