Changeset 5a447f for molecuilder/src/molecules.cpp

Timestamp:

Dec 11, 2008, 3:23:01 PM (17 years ago)

Author:

Christian Neuen <neuen@…>

Children:

313dff

Parents:

735468

Message:

Atom indices are now correctly processed.

File:

• molecuilder/src/molecules.cpp (modified) (3 diffs)

molecuilder/src/molecules.cpp

@@ -1518 +1518 @@
 {
   atom *walker = NULL;
-  int No = 0;
+  int AtomNo = 0, ElementNo;
   time_t now;
+  element *runner = NULL;
 
   now = time((time_t *)NULL);   // Get the system time and put it into 'now' as 'calender time'
@@ -1525 +1526 @@
   while (walker->next != end) { // go through every atom and count
     walker = walker->next;
-    No++;
+    AtomNo++;
   }
   if (out != NULL) {
-    *out << No << "\n\tCreated by molecuilder on " << ctime(&now);
-    walker = start;
-    while (walker->next != end) { // go through every atom of this element
-      walker = walker->next;
-      walker->OutputXYZLine(out);
+    *out << AtomNo << "\n\tCreated by molecuilder on " << ctime(&now);
+    ElementNo = 0;
+    runner = elemente->start;
+    while (runner->next != elemente->end) { // go through every element
+                runner = runner->next;
+      if (ElementsInMolecule[runner->Z]) { // if this element got atoms
+        ElementNo++;
+        walker = start;
+        while (walker->next != end) { // go through every atom of this element
+          walker = walker->next;
+          if (walker->type == runner) { // if this atom fits to element
+            walker->OutputXYZLine(out);
+          }
+        }
+      }
     }
     return true;
@@ -1716 +1727 @@
                         };
                         AddBond(Walker, OtherWalker); //Add the bond between the two atoms with respective indices.
-                        BondCount++; //Increase bond count of molecule
+                        
                 }