Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
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| 1 | /*
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| 2 | * BondInfo.hpp
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| 3 | *
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| 4 | * Created on: Apr 5, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef BONDINFO_HPP_
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| 9 | #define BONDINFO_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | #include "types.hpp"
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| 18 | #include "Bond/bond.hpp"
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| 19 |
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| 20 |
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| 21 | /** Structure for containing bond state information.
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| 22 | *
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| 23 | * This is used for re-creating bonds during undo/redo of Action's.
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| 24 | *
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| 25 | */
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| 26 | struct BondInfo {
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| 27 | /** Constructor that takes state information from \a _bond.
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| 28 | *
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| 29 | * @param _bond bond whose state to store
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| 30 | */
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| 31 | BondInfo(const bond::ptr _bond);
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| 32 |
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| 33 | /** Recreates the bond whose state is contained in this BondInfo.
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| 34 | *
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| 35 | * @return true - bond created, false - bond already exists
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| 36 | */
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| 37 | bool RecreateBond() const;
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| 38 |
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| 39 | /** Removes the bond whose state is contained in this BondInfo.
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| 40 | *
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| 41 | */
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| 42 | void RemoveBond() const;
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| 43 |
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| 44 | //!> id of left bond partner
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| 45 | atomId_t leftid;
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| 46 |
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| 47 | //!> id of right bond partner
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| 48 | atomId_t rightid;
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| 49 |
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| 50 | //!> bond degree
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| 51 | size_t degree;
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| 52 | };
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| 53 |
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| 54 |
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| 55 |
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| 56 | #endif /* BONDINFO_HPP_ */
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