Changeset f444ce for molecuilder

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.

Location:

molecuilder/src

Files:

• atom.cpp (modified) (2 diffs)
• atom.hpp (modified) (1 diff)
• molecule_graph.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

molecuilder/src/atom.hpp

@@ -104 +104 @@
   void OutputGraphInfo(ofstream *out) const;
   void OutputComponentNumber(ofstream *out) const;
+  void InitComponentNr();
   int CountBonds() const;
   int CorrectBondDegree(ofstream *out);

molecuilder/src/molecule_graph.cpp

@@ -388 +388 @@
   ResetAllBondsToUnused();
   ResetAllAtomNumbers();
-  InitComponentNumbers();
+  ActOnAllAtoms( &atom::InitComponentNr );
   BackEdgeStack->ClearStack();
   while (Root != end) { // if there any atoms at all
@@ -781 +781 @@
   } else
       cerr << "Error: Given vertex is NULL!" << endl;
-};
-
-/** Allocates memory for all atom::*ComponentNr in this molecule and sets each entry to -1.
- */
-void molecule::InitComponentNumbers()
-{
-  atom *Walker = start;
-  while(Walker->next != end) {
-    Walker = Walker->next;
-    if (Walker->ComponentNr != NULL)
-      Free(&Walker->ComponentNr);
-    Walker->ComponentNr = Malloc<int>(Walker->ListOfBonds.size()+1, "molecule::InitComponentNumbers: *Walker->ComponentNr");
-    for (int i=Walker->ListOfBonds.size()+1;i--;)
-      Walker->ComponentNr[i] = -1;
-  }
 };