source: src/molecule_pointcloud.cpp@ 6056f1

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Last change on this file since 6056f1 was e138de, checked in by Frederik Heber <heber@…>, 15 years ago

Huge change from ofstream * (const) out --> Log().

  • first shift was done via regular expressions
  • then via error messages from the code
  • note that class atom, class element and class molecule kept in parts their output stream, was they print to file.
  • make check runs fine
  • MISSING: Verbosity is not fixed for everything (i.e. if no endl; is present and next has Verbose(0) ...)

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 1.8 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
16/** Determine center of all atoms.
17 * \param *out output stream for debugging
18 * \return pointer to allocated with central coordinates
19 */
20Vector *molecule::GetCenter() const
21{
22 Vector *center = DetermineCenterOfAll();
23 return center;
24};
25
26/** Return current atom in the list.
27 * \return pointer to atom or NULL if none present
28 */
29TesselPoint *molecule::GetPoint() const
30{
31 if ((InternalPointer != start) && (InternalPointer != end))
32 return InternalPointer;
33 else
34 return NULL;
35};
36
37/** Return pointer to one after last atom in the list.
38 * \return pointer to end marker
39 */
40TesselPoint *molecule::GetTerminalPoint() const
41{
42 return end;
43};
44
45/** Go to next atom.
46 * Stops at last one.
47 */
48void molecule::GoToNext() const
49{
50 if (InternalPointer != end)
51 InternalPointer = InternalPointer->next;
52};
53
54/** Go to previous atom.
55 * Stops at first one.
56 */
57void molecule::GoToPrevious() const
58{
59 if (InternalPointer->previous != start)
60 InternalPointer = InternalPointer->previous;
61};
62
63/** Goes to first atom.
64 */
65void molecule::GoToFirst() const
66{
67 InternalPointer = start->next;
68};
69
70/** Goes to last atom.
71 */
72void molecule::GoToLast() const
73{
74 InternalPointer = end->previous;
75};
76
77/** Checks whether we have any atoms in molecule.
78 * \return true - no atoms, false - not empty
79 */
80bool molecule::IsEmpty() const
81{
82 return (start->next == end);
83};
84
85/** Checks whether we are at the last atom
86 * \return true - current atom is last one, false - is not last one
87 */
88bool molecule::IsEnd() const
89{
90 return (InternalPointer == end);
91};
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