Changeset 8f75a4

Timestamp:

May 8, 2008, 12:01:42 PM (17 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:

c82f3d

Parents:

fe5589

Message:

new function CreateFatherLookupTable

Creates a lookup table for true father's atom:nr -> atom, which is used during the molecule::FragmentMolecule lateron. Implemented as a template to be used not only for atoms but also for bonds and others

File:

• src/helpers.hpp (modified) (1 diff)

src/helpers.hpp

@@ -61 +61 @@
 /********************************************** helpful template functions *********************************/
 
+/** Creates a lookup table for true father's Atom::Nr -> atom ptr.
+ * \param *out output stream for debugging
+ * \param *start begin of chain list
+ * \paran *end end of chain list
+ * \param **Lookuptable pointer to return allocated lookup table (should be NULL on start)
+ * \param count optional predetermined count for table (otherwise we set the count to highest true father id)
+ * \return true - success, false - failure
+ */
+template <typename T> bool CreateFatherLookupTable(ofstream *out, T *start, T *end, T **&LookupTable, int count = 0)
+{
+  bool status = true;
+  T *Walker = NULL;
+  int AtomNo;
+  
+  if (LookupTable != NULL) {
+    *out << "Pointer for Lookup table is not NULL! Aborting ..." <<endl;
+    return false;
+  }
+  
+  // count them
+  if (count == 0) {
+    Walker = start;
+    while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron 
+      Walker = Walker->next;
+      count = (count < Walker->GetTrueFather()->nr) ? Walker->GetTrueFather()->nr : count;
+    }
+  }
+  if (count <= 0) {
+    *out << "Count of lookup list is 0 or less." << endl;
+    return false;
+  }
+
+  // allocat and fill
+  LookupTable = (T **) Malloc(sizeof(T *)*count, "CreateFatherLookupTable - **LookupTable");
+  if (LookupTable == NULL) {
+    cerr << "LookupTable memory allocation failed!" << endl;
+    status = false;
+  } else {
+    Walker = start;
+    while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron 
+      Walker = Walker->next;
+      AtomNo = Walker->GetTrueFather()->nr;
+      if ((AtomNo >= 0) && (AtomNo < count)) {
+        //*out << "Setting LookupTable[" << AtomNo << "] to " << *Walker << endl;
+        LookupTable[AtomNo] = Walker;
+      } else {
+        *out << "Walker " << *Walker << " exceeded range of nuclear ids [0, " << count << ")." << endl; 
+        status = false;
+        break;
+      }
+    }
+  }
+  
+  return status; 
+};
+
+
+
 /******************************** Some templates for list management ***********************************/