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 1a6bda was d74077, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Member variable Vector and element of class atom are now private.
- renamed to AtomicPosition
- created interface class VectorInterface with alle functions from class Vector as virtual ones
- implemented in AtomInfo
- everywhere direct access to AtomicPosition has been replaced by get/setPosition() and others
- for element get/setType() have been present already, direct access has been replaced by calling of these.
- class TesselPoint now derives from AtomInfo and ParticleInfo
- tesselation.cpp split up
|
-
Property mode
set to
100644
|
|
File size:
1020 bytes
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| Line | |
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| 1 | /*
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| 2 | * atom_bondedparticleinfo.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_BONDEDPARTICLEINFO_HPP_
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| 9 | #define ATOM_BONDEDPARTICLEINFO_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 <list>
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| 22 |
|
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| 23 | /****************************************** forward declarations *****************************/
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| 24 |
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| 25 | class bond;
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| 26 |
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| 27 | #define BondList list<bond *>
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| 28 |
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| 29 | /********************************************** declarations *******************************/
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| 30 |
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| 31 | class BondedParticleInfo {
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| 32 | public:
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| 33 | unsigned char AdaptiveOrder; //!< current present bond order at site (0 means "not set")
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| 34 | bool MaxOrder; //!< whether this atom as a root in fragmentation still creates more fragments on higher orders or not
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| 35 | BondList ListOfBonds; //!< list of all bonds
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| 36 |
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| 37 | BondedParticleInfo();
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| 38 | virtual ~BondedParticleInfo();
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| 39 |
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| 40 | private:
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| 41 |
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| 42 | };
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| 43 |
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| 44 |
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| 45 | #endif /* ATOM_BONDEDPARTICLEINFO_HPP_ */
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|---|
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