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 3839e5 was 5e8e02, checked in by Tillmann Crueger <crueger@…>, 14 years ago |
|
Repaired broken NO_MEMDEBUG build-path
|
-
Property mode
set to
100644
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File size:
1006 bytes
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| Rev | Line | |
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| [6b919f8] | 1 | /*
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| 2 | * atom_particleinfo.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_PARTICLEINFO_HPP_
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| 9 | #define ATOM_PARTICLEINFO_HPP_
|
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| 10 |
|
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| 11 | using namespace std;
|
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| 12 |
|
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| 13 | /*********************************************** includes ***********************************/
|
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| 14 |
|
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| 15 | // include config.h
|
|---|
| 16 | #ifdef HAVE_CONFIG_H
|
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| 17 | #include <config.h>
|
|---|
| 18 | #endif
|
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| 19 |
|
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| [986ed3] | 20 | #include <iosfwd>
|
|---|
| [5e8e02] | 21 | #include <string>
|
|---|
| [6b919f8] | 22 |
|
|---|
| 23 | /****************************************** forward declarations *****************************/
|
|---|
| 24 |
|
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| 25 |
|
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| 26 | /********************************************** declarations *******************************/
|
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| 27 |
|
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| 28 | class ParticleInfo {
|
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| 29 | public:
|
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| 30 | int nr; // index to easierly identify
|
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| 31 |
|
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| 32 | ParticleInfo();
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| [46d958] | 33 | ParticleInfo(ParticleInfo*);
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| [6b919f8] | 34 | ~ParticleInfo();
|
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| 35 |
|
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| [68f03d] | 36 | const std::string& getName() const;
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| 37 | void setName(const std::string&);
|
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| 38 |
|
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| [b453f9] | 39 | ostream & operator << (ostream &ost) const;
|
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| [6b919f8] | 40 |
|
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| 41 | private:
|
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| [68f03d] | 42 | std::string name; // some name to reference to on output
|
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| [6b919f8] | 43 | };
|
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| 44 |
|
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| 45 | ostream & operator << (ostream &ost, const ParticleInfo &a);
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| 46 |
|
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| 47 | #endif /* ATOM_PARTICLEINFO_HPP_ */
|
|---|
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