Changeset ab1932 for src/ellipsoid.cpp

Timestamp:

Aug 3, 2009, 8:21:05 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, 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:

03e57a

Parents:

0dbddc (diff), edb93c (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'TesselationRefactoring' into ConcaveHull

Conflicts:

molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/linkedcell.cpp
molecuilder/src/linkedcell.hpp
molecuilder/src/molecules.hpp

All of Saskia Metzler's new function were transfered from boundary.cpp to tesselation.cpp and the changes due to TesselPoint, LinkedCell and so on incorporated.

File:

• src/ellipsoid.cpp (modified) (5 diffs)

src/ellipsoid.cpp

@@ -6 +6 @@
  */
 
+#include <gsl/gsl_multimin.h>
+#include <gsl/gsl_vector.h>
+
+#include "boundary.hpp"
 #include "ellipsoid.hpp"
 
@@ -221 +225 @@
   set<int>::iterator current;
   int index;
-  atom *Candidate = NULL;
-  LinkedAtoms *List = NULL;
+  TesselPoint *Candidate = NULL;
+  LinkedNodes *List = NULL;
   *out << Verbose(2) << "Begin of PickRandomPointSet" << endl;
 
@@ -288 +292 @@
 //            else
 //              *out << Verbose(2) << "Cell is empty ... " << endl;
-            for (LinkedAtoms::iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+            for (LinkedNodes::iterator Runner = List->begin(); Runner != List->end(); Runner++) {
               if ((current != PickedAtomNrs.end()) && (*current == index)) {
                 Candidate = (*Runner);
                 *out << Verbose(2) << "Current picked node is " << **Runner << " with index " << index << "." << endl;
-                x[PointsPicked++].CopyVector(&(Candidate->x));    // we have one more atom picked
+                x[PointsPicked++].CopyVector(Candidate->node);    // we have one more atom picked
                 current++;    // next pre-picked atom
               }
@@ -338 +342 @@
       //*out << Verbose(3) << "Current node is " << *Runner->second->node << " with " << value << " ... " << threshold << ": ";
       if (value > threshold) {
-        x[PointsPicked].CopyVector(&(Runner->second->node->x));
+        x[PointsPicked].CopyVector(Runner->second->node->node);
         PointsPicked++;
         //*out << "IN." << endl;
@@ -375 +379 @@
   Center.Zero();
   for (PointMap::iterator Runner = T->PointsOnBoundary.begin(); Runner != T->PointsOnBoundary.end(); Runner++)
-    Center.AddVector(&Runner->second->node->x);
+    Center.AddVector(Runner->second->node->node);
   Center.Scale(1./T->PointsOnBoundaryCount);
   *out << Verbose(1) << "Center is at " << Center << "." << endl;