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
Candidate_v1.7.0
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 e32fa6 was 560bbe, checked in by Frederik Heber <heber@…>, 14 years ago |
|
AtomicInfo now also (re)stores ParticleInfo::Nr, molecule has own IdPool.
- molecule now also has an internal IdPool to be able to hand out unique ids,
according to uniqueId policy.
- new functions: molecule::changeAtomNr(), molecule::setAtomName()
- molecule::erase() and ::insert() release and set the id (and the name).
- molecule::setAtomName() uses getNr() with id increased by one.
- AtomicInfo stores and sets ParticleInfo::Nr.
- atom::changeNr() is similar to changeId() only for the molecule.
- molecule::AddAtom() does not set the name anymore, is done by ::insert().
- simplified molecule::doCountAtoms() a lot, no more naming of atoms.
- SPEEDUP: This speeds up the GUI already a lot.
- TESTFIX: changed regression test Tesselation/BigNonConvex due to different
ordering of node ids (due to above), surface is still the same (checked).
|
-
Property mode
set to
100644
|
|
File size:
776 bytes
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| Line | |
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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 |
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| 17 | class atom;
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| 18 | class element;
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| 19 | class molecule;
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| 20 | class Vector;
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| 21 |
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| 22 | /** This is for storing and transfering the information contained within an atom.
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| 23 | * This is needed for Undo/Redo operations of AtomActions.
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| 24 | */
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| 25 | class AtomicInfo {
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| 26 | public:
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| 27 | AtomicInfo();
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| 28 | AtomicInfo(const atom &_atom);
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| 29 | ~AtomicInfo();
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| 30 |
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| 31 | bool setAtom(atom &_atom) const;
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| 32 | atomId_t getId() const;
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| 33 |
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| 34 | AtomicInfo& operator=(const AtomicInfo&);
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| 35 |
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| 36 | private:
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| 37 | Vector Position;
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| 38 | const element * Type;
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| 39 | Vector Velocity;
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| 40 | atomId_t FatherId;
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| 41 | moleculeId_t MolId;
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| 42 | atomId_t Id;
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| 43 | int Nr;
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| 44 | };
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| 45 |
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| 46 |
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| 47 | #endif /* ATOMICINFO_HPP_ */
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