| 1 | /*
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| 2 | * molecule_pointcloud.cpp
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| 3 | *
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| 4 | * Created on: Oct 5, 2009
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #include "atom.hpp"
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| 9 | #include "config.hpp"
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| 10 | #include "memoryallocator.hpp"
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| 11 | #include "molecule.hpp"
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| 12 |
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| 13 | /************************************* Functions for class molecule *********************************/
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| 14 |
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| 15 | /** Returns a name for this point cloud, here the molecule's name.
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| 16 | * \return name of point cloud
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| 17 | */
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| 18 | const char * const molecule::GetName() const
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| 19 | {
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| 20 | return name;
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| 21 | };
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| 22 |
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| 23 | /** Determine center of all atoms.
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| 24 | * \param *out output stream for debugging
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| 25 | * \return pointer to allocated with central coordinates
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| 26 | */
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| 27 | Vector *molecule::GetCenter() const
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| 28 | {
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| 29 | Vector *center = DetermineCenterOfAll();
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| 30 | return center;
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| 31 | };
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| 32 |
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| 33 | /** Return current atom in the list.
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| 34 | * \return pointer to atom or NULL if none present
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| 35 | */
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| 36 | TesselPoint *molecule::GetPoint() const
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| 37 | {
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| 38 | if ((InternalPointer != start) && (InternalPointer != end))
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| 39 | return InternalPointer;
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| 40 | else
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| 41 | return NULL;
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| 42 | };
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| 43 |
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| 44 | /** Return pointer to one after last atom in the list.
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| 45 | * \return pointer to end marker
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| 46 | */
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| 47 | TesselPoint *molecule::GetTerminalPoint() const
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| 48 | {
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| 49 | return end;
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| 50 | };
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| 51 |
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| 52 | /** Return the greatest index of all atoms in the list.
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| 53 | * \return greatest index
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| 54 | */
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| 55 | int molecule::GetMaxId() const
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| 56 | {
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| 57 | return last_atom;
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| 58 | };
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| 59 |
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| 60 | /** Go to next atom.
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| 61 | * Stops at last one.
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| 62 | */
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| 63 | void molecule::GoToNext() const
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| 64 | {
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| 65 | if (InternalPointer != end)
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| 66 | InternalPointer = InternalPointer->next;
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| 67 | };
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| 68 |
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| 69 | /** Go to previous atom.
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| 70 | * Stops at first one.
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| 71 | */
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| 72 | void molecule::GoToPrevious() const
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| 73 | {
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| 74 | if (InternalPointer->previous != start)
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| 75 | InternalPointer = InternalPointer->previous;
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| 76 | };
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| 77 |
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| 78 | /** Goes to first atom.
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| 79 | */
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| 80 | void molecule::GoToFirst() const
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| 81 | {
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| 82 | InternalPointer = start->next;
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| 83 | };
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| 84 |
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| 85 | /** Goes to last atom.
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| 86 | */
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| 87 | void molecule::GoToLast() const
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| 88 | {
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| 89 | InternalPointer = end->previous;
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| 90 | };
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| 91 |
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| 92 | /** Checks whether we have any atoms in molecule.
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| 93 | * \return true - no atoms, false - not empty
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| 94 | */
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| 95 | bool molecule::IsEmpty() const
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| 96 | {
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| 97 | return (start->next == end);
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| 98 | };
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| 99 |
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| 100 | /** Checks whether we are at the last atom
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| 101 | * \return true - current atom is last one, false - is not last one
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| 102 | */
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| 103 | bool molecule::IsEnd() const
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| 104 | {
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| 105 | return (InternalPointer == end);
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| 106 | };
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