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 f1ef60a was e138de, checked in by Frederik Heber <heber@…>, 15 years ago |
Huge change from ofstream * (const) out --> Log().
- first shift was done via regular expressions
- then via error messages from the code
- note that class atom, class element and class molecule kept in parts their output stream, was they print to file.
- make check runs fine
- MISSING: Verbosity is not fixed for everything (i.e. if no endl; is present and next has Verbose(0) ...)
Signed-off-by: Frederik Heber <heber@…>
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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_graphnode.cpp
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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 | #include "atom_graphnode.hpp"
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9 | #include "log.hpp"
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10 | #include "verbose.hpp"
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11 |
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12 | /** Constructor of class GraphNode.
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13 | */
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14 | GraphNode::GraphNode()
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15 | {
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16 | };
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17 |
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18 | /** Destructor of class GraphNode.
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19 | */
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20 | GraphNode::~GraphNode()
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21 | {
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22 | };
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23 |
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24 | /** Output graph info of this atom.
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25 | * \param *out output stream
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26 | */
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27 | void GraphNode::OutputGraphInfo() const
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28 | {
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29 | Log() << Verbose(2) << "Atom " << Name << " is " << ((SeparationVertex) ? "a" : "not a") << " separation vertex, components are ";
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30 | OutputComponentNumber();
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31 | Log() << Verbose(0) << " with Lowpoint " << LowpointNr << " and Graph Nr. " << GraphNr << "." << endl;
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32 | };
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33 |
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34 | /** Output a list of flags, stating whether the bond was visited or not.
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35 | * Note, we make use of the last entry of the ComponentNr always being -1 if allocated.
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36 | * \param *out output stream for debugging
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37 | */
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38 | void GraphNode::OutputComponentNumber() const
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39 | {
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40 | if (ComponentNr != NULL) {
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41 | for (int i=0; ComponentNr[i] != -1; i++)
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42 | Log() << Verbose(0) << ComponentNr[i] << " ";
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43 | }
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44 | };
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45 |
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