Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Last change
on this file since 06536b was 339910, checked in by Frederik Heber <heber@…>, 12 years ago |
Fragmentation now operates on a single molecule.
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Property mode
set to
100644
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File size:
1.1 KB
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1 | /*
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2 | * MoleculeLeafClass.hpp
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3 | *
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4 | * Created on: Oct 20, 2011
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef MOLECULELEAFCLASS_HPP_
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9 | #define MOLECULELEAFCLASS_HPP_
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10 |
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11 | #ifdef HAVE_CONFIG_H
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12 | #include <config.h>
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13 | #endif
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14 |
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15 | #include "Fragmentation/fragmentation_helpers.hpp"
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16 | #include "Fragmentation/HydrogenSaturation_enum.hpp"
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17 |
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18 | class atom;
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19 | class AtomMask_t;
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20 | class Graph;
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21 | class ListOfLocalAtoms_t;
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22 | class molecule;
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23 |
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24 |
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25 | /** A leaf for a tree of \a molecule class
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26 | * Wraps molecules in a tree structure
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27 | */
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28 | class MoleculeLeafClass
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29 | {
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30 | public:
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31 | molecule *Leaf; //!< molecule of this leaf
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32 | //MoleculeLeafClass *UpLeaf; //!< Leaf one level up
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33 | //MoleculeLeafClass *DownLeaf; //!< First leaf one level down
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34 | MoleculeLeafClass *previous; //!< Previous leaf on this level
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35 | MoleculeLeafClass *next; //!< Next leaf on this level
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36 |
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37 | //MoleculeLeafClass(MoleculeLeafClass *Up, MoleculeLeafClass *Previous);
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38 | MoleculeLeafClass(MoleculeLeafClass *PreviousLeaf);
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39 | ~MoleculeLeafClass();
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40 |
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41 | bool AddLeaf(molecule *ptr, MoleculeLeafClass *Previous);
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42 | int Count() const;
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43 | };
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44 |
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45 |
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46 | #endif /* MOLECULELEAFCLASS_HPP_ */
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