Changeset b453f9 for src/atom.cpp

Timestamp:

Oct 27, 2009, 8:54:44 AM (16 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, 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:

70ff32

Parents:

831a14

Message:

Begun with ticket #38 (make const what is const).

• basically all changes to member function that now state that they do not change member attributes.
• in molecule_template.hpp all member functions are declared const, as we only need start and end from molecule and these are never changed (lots of overloaded templates removed thereby).
• Vector::Distance...() and ...DistanceSquared() are const now too

File:

• src/atom.cpp (modified) (12 diffs)

src/atom.cpp

@@ -43 +43 @@
   sort = &nr;
   node = &x;
-}
+};
 
 
@@ -83 +83 @@
  * \param **res return value (only set if atom::father is equal to \a *ptr)
  */
-void atom::EqualsFather ( atom *ptr, atom **res )
+void atom::EqualsFather ( const atom *ptr, const atom **res ) const
 {
   if ( ptr == father )
@@ -94 +94 @@
  * \return true - is inside, false - is not
  */
-bool atom::IsInParallelepiped(Vector offset, double *parallelepiped)
+bool atom::IsInParallelepiped(const Vector offset, const double *parallelepiped) const
 {
   return (node->IsInParallelepiped(offset, parallelepiped));
@@ -110 +110 @@
 };
 
-/** Output of a single atom.
+/** Output of a single atom with given numbering.
  * \param ElementNo cardinal number of the element
  * \param AtomNo cardinal number among these atoms of the same element
@@ -117 +117 @@
   * \return true - \a *out present, false - \a *out is NULL
  */
-bool atom::Output(ofstream *out, int ElementNo, int AtomNo, const char *comment) const
+bool atom::OutputIndexed(ofstream *out, const int ElementNo, const int AtomNo, const char *comment) const
 {
   if (out != NULL) {
@@ -133 +133 @@
     return false;
 };
-bool atom::Output(ofstream *out, int *ElementNo, int *AtomNo, const char *comment)
+
+/** Output of a single atom with numbering from array according to atom::type.
+ * \param *ElementNo cardinal number of the element
+ * \param *AtomNo cardinal number among these atoms of the same element
+ * \param *out stream to output to
+ * \param *comment commentary after '#' sign
+  * \return true - \a *out present, false - \a *out is NULL
+ */
+bool atom::OutputArrayIndexed(ofstream *out, const int *ElementNo, int *AtomNo, const char *comment) const
 {
   AtomNo[type->Z]++;  // increment number
@@ -171 +179 @@
   * \return true - \a *out present, false - \a *out is NULL
  */
-bool atom::OutputTrajectory(ofstream *out, int *ElementNo, int *AtomNo, int step) const
+bool atom::OutputTrajectory(ofstream *out, const int *ElementNo, int *AtomNo, const int step) const
 {
   AtomNo[type->Z]++;
@@ -193 +201 @@
  * \return true - \a *out present, false - \a *out is NULL
  */
-bool atom::OutputTrajectoryXYZ(ofstream *out, int step) const
+bool atom::OutputTrajectoryXYZ(ofstream *out, const int step) const
 {
   if (out != NULL) {
@@ -210 +218 @@
  * \param *AtomNo pointer to atom counter that is increased by one
  */
-void atom::OutputMPQCLine(ofstream *out, Vector *center, int *AtomNo = NULL) const
+void atom::OutputMPQCLine(ofstream *out, const Vector *center, int *AtomNo = NULL) const
 {
   *out << "\t\t" << type->symbol << " [ " << x.x[0]-center->x[0] << "\t" << x.x[1]-center->x[1] << "\t" << x.x[2]-center->x[2] << " ]" << endl;
@@ -217 +225 @@
 };
 
-ostream & operator << (ostream &ost, const ParticleInfo &a)
-{
-  ost << "[" << a.Name << "|" << &a << "]";
-  return ost;
-};
-
-ostream & ParticleInfo::operator << (ostream &ost)
-{
-  ost << "[" << Name << "|" << this << "]";
-  return ost;
-};
-
 /** Compares the indices of \a this atom with a given \a ptr.
  * \param ptr atom to compare index against
  * \return true - this one's is smaller, false - not
  */
-bool atom::Compare(const atom &ptr)
+bool atom::Compare(const atom &ptr) const
 {
   if (nr < ptr.nr)
@@ -245 +241 @@
  * \return distance squared
  */
-double atom::DistanceSquaredToVector(Vector &origin)
+double atom::DistanceSquaredToVector(const Vector &origin) const
 {
   return origin.DistanceSquared(&x);
@@ -254 +250 @@
  * \return distance
  */
-double atom::DistanceToVector(Vector &origin)
+double atom::DistanceToVector(const Vector &origin) const
 {
   return origin.Distance(&x);