Changeset 70ff32

Timestamp:

Oct 27, 2009, 11:45:23 AM (15 years ago)

Author:

Frederik Heber <heber@…>

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, 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:

ad37ab

Parents:

b453f9

git-author:

Frederik Heber <heber@…> (10/27/09 09:28:07)

git-committer:

Frederik Heber <heber@…> (10/27/09 11:45:23)

Message:

Begun with ticket #4 (shorten constructors) on class atom and class bond.

• note that in bond we removed two constructor definitions which were unnecessary if standard values were given in the definition not in the declaration.

Signed-off-by: Frederik Heber <heber@…>

Location:

src

Files:

• atom.cpp (modified) (1 diff)
• atom_bondedparticle.cpp (modified) (1 diff)
• bond.cpp (modified) (3 diffs)
• bond.hpp (modified) (1 diff)

src/atom.cpp

@@ -16 +16 @@
 /************************************* Functions for class atom *************************************/
 
+
 /** Constructor of class atom.
  */
-atom::atom()
-{
-  father = this;  // generally, father is itself
-  previous = NULL;
-  next = NULL;
-  sort = &nr;
-
-  // set LCNode::Vector to our Vector
-  node = &x;
+atom::atom() : previous(NULL), next(NULL), father(this), sort(&nr)
+{
+  node = &x;  // TesselPoint::x can only be referenced from here
 };
 
 /** Constructor of class atom.
  */
-atom::atom(atom *pointer)
-{
-  previous = NULL;
-  next = NULL;
-  father = pointer;  // generally, father is itself
-
+atom::atom(atom *pointer) : previous(NULL), next(NULL), father(pointer), sort(&nr)
+{
   type = pointer->type;  // copy element of atom
   x.CopyVector(&pointer->x); // copy coordination
   v.CopyVector(&pointer->v); // copy velocity
   FixedIon = pointer->FixedIon;
-  sort = &nr;
   node = &x;
 };

src/atom_bondedparticle.cpp

@@ -15 +15 @@
 /** Constructor of class BondedParticle.
  */
-BondedParticle::BondedParticle(){};
+BondedParticle::BondedParticle()
+{
+};
 
 /** Destructor of class BondedParticle.

src/bond.cpp

@@ -15 +15 @@
 /** Empty Constructor for class bond.
  */
-bond::bond()
+bond::bond() : leftatom(NULL), rightatom(NULL), previous(NULL), next(NULL), HydrogenBond(0), BondDegree(0), nr(-1), Cyclic(false), Type(Undetermined), Used(white)
 {
-  leftatom = NULL;
-  rightatom = NULL;
-  previous = NULL;
-  next = NULL;
-  nr = -1;
-  HydrogenBond = 0;
-  BondDegree = 0;
-  Used = white;
-  Cyclic = false;
-  Type = Undetermined;
 };
 
@@ -35 +25 @@
  * \param number increasing index
  */
-bond::bond(atom *left, atom *right, int degree=1, int number=0)
+bond::bond(atom *left, atom *right, int degree, int number) : leftatom(left), rightatom(right), previous(NULL), next(NULL), HydrogenBond(0), BondDegree(degree), nr(number), Cyclic(false), Type(Undetermined), Used(white)
 {
-  leftatom = left;
-  rightatom = right;
-  previous = NULL;
-  next = NULL;
-  HydrogenBond = 0;
   if ((left != NULL) && (right != NULL)) {
     if ((left->type != NULL) && (left->type->Z == 1))
@@ -48 +33 @@
       HydrogenBond++;
   }
-  BondDegree = degree;
-  nr = number;
-  Used = white;
-  Cyclic = false;
-};
-
-bond::bond(atom *left, atom *right)
-{
-  leftatom = left;
-  rightatom = right;
-  previous = NULL;
-  next = NULL;
-  HydrogenBond = 0;
-  if ((left != NULL) && (right != NULL)) {
-    if ((left->type != NULL) && (left->type->Z == 1))
-      HydrogenBond++;
-    if ((right->type != NULL) && (right->type->Z == 1))
-      HydrogenBond++;
-  }
-  BondDegree = 1;
-  nr = 0;
-  Used = white;
-  Cyclic = false;
 };
 

src/bond.hpp

@@ -53 +53 @@
 
   bond();
-  bond(atom *left, atom *right);
-  bond(atom *left, atom *right, int degree);
-  bond(atom *left, atom *right, int degree, int number);
+  bond(atom *left, atom *right, int degree=1, int number=0);
   ~bond();