source: src/stackclass.hpp@ 5f612ee

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 5f612ee was a67d19, checked in by Frederik Heber <heber@…>, 15 years ago

Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) << ...);

Most of the files are affected, but this is necessary as if DoLog() says verbosity is not enough, all the stream operators won"t get executed which saves substantial amount of computation time.

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

  • Property mode set to 100755
File size: 8.1 KB
Line 
1#ifndef STACKCLASS_HPP_
2#define STACKCLASS_HPP_
3
4using namespace std;
5
6/*********************************************** includes ***********************************/
7
8// include config.h
9#ifdef HAVE_CONFIG_H
10#include <config.h>
11#endif
12
13#include "verbose.hpp"
14#include "memoryallocator.hpp"
15
16/****************************************** forward declarations *****************************/
17
18template <typename T> class StackClass;
19
20/******************************** Functions for class StackClass ********************************/
21
22/* Stack of Stuff.
23 * Is used during DepthFirstSearchAnalysis() to detect nonseparable components.
24 */
25template <typename T> class StackClass {
26 public:
27 StackClass<T>(int dimension);
28 ~StackClass<T>();
29
30 bool Push(T object);
31 T PopFirst();
32 T PopLast();
33 bool RemoveItem(T ptr);
34 void ClearStack();
35 bool IsEmpty() const;
36 bool IsFull() const;
37 int ItemCount() const;
38 void Output(ofstream * const out) const;
39
40 private:
41 T *StackList; //!< the list containing the atom pointers
42 int EntryCount; //!< number of entries in the stack
43 int CurrentLastEntry; //!< Current last entry (newest item on stack)
44 int CurrentFirstEntry; //!< Current first entry (oldest item on stack)
45 int NextFreeField; //!< Current index of next free field
46};
47
48/** Constructor of class StackClass.
49 */
50template <typename T> StackClass<T>::StackClass(int dimension) : StackList(NULL), EntryCount(dimension), CurrentLastEntry(0), CurrentFirstEntry(0), NextFreeField(0)
51{
52 StackList = Calloc<T>(EntryCount, "StackClass::StackClass: **StackList");
53};
54
55/** Destructor of class StackClass.
56 */
57template <typename T> StackClass<T>::~StackClass()
58{
59 Free(&StackList);
60};
61
62/** Pushes an object onto the stack.
63 * \param *object atom to be pushed on stack
64 * \return true - sucess, false - failure, meaning stack field was occupied
65 */
66template <typename T> bool StackClass<T>::Push(T object)
67{
68 if (!IsFull()) { // check whether free field is really not occupied
69 StackList[NextFreeField] = object;
70 CurrentLastEntry = NextFreeField;
71 NextFreeField = (NextFreeField + 1) % EntryCount; // step on to next free field
72 return true;
73 } else {
74 DoeLog(1) && (eLog()<< Verbose(1) << "Stack is full, " << "Stack: CurrentLastEntry " << CurrentLastEntry<< "\tCurrentFirstEntry " << CurrentFirstEntry << "\tNextFreeField " << NextFreeField << "\tEntryCount " << EntryCount << "!" << endl);
75 return false;
76 }
77};
78
79/** Pops first/oldest atom from stack.
80 * First in, last out.
81 * \return atom pointer from stack, NULL - if failure (no atom pointer in field)
82 */
83template <typename T> T StackClass<T>::PopFirst()
84{
85 T Walker = NULL;
86 if (!IsEmpty()) {
87 Walker = StackList[CurrentFirstEntry];
88 if (Walker == NULL)
89 DoeLog(1) && (eLog()<< Verbose(1) << "Stack's field is empty!" << endl);
90 StackList[CurrentFirstEntry] = NULL;
91 if (CurrentFirstEntry != CurrentLastEntry) { // hasn't last item been popped as well?
92 CurrentFirstEntry = (CurrentFirstEntry + 1) % EntryCount; // step back from current free field to last used (somehow modulo does not work in -1)
93 } else {
94 CurrentFirstEntry = (CurrentFirstEntry + 1) % EntryCount; // step back from current free field to last used (somehow modulo does not work in -1)
95 CurrentLastEntry = CurrentFirstEntry;
96 }
97 } else
98 DoeLog(1) && (eLog()<< Verbose(1) << "Stack is empty!" << endl);
99 return Walker;
100};
101
102/** Pops last element from stack.
103 * First in, first out.
104 * \return element pointer from stack, NULL - if failure (no atom pointer in field)
105 */
106template <typename T> T StackClass<T>::PopLast()
107{
108 T Walker = NULL;
109 if (!IsEmpty()) {
110 Walker = StackList[CurrentLastEntry];
111 StackList[CurrentLastEntry] = NULL;
112 if (Walker == NULL)
113 DoeLog(1) && (eLog()<< Verbose(1) << "Stack's field is empty!" << endl);
114 NextFreeField = CurrentLastEntry;
