Changeset fb73b8 for src/periodentafel.cpp

Timestamp:

Oct 27, 2009, 5:16:31 PM (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, 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:

c0f6c6

Parents:

776b64

git-author:

Frederik Heber <heber@…> (10/27/09 16:42:42)

git-committer:

Frederik Heber <heber@…> (10/27/09 17:16:31)

Message:

class config, ConfigFileBuffer, periodentafel and Vector are refactored with respect to ticket #38, #4 and #39.

• <type> * const ptr ... means the pointer itself is const (not its contents that he points at).
• const <type> * ptr ... means the pointer's content is const.
• "ofstream *out" ... can be changed to "ofstream * const out" (pointer is constant, not output).

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

File:

• src/periodentafel.cpp (modified) (8 diffs)

src/periodentafel.cpp

@@ -21 +21 @@
  * Initialises start and end of list and resets periodentafel::checkliste to false.
  */
-periodentafel::periodentafel()
-{
-  start = new element;
-  end = new element;
+periodentafel::periodentafel() : start(new element), end(new element)
+{
   start->previous = NULL;
   start->next = end;
@@ -45 +43 @@
  * \return true - succeeded, false - does not occur
  */
-bool periodentafel::AddElement(element *pointer)
+bool periodentafel::AddElement(element * const pointer)
 {
   pointer->sort = &pointer->Z;
@@ -57 +55 @@
  * \return true - succeeded, false - element not found
  */
-bool periodentafel::RemoveElement(element *pointer)
+bool periodentafel::RemoveElement(element * const pointer)
 {
   return remove(pointer, start, end);
@@ -71 +69 @@
 
 /** Finds an element by its atomic number.
- * If element is not yet in list, datas are asked and stored in database.
+ * If element is not yet in list, returns NULL.
  * \param Z atomic number
- * \return pointer to element
- */
-element * periodentafel::FindElement(int Z)
+ * \return pointer to element or NULL if not found
+ */
+element * const periodentafel::FindElement(const int Z) const
 {
   element *walker = find(&Z, start,end);
-  if (walker == NULL) { // not found: enter and put into db
-    cout << Verbose(0) << "Element not found in database, please enter." << endl;
-    walker = new element;
-    cout << Verbose(0) << "Mass: " << endl;
-    cin >> walker->mass;
-    walker->Z = Z;
-    cout << Verbose(0) << "Atomic number: " << walker->Z << endl;
-    cout << Verbose(0) << "Name [max 64 chars]: " << endl;
-    cin >> walker->name;
-    cout << Verbose(0) << "Short form [max 3 chars]: " << endl;
-    cin >> walker->symbol;
-    periodentafel::AddElement(walker);
-  }
   return(walker);
 };
@@ -99 +84 @@
  * \return pointer to element
  */
-element * periodentafel::FindElement(const char *shorthand) const
+element * const periodentafel::FindElement(const char * const shorthand) const
 {
   element *walker =  periodentafel::start;
@@ -112 +97 @@
 /** Asks for element number and returns pointer to element
  */
-element * periodentafel::AskElement()
+element * const periodentafel::AskElement() const
 {
   element *walker = NULL;
@@ -124 +109 @@
 };
 
+/** Asks for element and if not found, presents mask to enter info.
+ * \return pointer to either present or newly created element
+ */
+element * const periodentafel::EnterElement()
+{
+  element *walker = NULL;
+  int Z = -1;
+  cout << Verbose(0) << "Atomic number: " << Z << endl;
+  cin >> Z;
+  walker = FindElement(Z);
+  if (walker == NULL) {
+    cout << Verbose(0) << "Element not found in database, please enter." << endl;
+    walker = new element;
+    walker->Z = Z;
+    cout << Verbose(0) << "Mass: " << endl;
+    cin >> walker->mass;
+    cout << Verbose(0) << "Name [max 64 chars]: " << endl;
+    cin >> walker->name;
+    cout << Verbose(0) << "Short form [max 3 chars]: " << endl;
+    cin >> walker->symbol;
+    periodentafel::AddElement(walker);
+  }
+  return(walker);
+};
+
 /** Prints period table to given stream.
  * \param output stream
  */
-bool periodentafel::Output(ofstream *output) const
+bool periodentafel::Output(ofstream * const output) const
 {
   bool result = true;
@@ -145 +155 @@
  * \param *checkliste elements table for this molecule
  */
-bool periodentafel::Checkout(ofstream *output, const int *checkliste) const
+bool periodentafel::Checkout(ofstream * const output, const int * const checkliste) const
 {
   element *walker = start;