source: molecuilder/src/molecule_pointcloud.cpp@ ef87ee

Last change on this file since ef87ee was cc9225, checked in by Frederik Heber <heber@…>, 16 years ago

Fixes and naming of final Tecplot output file is now molecule name.

  • FIXES to builder.cpp:
    • case 'p' would not dissect the molecule into connected subgraphs
    • if done so, the BondGraph was not yet initialised
    • if done so, we need to check whether BondGraphFileName has been set
    • BondGraphFileName.empty() could not be used as a check, as was set to "" instead of "\n"
    • if (finally) done so, we have to remove the empty molecule that we parsed in
    • ... and then pick the newly added molecule for mol to point at
    • SaveConfig() did not set the merged molecule name correctly.
    • if empty config is given, the empty molecule now receives the ConfigFileName as name
  • FIXES to config.cpp
    • Load() did not set the name of the molecule
  • changes to tesselationhelper.cpp and tesselation.cpp
  • changes to PointCloud and molecule
    • new virtual function PointCloud::GetName() returns "unknown"
    • new function molecule::GetName() returns pointer to name of molecule
    • IsEmpty() and IsEnd() now return true by default
  • all .dat files in the "Tesselations" tests were changed accordingly (i.e. have now the name in the second line)
  • benzene was added as a new test for an absolutely flat molecule. So far, it fails horribly.
  • 13 of 17 tests run fine

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * molecule_pointcloud.cpp
3 *
4 * Created on: Oct 5, 2009
5 * Author: heber
6 */
7
8#include "atom.hpp"
9#include "config.hpp"
10#include "memoryallocator.hpp"
11#include "molecule.hpp"
12
13/************************************* Functions for class molecule *********************************/
14
15/** Returns a name for this point cloud, here the molecule's name.
16 * \return name of point cloud
17 */
18const char * const molecule::GetName() const
19{
20 return name;
21};
22
23/** Determine center of all atoms.
24 * \param *out output stream for debugging
25 * \return pointer to allocated with central coordinates
26 */
27Vector *molecule::GetCenter() const
28{
29 Vector *center = DetermineCenterOfAll();
30 return center;
31};
32
33/** Return current atom in the list.
34 * \return pointer to atom or NULL if none present
35 */
36TesselPoint *molecule::GetPoint() const
37{
38 if ((InternalPointer != start) && (InternalPointer != end))
39 return InternalPointer;
40 else
41 return NULL;
42};
43
44/** Return pointer to one after last atom in the list.
45 * \return pointer to end marker
46 */
47TesselPoint *molecule::GetTerminalPoint() const
48{
49 return end;
50};
51
52/** Go to next atom.
53 * Stops at last one.
54 */
55void molecule::GoToNext() const
56{
57 if (InternalPointer != end)
58 InternalPointer = InternalPointer->next;
59};
60
61/** Go to previous atom.
62 * Stops at first one.
63 */
64void molecule::GoToPrevious() const
65{
66 if (InternalPointer->previous != start)
67 InternalPointer = InternalPointer->previous;
68};
69
70/** Goes to first atom.
71 */
72void molecule::GoToFirst() const
73{
74 InternalPointer = start->next;
75};
76
77/** Goes to last atom.
78 */
79void molecule::GoToLast() const
80{
81 InternalPointer = end->previous;
82};
83
84/** Checks whether we have any atoms in molecule.
85 * \return true - no atoms, false - not empty
86 */
87bool molecule::IsEmpty() const
88{
89 return (start->next == end);
90};
91
92/** Checks whether we are at the last atom
93 * \return true - current atom is last one, false - is not last one
94 */
95bool molecule::IsEnd() const
96{
97 return (InternalPointer == end);
98};
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