Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
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| 1 | /*
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| 2 | * AtomicInfo.hpp
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| 3 | *
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| 4 | * Created on: Aug 10, 2010
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOMICINFO_HPP_
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| 9 | #define ATOMICINFO_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include "LinearAlgebra/Vector.hpp"
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| 17 | #include "types.hpp"
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| 18 |
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| 19 | #include <vector>
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| 20 |
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| 21 | #include "Bond/BondInfo.hpp"
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| 22 |
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| 23 | class atom;
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| 24 | class element;
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| 25 | class molecule;
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| 26 |
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| 27 | /** This is for storing and transfering the information contained within an atom.
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| 28 | * This is needed for Undo/Redo operations of AtomActions.
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| 29 | */
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| 30 | class AtomicInfo {
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| 31 | public:
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| 32 | AtomicInfo();
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| 33 | AtomicInfo(const atom &_atom);
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| 34 | AtomicInfo(const AtomicInfo &_atominfo);
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| 35 | ~AtomicInfo();
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| 36 |
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| 37 | bool setAtom(atom &_atom) const;
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| 38 | atomId_t getId() const;
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| 39 |
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| 40 | AtomicInfo& operator=(const AtomicInfo&);
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| 41 |
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| 42 | private:
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| 43 | Vector Position;
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| 44 | const element * Type;
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| 45 | double charge;
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| 46 | Vector Velocity;
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| 47 | Vector Force;
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| 48 | atomId_t FatherId;
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| 49 | moleculeId_t MolId;
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| 50 | atomId_t Id;
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| 51 | int Nr;
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| 52 | std::vector<BondInfo> bonds;
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| 53 | };
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| 54 |
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| 55 |
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| 56 | #endif /* ATOMICINFO_HPP_ */
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