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
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
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
Last change
on this file since 440ac3 was 2a0eb0, checked in by Frederik Heber <heber@…>, 12 years ago |
FragmentationAction now works on selected atoms, split into molecules.
- i.e. we still call Fragmentation on a specific molecule but
fragmentMolecule() receives a vector of ids to use in its AtomMask. This is
however not yet implemented.
- TESTFIX: added --select-molecules-atoms to all fragmentation calls.
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Property mode
set to
100644
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File size:
624 bytes
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1 | /*
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2 | * AtomMask.hpp
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3 | *
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4 | * Created on: Sep 7, 2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef ATOMMASK_HPP_
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9 | #define ATOMMASK_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 "Fragmentation/Mask.hpp"
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18 | #include "types.hpp"
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19 |
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20 | #include <vector>
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21 |
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22 | /** AtomMask is a filter for a atomic ids. The bit is either true or false.
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23 | *
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24 | */
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25 | struct AtomMask_t : public Mask_t<atomId_t>
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26 | {
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27 | typedef std::vector<atomId_t> atoms_t;
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28 | AtomMask_t(const atoms_t &atoms) {
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29 | for (atoms_t::const_iterator iter = atoms.begin();
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30 | iter != atoms.end(); ++iter)
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31 | setTrue(*iter);
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32 | }
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33 |
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34 | };
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35 |
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36 | #endif /* ATOMMASK_HPP_ */
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