Changeset 090299 for molecuilder/src/config.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/config.cpp (modified) (1 diff)

molecuilder/src/config.cpp

@@ -604 +604 @@
       ParseForParameter(verbose,file, keyword, 0, 2, 1, double_type, &neues->x.x[1], repetition,critical);
       ParseForParameter(verbose,file, keyword, 0, 3, 1, double_type, &neues->x.x[2], repetition,critical);
+      ParseForParameter(verbose,file, keyword, 0, 4, 1, int_type, &neues->FixedIon, repetition,critical);
+      if(!ParseForParameter(verbose,file, keyword, 0, 5, 1, double_type, &neues->v.x[0], repetition,optional))
+        neues->v.x[0] = 0.;
+      if(!ParseForParameter(verbose,file, keyword, 0, 6, 1, double_type, &neues->v.x[1], repetition,optional))
+        neues->v.x[1] = 0.;
+      if(!ParseForParameter(verbose,file, keyword, 0, 7, 1, double_type, &neues->v.x[2], repetition,optional))
+        neues->v.x[2] = 0.;
       neues->type = elementhash[i]; // find element type
       mol->AddAtom(neues);