Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
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
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 4464ef was 9e1d01, checked in by Frederik Heber <heber@…>, 13 years ago |
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Added CopyAtoms structure.
- this creates a copy of a vector of atoms with as much depth as desired by
the user.
- this is a hierarchy of functors that each add additional functionality such
as also re-creating the bonds, ...
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-
Property mode
set to
100644
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File size:
950 bytes
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| 1 | /*
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| 2 | * CopyAtoms_SaturateDanglingBonds.hpp
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| 3 | *
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| 4 | * Created on: Mar 17, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef COPYATOMS_SATURATEDANGLINGBONDS_HPP_
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| 9 | #define COPYATOMS_SATURATEDANGLINGBONDS_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 "Atom/CopyAtoms/CopyAtomsInterface.hpp"
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| 18 |
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| 19 | /** This class extends the implementation of CopyAtoms_withBonds to not only
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| 20 | * copy the atoms and their bonds but also to saturate any dangling ones with
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| 21 | * additional hydrogen atoms.
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| 22 | *
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| 23 | */
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| 24 | template <class BondCopier>
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| 25 | class CopyAtoms_SaturateDanglingBonds : public BondCopier, virtual public CopyAtomsInterface
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| 26 | {
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| 27 | public:
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| 28 | /** Destructor.
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| 29 | *
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| 30 | */
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| 31 | virtual ~CopyAtoms_SaturateDanglingBonds()
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| 32 | {}
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| 33 |
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| 34 | /** Function to saturate any dangling bonds with additional hydrogen.
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| 35 | *
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| 36 | * @param _atoms vector of atoms to copy
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| 37 | */
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| 38 | virtual void operator()(const AtomVector &_atoms);
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| 39 | };
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| 40 |
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| 41 |
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| 42 |
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| 43 | #endif /* COPYATOMS_SATURATEDANGLINGBONDS_HPP_ */
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