Changeset 972706

Timestamp:

Oct 7, 2009, 1:18:59 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

70b7aa

Parents:

0cd3b2

Message:

molecule::CountElements() changed to use SetIndexedArrayForEachAtomTo(), molecule::OutputXYZ() fixed

• in molecule::OutputXYZ() AtomCount is used
• molecule::CountElements() now uses SetIndexedArrayForEachAtomTo() to get the number of atoms per element counted

File:

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

molecuilder/src/molecule.cpp

@@ -822 +822 @@
   time_t now;
 
-  now = time((time_t *)NULL);   // Get the system time and put it into 'now' as 'calender time'
-  walker = start;
-  while (walker->next != end) { // go through every atom and count
-    walker = walker->next;
-    AtomNo++;
-  }
   if (out != NULL) {
-    *out << AtomNo << "\n\tCreated by molecuilder on " << ctime(&now);
+    now = time((time_t *)NULL);   // Get the system time and put it into 'now' as 'calender time'
+    *out << AtomCount << "\n\tCreated by molecuilder on " << ctime(&now);
     ActOnAllAtoms( &atom::OutputXYZLine, out );
     return true;
@@ -876 +871 @@
 void molecule::CountElements()
 {
-  int i = 0;
-  for(i=MAX_ELEMENTS;i--;)
+  for(int i=MAX_ELEMENTS;i--;)
     ElementsInMolecule[i] = 0;
   ElementCount = 0;
 
-  atom *walker = start;
-  while (walker->next != end) {
-    walker = walker->next;
-    ElementsInMolecule[walker->type->Z]++;
-    i++;
-  }
-  for(i=MAX_ELEMENTS;i--;)
+  SetIndexedArrayForEachAtomTo ( ElementsInMolecule, &element::Z, &Increment, 1);
+
+  for(int i=MAX_ELEMENTS;i--;)
     ElementCount += (ElementsInMolecule[i] != 0 ? 1 : 0);
 };
-