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 3139b2 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:
1.4 KB
|
Line | |
---|
1 | /*
|
---|
2 | * atom_graphnodeinfo.hpp
|
---|
3 | *
|
---|
4 | * Created on: Oct 19, 2009
|
---|
5 | * Author: heber
|
---|
6 | */
|
---|
7 |
|
---|
8 | #ifndef ATOM_GRAPHNODEINFO_HPP_
|
---|
9 | #define ATOM_GRAPHNODEINFO_HPP_
|
---|
10 |
|
---|
11 | using namespace std;
|
---|
12 |
|
---|
13 | /*********************************************** includes ***********************************/
|
---|
14 |
|
---|
15 | // include config.h
|
---|
16 | #ifdef HAVE_CONFIG_H
|
---|
17 | #include <config.h>
|
---|
18 | #endif
|
---|
19 |
|
---|
20 | /****************************************** forward declarations *****************************/
|
---|
21 |
|
---|
22 | class atom;
|
---|
23 |
|
---|
24 | /********************************************** declarations *******************************/
|
---|
25 |
|
---|
26 | class GraphNode;
|
---|
27 |
|
---|
28 | class GraphNodeInfo {
|
---|
29 | public:
|
---|
30 |
|
---|
31 | int GraphNr; //!< unique number, given in DepthFirstSearchAnalysis()
|
---|
32 | int *ComponentNr;//!< belongs to this non-separable components, given in DepthFirstSearchAnalysis() (if more than one, then is SeparationVertex)
|
---|
33 | int LowpointNr; //!< needed in DepthFirstSearchAnalysis() to detect non-separable components, is the lowest possible number of an atom to reach via tree edges only followed by at most one back edge.
|
---|
34 | bool SeparationVertex; //!< whether this atom separates off subsets of atoms or not, determined in DepthFirstSearchAnalysis()
|
---|
35 | bool IsCyclic; //!< whether atom belong to as cycle or not, determined in DepthFirstSearchAnalysis()
|
---|
36 | atom *Ancestor; //!< "Father" in Depth-First-Search
|
---|
37 |
|
---|
38 | GraphNodeInfo();
|
---|
39 | virtual ~GraphNodeInfo();
|
---|
40 | private:
|
---|
41 |
|
---|
42 | };
|
---|
43 |
|
---|
44 | #endif /* ATOM_GRAPHNODEINFO_HPP_ */
|
---|
Note:
See
TracBrowser
for help on using the repository browser.