Changeset bc3953 for molecuilder/src/molecules.cpp

Timestamp:

Aug 20, 2009, 3:40:49 PM (16 years ago)

Author:

Saskia Metzler <metzler@…>

Children:

2aea0b, 390a2b

Parents:

6c6d84

Message:

Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()

File:

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

molecuilder/src/molecules.cpp

@@ -176 +176 @@
  * Increases molecule::last_atom and gives last number to added atom.
  * \param *pointer allocated and set atom
- * \return true - succeeded, false - atom not found in list
+ * \return pointer to the newly added atom
  */
 atom * molecule::AddCopyAtom(atom *pointer)
@@ -612 +612 @@
   return copy;
 };
+
+
+/**
+ * Copies all atoms of a molecule which are within the defined parallelepiped.
+ *
+ * @param offest for the origin of the parallelepiped
+ * @param three vectors forming the matrix that defines the shape of the parallelpiped
+ */
+molecule* molecule::CopyMoleculeFromSubRegion(Vector offset, double *parallelepiped) {
+  molecule *copy = new molecule(elemente);
+  atom *Walker = start;
+
+  while(Walker->next != end) {
+    Walker = Walker->next;
+    if (Walker->x.IsInParallelepiped(offset, parallelepiped)) {
+      cout << "Adding atom " << *Walker << endl;
+      copy->AddCopyAtom(Walker);
+    }
+  }
+
+  //TODO: copy->BuildInducedSubgraph((ofstream *)&cout, this);
+
+  return copy;
+}
 
 /** Adds a bond to a the molecule specified by two atoms, \a *first and \a *second.