115 if (CurrentLastEntry != CurrentFirstEntry) // has there been more than one item on stack
116 CurrentLastEntry = (CurrentLastEntry + (EntryCount-1)) % EntryCount; // step back from current free field to last (modulo does not work in -1, thus go EntryCount-1 instead)
117 } else {
118 DoeLog(1) && (eLog()<< Verbose(1) << "Stack is empty!" << endl);
119 }
120 return Walker;
121};
122
123/** Removes a certain item from the stack.
124 * Item is seeked between \a CurrentFirstEntry and \a CurrentLastEntry, if found, place in stack is NULL'd and
125 * all subsequent items shifted by one position downward (with wrapping taken into account).
126 * \param *ptr adress of item
127 * \return true - item was removed, false - item was not found
128 */
129template <typename T> bool StackClass<T>::RemoveItem(T ptr)
130{
131 bool found = false;
132 DoLog(5) && (Log() << Verbose(5) << "First " << CurrentFirstEntry<< "\tLast " << CurrentLastEntry<< "\tNext " << NextFreeField<< "\tCount " << EntryCount<< "." << endl);
133 int i=CurrentFirstEntry;
134 if (!IsEmpty())
135 do {
136 if (StackList[i] == ptr) { // if item found, remove
137 DoLog(5) && (Log() << Verbose(5) << "Item " << *ptr << " was number " << i << " on stack, removing it." << endl);
138 found = true;
139 StackList[i] = NULL;
140 }
141 if ((found) && (StackList[i] != NULL)) { // means we have to shift (and not the removed item)
142 if (i == 0) { // we are down to first item in stack, have to put onto last item
143 DoLog(5) && (Log() << Verbose(5) << "Shifting item 0 to place " << EntryCount-1 << "." << endl);
144 StackList[EntryCount-1] = StackList[0];
145 } else {
146 DoLog(5) && (Log() << Verbose(5) << "Shifting item " << i << " to place " << i-1 << "." << endl);
147 StackList[i-1] = StackList[i];
148 }
149 }
150 i=((i + 1) % EntryCount); // step on
151 } while (i!=NextFreeField);
152 else
153 DoeLog(1) && (eLog()<< Verbose(1) << "Stack is already empty!" << endl);
154 if (found) {
155 NextFreeField = CurrentLastEntry;
156 if (CurrentLastEntry != CurrentFirstEntry) // has there been more than one item on stack
157 CurrentLastEntry = (CurrentLastEntry + (EntryCount-1)) % EntryCount;
158 }
159 return found;
160};
161
162
163/** Puts contents of stack into ofstream \a *out.
164 * \param *out ofstream for output
165 */
166template <typename T> void StackClass<T>::Output(ofstream * const out) const
167{
168 *out << "Contents of Stack: ";
169 for(int i=0;i<EntryCount;i++) {
170 *out << "\t";
171 if (i == CurrentFirstEntry)
172 *out << " 1";
173 if (i == CurrentLastEntry)
174 *out << " "<< EntryCount;
175 if (i == NextFreeField)
176 *out << " F";
177 *out << ": " << StackList[i];
178 }
179 *out << endl;
180};
181
182/** Checks whether stack is empty.
183 * Simply checks whether StackClass::NextFreeField is equal to StackClass::CurrentFirstEntry and
184 * StackClass::CurrentFirstEntry is equal to StackClass::CurrentLastEntry.
185 * \return true - empty, false - not
186 */
187template <typename T> bool StackClass<T>::IsEmpty() const
188{
189 return((NextFreeField == CurrentFirstEntry) && (CurrentLastEntry == CurrentFirstEntry));
190};
191
192/** Checks whether stack is full.
193 * Simply checks whether StackClass::NextFreeField is equal to StackClass::CurrentFirstEntry and
194 * StackClass::CurrentFirstEntry is _not_ equal to StackClass::CurrentLastEntry.
195 * \return true - full, false - not
196 */
197template <typename T> bool StackClass<T>::IsFull() const
198{
199 return((NextFreeField == CurrentFirstEntry) && (CurrentLastEntry != CurrentFirstEntry));
200};
201
202/** Returns number of items on stack.
203 * Simply returns difference between StackClass::Stacklist entry StackClass::CurrentEntry-1.
204 * \return number of items on stack
205 * \warning will never return correct item count if stack is full, i.e. count would be StackClass::EntryCount.
206 */
207template <typename T> int StackClass<T>::ItemCount() const
208{
209 //Log() << Verbose(0) << "Stack: CurrentLastEntry " << CurrentLastEntry<< "\tCurrentFirstEntry " << CurrentFirstEntry << "\tEntryCount " << EntryCount << "." << endl;
210 return((NextFreeField + (EntryCount - CurrentFirstEntry)) % EntryCount);
211};
212
213/** Clears the stack from all atoms.
214 * \return true - sucess, false - failure
215 */
216template <typename T> void StackClass<T>::ClearStack()
217{
218 for(int i=EntryCount; i--;)
219 StackList[i] = NULL;
220 CurrentFirstEntry = 0;
221 CurrentLastEntry = 0;
222 NextFreeField = 0;
223};
224
225
226
227#endif /*STACKCLASS_HPP_*/
Note: See TracBrowser for help on using the repository browser.