Changeset 04ef48 for src

Timestamp:

Jul 2, 2010, 3:29:21 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

417813

Parents:

fee079

Message:

Made the GetSphere() function use matrix objects

File:

• src/tesselationhelpers.cpp (modified) (3 diffs)

src/tesselationhelpers.cpp

@@ -21 +21 @@
 #include "verbose.hpp"
 #include "Plane.hpp"
+#include "Matrix.hpp"
 
 double DetGet(gsl_matrix * const A, const int inPlace)
@@ -55 +56 @@
 {
         Info FunctionInfo(__func__);
-  gsl_matrix *A = gsl_matrix_calloc(3,3);
+  Matrix mat;
   double m11, m12, m13, m14;
 
   for(int i=0;i<3;i++) {
-    gsl_matrix_set(A, i, 0, a[i]);
-    gsl_matrix_set(A, i, 1, b[i]);
-    gsl_matrix_set(A, i, 2, c[i]);
-  }
-  m11 = DetGet(A, 1);
+    mat.set(i, 0, a[i]);
+    mat.set(i, 1, b[i]);
+    mat.set(i, 2, c[i]);
+  }
+  m11 = mat.determinant();
 
   for(int i=0;i<3;i++) {
-    gsl_matrix_set(A, i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
-    gsl_matrix_set(A, i, 1, b[i]);
-    gsl_matrix_set(A, i, 2, c[i]);
-  }
-  m12 = DetGet(A, 1);
+    mat.set(i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
+    mat.set(i, 1, b[i]);
+    mat.set(i, 2, c[i]);
+  }
+  m12 = mat.determinant();
 
   for(int i=0;i<3;i++) {
-    gsl_matrix_set(A, i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
-    gsl_matrix_set(A, i, 1, a[i]);
-    gsl_matrix_set(A, i, 2, c[i]);
-  }
-  m13 = DetGet(A, 1);
+    mat.set(i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
+    mat.set(i, 1, a[i]);
+    mat.set(i, 2, c[i]);
+  }
+  m13 = mat.determinant();
 
   for(int i=0;i<3;i++) {
-    gsl_matrix_set(A, i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
-    gsl_matrix_set(A, i, 1, a[i]);
-    gsl_matrix_set(A, i, 2, b[i]);
-  }
-  m14 = DetGet(A, 1);
+    mat.set(i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
+    mat.set(i, 1, a[i]);
+    mat.set(i, 2, b[i]);
+  }
+  m14 = mat.determinant();
 
   if (fabs(m11) < MYEPSILON)
@@ -95 +96 @@
   if (fabs(a.distance(*center) - RADIUS) > MYEPSILON)
     DoeLog(1) && (eLog()<< Verbose(1) << "The given center is further way by " << fabs(a.distance(*center) - RADIUS) << " from a than RADIUS." << endl);
-
-  gsl_matrix_free(A);
 };