source: src/molecule_pointcloud.cpp@ 9879f6

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Last change on this file since 9879f6 was 9879f6, checked in by Frederik Heber <heber@…>, 16 years ago

Huge Refactoring due to class molecule now being an STL container.

  • molecule::start and molecule::end were dropped. Hence, the usual construct Walker = start while (Walker->next != end) {

Walker = walker->next
...

}
was changed to
for (molecule::iterator iter = begin(); iter != end(); ++iter) {

...

}
and (*iter) used instead of Walker.

  • Two build errors remain (beside some more in folder Actions, Patterns and unittest) in molecule_pointcloud.cpp and molecule.cpp
  • lists.cpp was deleted as specialization of atom* was not needed anymore
  • link, unlink, add, remove, removewithoutcheck all are not needed for atoms anymore, just for bonds (where first, last entries remain in molecule)
  • CreateFatherLookupTable() was put back into class molecule.
  • molecule::InternalPointer is now an iterator
  • class PointCloud: GoToPrevious() and GetTerminalPoint() were dropped as not needed.
  • some new STL functions in class molecule: size(), empty(), erase(), find() and insert()
  • Property mode set to 100644
File size: 1.6 KB
RevLine 
[cee0b57]1/*
2 * molecule_pointcloud.cpp
3 *
4 * Created on: Oct 5, 2009
5 * Author: heber
6 */
7
[f66195]8#include "atom.hpp"
[cee0b57]9#include "config.hpp"
[9879f6]10#include "info.hpp"
[cee0b57]11#include "memoryallocator.hpp"
12#include "molecule.hpp"
13
14/************************************* Functions for class molecule *********************************/
15
[6a7f78c]16/** Returns a name for this point cloud, here the molecule's name.
17 * \return name of point cloud
18 */
19const char * const molecule::GetName() const
20{
21 return name;
22};
[cee0b57]23
24/** Determine center of all atoms.
25 * \param *out output stream for debugging
26 * \return pointer to allocated with central coordinates
27 */
[e138de]28Vector *molecule::GetCenter() const
[cee0b57]29{
[e138de]30 Vector *center = DetermineCenterOfAll();
[cee0b57]31 return center;
32};
33
34
[9879f6]35/** PointCloud implementation of GoPoint
36 * Uses atoms and STL stuff.
[71b20e]37 */
[9879f6]38TesselPoint* molecule::GetPoint() const
[71b20e]39{
[9879f6]40 Info FunctionInfo(__func__);
41 return (*InternalPointer);
[71b20e]42};
43
[9879f6]44/** PointCloud implementation of GoToNext.
45 * Uses atoms and STL stuff.
[cee0b57]46 */
[776b64]47void molecule::GoToNext() const
[cee0b57]48{
[9879f6]49 Info FunctionInfo(__func__);
50 if (InternalPointer != end())
51 InternalPointer++;
[cee0b57]52};
53
[9879f6]54/** PointCloud implementation of GoToFirst.
55 * Uses atoms and STL stuff.
[cee0b57]56 */
[776b64]57void molecule::GoToFirst() const
[cee0b57]58{
[9879f6]59 Info FunctionInfo(__func__);
60 InternalPointer = begin();
[cee0b57]61};
62
[9879f6]63/** PointCloud implementation of IsEmpty.
64 * Uses atoms and STL stuff.
[cee0b57]65 */
[776b64]66bool molecule::IsEmpty() const
[cee0b57]67{
[9879f6]68 Info FunctionInfo(__func__);
69 return (empty());
[cee0b57]70};
71
[9879f6]72/** PointCloud implementation of IsLast.
73 * Uses atoms and STL stuff.
[cee0b57]74 */
[776b64]75bool molecule::IsEnd() const
[cee0b57]76{
[9879f6]77 Info FunctionInfo(__func__);
78 return (InternalPointer == end());
[cee0b57]79};
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