Changeset 0cd3b2 for molecuilder/src/molecule.cpp

Timestamp:

Oct 7, 2009, 1:16:13 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

972706

Parents:

567b7f

Message:

in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new function atom::OutputTrajectoryXYZ().

File:

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

molecuilder/src/molecule.cpp

@@ -757 +757 @@
           ElementNo[i] = current++;
       }
-      ActOnAllAtoms( &atom::OutputTrajectory, out, ElementNo, AtomNo, step ); // (bool (atom::*)(int *, int *, ofstream *, const char *))
+      ActOnAllAtoms( &atom::OutputTrajectory, out, ElementNo, AtomNo, step );
     }
     return true;
@@ -799 +799 @@
 bool molecule::OutputTrajectoriesXYZ(ofstream *out)
 {
-  atom *walker = NULL;
   int No = 0;
   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;
-    No++;
-  }
   if (out != NULL) {
+    now = time((time_t *)NULL);   // Get the system time and put it into 'now' as 'calender time'
     for (int step=0;step<MDSteps;step++) {
-      *out << No << "\n\tCreated by molecuilder, step " << step << ", on " << ctime(&now);
-      walker = start;
-      while (walker->next != end) { // go through every atom of this element
-        walker = walker->next;
-        *out << walker->type->symbol << "\t" << walker->Trajectory.R.at(step).x[0] << "\t" << walker->Trajectory.R.at(step).x[1] << "\t" << walker->Trajectory.R.at(step).x[2] << endl;
-      }
+      *out << AtomCount << "\n\tCreated by molecuilder, step " << step << ", on " << ctime(&now);
+      ActOnAllAtoms( &atom::OutputTrajectoryXYZ, out, step );
     }
     return true;