Changeset 97b825 for src/bond.cpp
- Timestamp:
- Aug 7, 2010, 2:44:24 PM (15 years ago)
- Branches:
- 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, Candidate_v1.7.0, 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
- Children:
- 458447
- Parents:
- 5b4605
- File:
-
- 1 edited
-
src/bond.cpp (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
-
src/bond.cpp
r5b4605 r97b825 19 19 /** Empty Constructor for class bond. 20 20 */ 21 bond::bond() 22 : leftatom(NULL), rightatom(NULL), previous(NULL), next(NULL), HydrogenBond(0), 23 BondDegree(0), nr(-1), Cyclic(false), Type(Undetermined), Used(white) 24 { 25 }; 21 bond::bond() : 22 leftatom(NULL), 23 rightatom(NULL), 24 previous(NULL), 25 next(NULL), 26 HydrogenBond(0), 27 BondDegree(0), 28 nr(-1), 29 Cyclic(false), 30 Type(Undetermined), 31 Used(white) 32 {}; 26 33 27 34 /** Constructor for class bond, taking right and left bond partner … … 31 38 * \param number increasing index 32 39 */ 33 bond::bond(atom *left, atom *right, const int degree, const int number) 34 : leftatom(left), rightatom(right), previous(NULL), next(NULL), HydrogenBond(0), 35 BondDegree(degree), nr(number), Cyclic(false), Type(Undetermined), Used(white) 40 bond::bond(atom *left, atom *right, const int degree, const int number) : 41 leftatom(left), 42 rightatom(right), 43 previous(NULL), 44 next(NULL), 45 HydrogenBond(0), 46 BondDegree(degree), 47 nr(number), 48 Cyclic(false), 49 Type(Undetermined), 50 Used(white) 36 51 { 37 52 if ((left != NULL) && (right != NULL)) {
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