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 a0064e was f9183b, checked in by Frederik Heber <heber@…>, 14 years ago |
BUGFIX: graph info per bond is now output nicely.
|
-
Property mode
set to
100644
|
File size:
1.5 KB
|
Line | |
---|
1 | /*
|
---|
2 | * Project: MoleCuilder
|
---|
3 | * Description: creates and alters molecular systems
|
---|
4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
|
---|
5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
|
---|
6 | */
|
---|
7 |
|
---|
8 | /*
|
---|
9 | * atom_graphnode.cpp
|
---|
10 | *
|
---|
11 | * Created on: Oct 19, 2009
|
---|
12 | * Author: heber
|
---|
13 | */
|
---|
14 |
|
---|
15 | // include config.h
|
---|
16 | #ifdef HAVE_CONFIG_H
|
---|
17 | #include <config.h>
|
---|
18 | #endif
|
---|
19 |
|
---|
20 | #include "Helpers/MemDebug.hpp"
|
---|
21 |
|
---|
22 | #include <iostream>
|
---|
23 |
|
---|
24 | #include "atom_graphnode.hpp"
|
---|
25 | #include "Helpers/Log.hpp"
|
---|
26 | #include "Helpers/Verbose.hpp"
|
---|
27 |
|
---|
28 | /** Constructor of class GraphNode.
|
---|
29 | */
|
---|
30 | GraphNode::GraphNode()
|
---|
31 | {
|
---|
32 | };
|
---|
33 |
|
---|
34 | /** Destructor of class GraphNode.
|
---|
35 | */
|
---|
36 | GraphNode::~GraphNode()
|
---|
37 | {
|
---|
38 | };
|
---|
39 |
|
---|
40 | /** Output graph info of this atom.
|
---|
41 | * \param *out output stream
|
---|
42 | */
|
---|
43 | void GraphNode::OutputGraphInfo() const
|
---|
44 | {
|
---|
45 | DoLog(2) && (Log() << Verbose(2) << "Atom " << getName() << " is " << ((SeparationVertex) ? "a" : "not a") << " separation vertex, components are " << *this);
|
---|
46 | DoLog(3) && (Log() << Verbose(3) << " with Lowpoint " << LowpointNr << " and Graph Nr. " << GraphNr << "." << endl);
|
---|
47 | };
|
---|
48 |
|
---|
49 | /** Output a list of flags, stating whether the bond was visited or not.
|
---|
50 | * Note, we make use of the last entry of the ComponentNr always being -1 if allocated.
|
---|
51 | * \param *out output stream for debugging
|
---|
52 | */
|
---|
53 | void GraphNode::OutputComponentNumber(ostream *out) const
|
---|
54 | {
|
---|
55 | *out << *this;
|
---|
56 | };
|
---|
57 |
|
---|
58 | ostream &operator<<(ostream &out, const GraphNode &a)
|
---|
59 | {
|
---|
60 | if (a.ComponentNr != NULL) {
|
---|
61 | for (int i=0; a.ComponentNr[i] != -1; i++)
|
---|
62 | out << a.ComponentNr[i];
|
---|
63 | }
|
---|
64 | return out;
|
---|
65 | }
|
---|
Note:
See
TracBrowser
for help on using the repository browser.