Changeset 6d35e4 for src/helpers.hpp

Timestamp:

May 7, 2008, 1:38:13 PM (18 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:

8d9c38

Parents:

db066d

Message:

AtomStackClass -> template <typename T> StackClass<T> change in new file stackclass.hpp, other templates to helpers.hpp

StackClass was changed to a template and as template code may only be present in header file was moved to a new
header file stackclass.hpp. New file was added to Makefile.am
Other templates (list management et al) were moved to helpers.hpp as they are more sensibly placed there.

File:

• src/helpers.hpp (modified) (1 diff)

src/helpers.hpp

@@ -59 +59 @@
 char *FixedDigitNumber(const int FragmentNumber, const int digits);
 
-/********************************************** helpful structures *********************************/
+/********************************************** helpful template functions *********************************/
+
+/******************************** Some templates for list management ***********************************/
+
+/** Adds linking of an item to a list.
+ * \param *walker
+ * \return true - adding succeeded, false - error in list
+ */
+template <typename X> void link(X *walker, X *end)
+{
+  X *vorher = end->previous;
+  if (vorher != NULL)
+    vorher->next = walker;
+  end->previous = walker;
+  walker->previous = vorher;
+  walker->next = end;
+};
+
+/** Removes linking of an item in a list.
+ * \param *walker
+ * \return true - removing succeeded, false - given item not found in list
+ */
+template <typename X> void unlink(X *walker)
+{
+  if (walker->next != NULL) 
+    walker->next->previous = walker->previous;
+  if (walker->previous != NULL)
+    walker->previous->next = walker->next;
+};
+
+/** Adds new item before an item \a *end in a list.
+ * \param *pointer   item to be added
+ * \param *end  end of list
+ * \return true - addition succeeded, false - unable to add item to list
+ */
+template <typename X>  bool add(X *pointer, X *end)
+{
+  if (end != NULL) {
+    link(pointer, end);
+  } else {
+    pointer->previous = NULL;
+    pointer->next = NULL; 
+  }
+  return true;
+};
+
+/** Finds item in list
+ * \param *suche  search criteria
+ * \param *start  begin of list
+ * \param *end  end of list
+ * \return X - if found, NULL - if not found
+ */
+template <typename X, typename Y> X * find(Y *suche, X *start, X *end)
+{
+  X *walker = start;
+  while (walker->next != end) { // go through list
+    walker = walker->next; // step onward beforehand
+    if (*walker->sort == *suche) return (walker);
+  }
+  return NULL;
+};
+
+/** Removes an item from the list without check.
+ * \param *walker item to be removed
+ * \return true - removing succeeded, false - given item not found in list
+ */
+template <typename X> void removewithoutcheck(X *walker)
+{
+  if (walker != NULL) {
+    unlink(walker);
+    delete(walker);
+    walker = NULL;
+  }
+};
+
+/** Removes an item from the list, checks if exists.
+ * Checks beforehand if atom is really within molecule list.
+ * \param *pointer   item to be removed
+ * \param *start  begin of list
+ * \param *end  end of list
+ * \return true - removing succeeded, false - given item not found in list
+ */
+template <typename X> bool remove(X *pointer, X *start, X *end)
+{
+  X *walker = find (pointer->sort, start, end);
+/*  while (walker->next != pointer) { // search through list
+    walker = walker->next;
+    if (walker == end) return false;  // item not found in list
+  }*/
+  // atom found, now unlink
+  if (walker != NULL)
+    removewithoutcheck(walker);
+  else
+    return false;
+  return true;
+};
+
+/** Cleans the whole list.
+ * \param *start begin of list
+ * \param *end end of list
+ * \return true - list was cleaned successfully, false - error in list structure
+ */
+template <typename X> bool cleanup(X *start, X *end)
+{
+  X *pointer = start->next;
+  X *walker;
+  while (pointer != end) { // go through list
+    walker = pointer; // mark current
+    pointer = pointer->next; // step onward beforehand
+    // remove walker
+    unlink(walker);
+    delete(walker);
+    walker = NULL;
+  }
+  return true;
+};
+
+/** Returns the first marker in a chain list.
+ * \param *me one arbitrary item in chain list
+ * \return poiner to first marker
+ */
+template <typename X> X *GetFirst(X *me)
+{
+  X *Binder = me;
+  while(Binder->previous != NULL)
+    Binder = Binder->previous;
+  return Binder;
+}; 
+
+/** Returns the last marker in a chain list.
+ * \param *me one arbitrary item in chain list
+ * \return poiner to last marker
+ */
+template <typename X> X *GetLast(X *me)
+{
+  X *Binder = me;
+  while(Binder->next != NULL)
+    Binder = Binder->next;
+  return Binder;
+}; 
+
+/** Frees a two-dimensional array.
+ * \param *ptr pointer to array
+ * \param dim first dim of array
+ */
+template <typename X> void Free2DArray(X **ptr, int dim)
+{
+  int i;
+  if (ptr != NULL) {
+    for(i=0;i<dim;i++)
+      if (ptr[i] != NULL)
+        free(ptr[i]);
+    free(ptr);
+  }
+};
 
 /************************************* Class Verbose & Binary *******************************/