Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 37fe17 was 339910, checked in by Frederik Heber <heber@…>, 12 years ago |
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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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| [d3abb1] | 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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| [07a47e] | 16 | #include "Fragmentation/HydrogenSaturation_enum.hpp"
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| [d3abb1] | 17 |
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| 18 | class atom;
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| [f96874] | 19 | class AtomMask_t;
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| [d3abb1] | 20 | class Graph;
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| [6d551c] | 21 | class ListOfLocalAtoms_t;
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| [d3abb1] | 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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