Changes in src/molecule_graph.cpp [c743f8:83f176]

File:

• src/molecule_graph.cpp (modified) (4 diffs)

src/molecule_graph.cpp

@@ +1 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
 /*
  * molecule_graph.cpp
@@ -213 +220 @@
 
     // output bonds for debugging (if bond chain list was correctly installed)
-    for_each(atoms.begin(),atoms.end(),mem_fun(&atom::OutputBondOfAtom));
+    ActOnAllAtoms( &atom::OutputBondOfAtom );
   } else
     DoLog(1) && (Log() << Verbose(1) << "AtomCount is " << getAtomCount() << ", thus no bonds, no connections!." << endl);
@@ -631 +638 @@
 {
   DoLog(1) && (Log() << Verbose(1) << "Final graph info for each atom is:" << endl);
-  for_each(atoms.begin(),atoms.end(),mem_fun(&atom::OutputGraphInfo));
+  ActOnAllAtoms( &atom::OutputGraphInfo );
 }
 ;
@@ -738 +745 @@
         OtherAtom = (*Runner)->GetOtherAtom(Walker);
 #ifdef ADDHYDROGEN
-        if (OtherAtom->getType()->Z != 1) {
+        if (OtherAtom->getType()->getAtomicNumber() != 1) {
 #endif
         DoLog(2) && (Log() << Verbose(2) << "Current OtherAtom is: " << OtherAtom->getName() << " for bond " << *(*Runner) << "." << endl);