Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
AddingActions_SaveParseParticleParameters
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_ParticleName_to_Atom
Adding_StructOpt_integration_tests
AtomFragments
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
CombiningParticlePotentialParsing
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_BoundInBox_CenterInBox_MoleculeActions
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_PopActions
Fix_QtFragmentList_sorted_selection
Fix_Restrictedkeyset_FragmentMolecule
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fix_fitting_potentials
Fixes
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
FragmentAction_writes_AtomFragments
FragmentMolecule_checks_bonddegrees
GeometryObjects
Gui_Fixes
Gui_displays_atomic_force_velocity
ImplicitCharges
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
MoreRobust_FragmentAutomation
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PdbParser_setsAtomName
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
Rewrite_FitPartialCharges
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
Switchable_LogView
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
TremoloParser_setsAtomName
Ubuntu_1604_changes
stable
Last change
on this file since b380ed was 9e1d01, checked in by Frederik Heber <heber@…>, 13 years ago |
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, ...
|
-
Property mode
set to
100644
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File size:
1004 bytes
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Rev | Line | |
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[9e1d01] | 1 | /*
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| 2 | * CopyAtoms_Simple.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_SIMPLE_HPP_
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| 9 | #define COPYATOMS_SIMPLE_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 <algorithm>
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| 18 | #include <boost/bind.hpp>
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| 19 |
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| 20 | #include "Atom/atom.hpp"
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| 21 | #include "Atom/CopyAtoms/CopyAtomsInterface.hpp"
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| 22 |
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| 23 | /** This is an implementation of CopyAtomsInterface that simply copies each atom.
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| 24 | *
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| 25 | */
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| 26 | class CopyAtoms_Simple : public CopyAtomsInterface
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| 27 | {
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| 28 | public:
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| 29 | /** Destructor.
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| 30 | *
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| 31 | */
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| 32 | virtual ~CopyAtoms_Simple()
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| 33 | {}
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| 34 |
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| 35 | /** This operator simply copies all the atoms in \a CopyAtomsInterface::atoms and
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| 36 | * translates them to the same position.
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| 37 | *
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| 38 | * @param _atoms atoms to copy
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| 39 | */
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| 40 | virtual void operator()(const AtomVector &_atoms)
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| 41 | {
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| 42 | CopyAtomsInterface::operator()(_atoms);
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| 43 |
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| 44 | // copy each atom
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| 45 | std::transform(_atoms.begin(), _atoms.end(), CopiedAtoms.begin(),
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| 46 | boost::bind(&atom::clone, _1) );
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| 47 | }
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| 48 | };
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| 49 |
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| 50 |
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| 51 | #endif /* COPYATOMS_SIMPLE_HPP_ */
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