Changeset f444ce for molecuilder/src/atom.cpp

Timestamp:

Oct 18, 2009, 4:09:26 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

6e250f

Parents:

c9f639

Message:

Shifted molecuke::InitComponentNumbers() to atom::InitComponentNr.

Note that this is still only possible due to ListOfBondsPerAtom() -> atom::ListOfBonds() switch.

File:

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

molecuilder/src/atom.cpp

@@ -292 +292 @@
 };
 
+/** Outputs the current atom::AdaptiveOrder and atom::MaxOrder to \a *file.
+ * \param *file output stream
+ */
+void atom::OutputOrder(ofstream *file)
+{
+  *file << nr << "\t" << (int)AdaptiveOrder << "\t" << (int)MaxOrder << endl;
+  //cout << Verbose(2) << "Storing: " << nr << "\t" << (int)AdaptiveOrder << "\t" << (int)MaxOrder << "." << endl;
+};
+
+/** Initialises the component number array.
+ * Size is set to atom::ListOfBonds.size()+1 (last is th encode end by -1)
+ */
+void atom::InitComponentNr()
+{
+  if (ComponentNr != NULL)
+    Free(&ComponentNr);
+  ComponentNr = Malloc<int>(ListOfBonds.size()+1, "atom::InitComponentNumbers: *ComponentNr");
+  for (int i=ListOfBonds.size()+1;i--;)
+    ComponentNr[i] = -1;
+};
+
 /** Puts a given bond into atom::ListOfBonds.
  * \param *Binder bond to insert
@@ -471 +492 @@
 };
 
-/** Outputs the current atom::AdaptiveOrder and atom::MaxOrder to \a *file.
- * \param *file output stream
- */
-void atom::OutputOrder(ofstream *file)
-{
-  *file << nr << "\t" << (int)AdaptiveOrder << "\t" << (int)MaxOrder << endl;
-  //cout << Verbose(2) << "Storing: " << nr << "\t" << (int)AdaptiveOrder << "\t" << (int)MaxOrder << "." << endl;
-}
-
 /** Returns squared distance to a given vector.
  * \param origin vector to calculate distance to