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 ba9f5b was ead4e6, checked in by Tillmann Crueger <crueger@…>, 15 years ago |
Made the periodentafel use STL-containers instead of custom llists
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-
Property mode
set to
100644
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File size:
1.0 KB
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1 | /*
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2 | * atom_atominfo.hpp
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3 | *
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4 | * Created on: Oct 19, 2009
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef ATOM_ATOMINFO_HPP_
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9 | #define ATOM_ATOMINFO_HPP_
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10 |
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11 |
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12 | using namespace std;
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13 |
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14 | /*********************************************** includes ***********************************/
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15 |
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16 | // include config.h
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17 | #ifdef HAVE_CONFIG_H
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18 | #include <config.h>
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19 | #endif
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20 |
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21 | #include "vector.hpp"
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22 |
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23 | /****************************************** forward declarations *****************************/
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24 |
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25 | class element;
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26 |
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27 | /********************************************** declarations *******************************/
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28 |
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29 | class AtomInfo {
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30 | public:
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31 | Vector x; //!< coordinate vector of atom, giving last position within cell
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32 | Vector v; //!< velocity vector of atom, giving last velocity within cell
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33 | Vector F; //!< Force vector of atom, giving last force within cell
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34 | const element *type; //!< pointing to element
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35 |
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36 | AtomInfo();
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37 | ~AtomInfo();
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38 |
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39 | const element *getType();
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40 | void setType(const element *);
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41 | void setType(int);
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42 |
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43 | private:
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44 | };
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45 |
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46 | #endif /* ATOM_ATOMINFO_HPP_ */
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