Changeset 090299 for molecuilder/src/molecules.cpp

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.cpp (modified) (4 diffs)

molecuilder/src/molecules.cpp

@@ -120 +120 @@
         walker->type = pointer->type;   // copy element of atom
         walker->x.CopyVector(&pointer->x); // copy coordination
+    walker->v.CopyVector(&pointer->v); // copy velocity
+    walker->FixedIon = pointer->FixedIon;
     walker->sort = &walker->nr; 
     walker->nr = last_atom++;  // increase number within molecule
@@ -231 +233 @@
       FirstOtherAtom = new atom();    // new atom
       FirstOtherAtom->type = elemente->FindElement(1);  // element is Hydrogen
+      FirstOtherAtom->v.CopyVector(&TopReplacement->v); // copy velocity
+      FirstOtherAtom->FixedIon = TopReplacement->FixedIon;
       if (TopReplacement->type->Z == 1) { // neither rescale nor replace if it's already hydrogen
         FirstOtherAtom->father = TopReplacement;
@@ -288 +292 @@
       FirstOtherAtom->type = elemente->FindElement(1);
       SecondOtherAtom->type = elemente->FindElement(1);
+      FirstOtherAtom->v.CopyVector(&TopReplacement->v); // copy velocity
+      FirstOtherAtom->FixedIon = TopReplacement->FixedIon;
+      SecondOtherAtom->v.CopyVector(&TopReplacement->v); // copy velocity
+      SecondOtherAtom->FixedIon = TopReplacement->FixedIon;
       FirstOtherAtom->father = NULL;  // we are just an added hydrogen with no father
       SecondOtherAtom->father = NULL;  //  we are just an added hydrogen with no father
@@ -340 +348 @@
       SecondOtherAtom->type = elemente->FindElement(1);
       ThirdOtherAtom->type = elemente->FindElement(1);
+      FirstOtherAtom->v.CopyVector(&TopReplacement->v); // copy velocity
+      FirstOtherAtom->FixedIon = TopReplacement->FixedIon;
+      SecondOtherAtom->v.CopyVector(&TopReplacement->v); // copy velocity
+      SecondOtherAtom->FixedIon = TopReplacement->FixedIon;
+      ThirdOtherAtom->v.CopyVector(&TopReplacement->v); // copy velocity
+      ThirdOtherAtom->FixedIon = TopReplacement->FixedIon;
       FirstOtherAtom->father = NULL;  //  we are just an added hydrogen with no father
       SecondOtherAtom->father = NULL;  //  we are just an added hydrogen with no father