source: src/lists.hpp@ fc1b24

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
Last change on this file since fc1b24 was 266237, checked in by Frederik Heber <heber@…>, 15 years ago

Huge refactoring: molecule::ListOfBondsPerAtom and molecule::NumberOfBondsPerAtom removed, atom::ListOfBonds introduced. Unit Test for ListOfBonds manipulation introduced.

  • changes to builder.cpp: removed CreateListOfBondsPerAtom() calls, as the creation of the global arrays is not necessary anymore
  • changes to LinkedCell: LinkedCell::CheckBounds(int[NDIM]) does not admonish out of bonds as this is not desired for the local offset which may become out of bounds.
  • changes to lists.hpp templates: BUGFIX: unlink() now sets ->next and ->previous to NULL, cleanup() uses removedwithoutcheck()
  • new templates for molecule.hpp: SumPerAtom() allows for summation of the return value of atom:...() member fiunctions. This is needed e.g. for atom::CorrectBondDegree()

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

  • Property mode set to 100644
File size: 3.7 KB
Line 
1/*
2 * lists.hpp
3 *
4 * Created on: Oct 9, 2009
5 * Author: heber
6 */
7
8#ifndef LISTS_HPP_
9#define LISTS_HPP_
10
11/******************************** Some templates for list management ***********************************/
12
13/** Adds linking of an item to a list.
14 * \param *walker
15 * \return true - adding succeeded, false - error in list
16 */
17template <typename X> void link(X *walker, X *end)
18{
19 X *vorher = end->previous;
20 if (vorher != NULL)
21 vorher->next = walker;
22 end->previous = walker;
23 walker->previous = vorher;
24 walker->next = end;
25};
26
27/** Removes linking of an item in a list.
28 * \param *walker
29 * \return true - removing succeeded, false - given item not found in list
30 */
31template <typename X> void unlink(X *walker)
32{
33 if (walker->next != NULL)
34 walker->next->previous = walker->previous;
35 if (walker->previous != NULL)
36 walker->previous->next = walker->next;
37 walker->next = NULL;
38 walker->previous= NULL;
39};
40
41/** Adds new item before an item \a *end in a list.
42 * \param *pointer item to be added
43 * \param *end end of list
44 * \return true - addition succeeded, false - unable to add item to list
45 */
46template <typename X> bool add(X *pointer, X *end)
47{
48 if (end != NULL) {
49 link(pointer, end);
50 } else {
51 pointer->previous = NULL;
52 pointer->next = NULL;
53 }
54 return true;
55};
56
57/** Finds item in list
58 * \param *suche search criteria
59 * \param *start begin of list
60 * \param *end end of list
61 * \return X - if found, NULL - if not found
62 */
63template <typename X, typename Y> X * find(Y *suche, X *start, X *end)
64{
65 X *walker = start;
66 while (walker->next != end) { // go through list
67 walker = walker->next; // step onward beforehand
68 if (*walker->sort == *suche) return (walker);
69 }
70 return NULL;
71};
72
73/** Removes an item from the list without check.
74 * \param *walker item to be removed
75 * \return true - removing succeeded, false - given item not found in list
76 */
77template <typename X> void removewithoutcheck(X *walker)
78{
79 if (walker != NULL) {
80 unlink(walker);
81 delete(walker);
82 walker = NULL;
83 }
84};
85
86/** Removes an item from the list, checks if exists.
87 * Checks beforehand if atom is really within molecule list.
88 * \param *pointer item to be removed
89 * \param *start begin of list
90 * \param *end end of list
91 * \return true - removing succeeded, false - given item not found in list
92 */
93template <typename X> bool remove(X *pointer, X *start, X *end)
94{
95 X *walker = find (pointer->sort, start, end);
96/* while (walker->next != pointer) { // search through list
97 walker = walker->next;
98 if (walker == end) return false; // item not found in list
99 }*/
100 // atom found, now unlink
101 if (walker != NULL)
102 removewithoutcheck(walker);
103 else
104 return false;
105 return true;
106};
107
108/** Cleans the whole list.
109 * \param *start begin of list
110 * \param *end end of list
111 * \return true - list was cleaned successfully, false - error in list structure
112 */
113template <typename X> bool cleanup(X *start, X *end)
114{
115 X *pointer = start->next;
116 X *walker = NULL;
117 while (pointer != end) { // go through list
118 walker = pointer; // mark current
119 pointer = pointer->next; // step onward beforehand
120 // remove walker
121 removewithoutcheck(walker);
122 }
123 return true;
124};
125
126/** Returns the first marker in a chain list.
127 * \param *me one arbitrary item in chain list
128 * \return poiner to first marker
129 */
130template <typename X> X *GetFirst(X *me)
131{
132 X *Binder = me;
133 while(Binder->previous != NULL)
134 Binder = Binder->previous;
135 return Binder;
136};
137
138/** Returns the last marker in a chain list.
139 * \param *me one arbitrary item in chain list
140 * \return poiner to last marker
141 */
142template <typename X> X *GetLast(X *me)
143{
144 X *Binder = me;
145 while(Binder->next != NULL)
146 Binder = Binder->next;
147 return Binder;
148};
149
150#endif /* LISTS_HPP_ */
Note: See TracBrowser for help on using the repository browser.