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 5f612ee was 5f612ee, checked in by Frederik Heber <heber@…>, 15 years ago |
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Merge branch 'Analysis_PairCorrelation' into StructureRefactoring
Conflicts:
molecuilder/src/Makefile.am
molecuilder/src/World.cpp
molecuilder/src/World.hpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/log.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/periodentafel.cpp
molecuilder/src/tesselation.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/Makefile.am
molecuilder/src/unittests/bondgraphunittest.cpp
molecuilder/src/unittests/gslvectorunittest.cpp
molecuilder/src/unittests/logunittest.cpp
molecuilder/src/unittests/tesselation_boundarytriangleunittest.hpp
molecuilder/src/vector.cpp
molecuilder/tests/Tesselations/defs.in
Conflicts have been many and too numerous to listen here, just the few general cases
- new molecule() replaced by World::getInstance().createMolecule()
- new atom() replaced by World::getInstance().createAtom() where appropriate.
- Some DoLog()s added interfered with changes to the message produced by Log() << Verbose(.) << ...
- DoLog() has been erroneously added to TestRunner.cpp as well, there cout is appropriate
- ...
Additionally, there was a bug in atom::clone(), sort was set to atom::nr of the atom to clone not of the clone itself. This caused a failure of the fragmentation.
This merge has been fully checked from a clean build directory with subsequent configure,make all install and make check.
It configures, compiles and runs all test cases and the test suite without errors.
Signed-off-by: Frederik Heber <heber@…>
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Property mode
set to
100644
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File size:
784 bytes
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| 1 | /*
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| 2 | * atom_particleinfo.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_particleinfo.hpp"
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| 9 | #include "memoryallocator.hpp"
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| 10 |
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| 11 | /** Constructor of ParticleInfo.
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| 12 | */
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| 13 | ParticleInfo::ParticleInfo() : nr(-1), Name(NULL) {};
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| 14 |
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| 15 | ParticleInfo::ParticleInfo(ParticleInfo *pointer) :
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| 16 | nr(pointer->nr),
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| 17 | Name(pointer->Name)
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| 18 | {}
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| 19 |
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| 20 |
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| 21 | /** Destructor of ParticleInfo.
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| 22 | */
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| 23 | ParticleInfo::~ParticleInfo()
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| 24 | {
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| 25 | Free(&Name);
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| 26 | };
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| 27 |
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| 28 | ostream & operator << (ostream &ost, const ParticleInfo &a)
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| 29 | {
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| 30 | if (a.Name == NULL)
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| 31 | ost << "[NULL]";
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| 32 | else
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| 33 | ost << "[" << a.Name << "|" << &a << "]";
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| 34 | return ost;
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| 35 | };
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| 36 |
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| 37 | ostream & ParticleInfo::operator << (ostream &ost) const
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| 38 | {
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| 39 | if (Name == NULL)
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| 40 | ost << "[NULL]";
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| 41 | else
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| 42 | ost << "[" << Name << "|" << this << "]";
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| 43 | return ost;
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| 44 | };
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| 45 |
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