Changeset 6b937bd for molecuilder/src/config.cpp

Timestamp:

Oct 19, 2009, 1:09:29 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

3b0ba2

Parents:

99bed3

Message:

Huge Refactoring: class atom split up into several inherited classes.

• There are now two parts: classes containing data (called ...Info) and classes containing associated functions:
  • new data classes: ParticleInfo (id and name), AtomInfo (element, position, velocity, force), TrajectoryParticleInfo, GraphNodeInfo (all graph variables), BondedParticleInfo (AdaptiveOrder, MaxOrder, ListOfBonds)
  • new associated function classes: TrajectoryParticle, GraphNode, BondedParticle

• template functions ActOnAllAtoms(), SumPerAtom() were adapted with another template type for the class of the member function
• template functions SetIndexedArrayForEachAtomTo() have their index as ParticleInfo::*index

File:

• molecuilder/src/config.cpp (modified) (4 diffs)

molecuilder/src/config.cpp

@@ -9 +9 @@
 #include "element.hpp"
 #include "helpers.hpp"
+#include "molecule.hpp"
 #include "memoryallocator.hpp"
 #include "molecule.hpp"
@@ -1444 +1445 @@
 bool config::SaveMPQC(const char *filename, molecule *mol) const
 {
-  int ElementNo = 0;
   int AtomNo;
-  atom *Walker = NULL;
-  element *runner = NULL;
   Vector *center = NULL;
   ofstream *output = NULL;
@@ -1475 +1473 @@
   center = mol->DetermineCenterOfAll(output);
   // output of atoms
-  runner = mol->elemente->start;
-  while (runner->next != mol->elemente->end) { // go through every element
-    runner = runner->next;
-    if (mol->ElementsInMolecule[runner->Z]) { // if this element got atoms
-      ElementNo++;
-      AtomNo = 0;
-      Walker = mol->start;
-      while (Walker->next != mol->end) { // go through every atom of this element
-        Walker = Walker->next;
-        if (Walker->type == runner) { // if this atom fits to element
-          AtomNo++;
-          *output << "\t\t" << Walker->type->symbol << " [ " << Walker->x.x[0]-center->x[0] << "\t" << Walker->x.x[1]-center->x[1] << "\t" << Walker->x.x[2]-center->x[2] << " ]" << endl;
-        }
-      }
-    }
-  }
+  AtomNo = 0;
+  mol->ActOnAllAtoms( &atom::OutputMPQCLine, output, center, &AtomNo );
   delete(center);
   *output << "\t}" << endl;
@@ -1524 +1508 @@
   center = mol->DetermineCenterOfAll(output);
   // output of atoms
-  runner = mol->elemente->start;
-  while (runner->next != mol->elemente->end) { // go through every element
-    runner = runner->next;
-    if (mol->ElementsInMolecule[runner->Z]) { // if this element got atoms
-      ElementNo++;
-      AtomNo = 0;
-      Walker = mol->start;
-      while (Walker->next != mol->end) { // go through every atom of this element
-        Walker = Walker->next;
-        if (Walker->type == runner) { // if this atom fits to element
-          AtomNo++;
-          *output << "\t\t" << Walker->type->symbol << " [ " << Walker->x.x[0]-center->x[0] << "\t" << Walker->x.x[1]-center->x[1] << "\t" << Walker->x.x[2]-center->x[2] << " ]" << endl;
-        }
-      }
-    }
-  }
+  AtomNo = 0;
+  mol->ActOnAllAtoms( &atom::OutputMPQCLine, output, center, &AtomNo );
   delete(center);
   *output << "\t}" << endl;