Changeset 215df0

Timestamp:

May 27, 2010, 11:28:37 AM (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:

47191b

Parents:

8f215d

Message:

Simplified some methods.

Location:

src

Files:

• Exceptions/SkewException.cpp (added)
• Exceptions/SkewException.hpp (added)
• Makefile.am (modified) (2 diffs)
• atom.cpp (modified) (1 diff)
• tesselation.cpp (modified) (2 diffs)
• vector_ops.cpp (modified) (2 diffs)

src/Makefile.am

@@ -88 +88 @@
                                   Exceptions/LinearDependenceException.cpp \
                                   Exceptions/MathException.cpp \
+                                  Exceptions/SkewException.cpp \
                                   Exceptions/ZeroVectorException.cpp
                                   
@@ -93 +94 @@
                                   Exceptions/LinearDependenceException.hpp \
                                   Exceptions/MathException.hpp \
+                                  Exceptions/SkewException.hpp \
                                   Exceptions/ZeroVectorException.hpp
 

src/atom.cpp

@@ -68 +68 @@
 atom *atom::GetTrueFather()
 {
-  atom *walker = this;
-  do {
-    if (walker == walker->father) // top most father is the one that points on itself
-      break;
-    walker = walker->father;
-  } while (walker != NULL);
-  return walker;
+  if(father == this){ // top most father is the one that points on itself
+    return this;
+  }
+  else if(!father) {
+    return 0;
+  }
+  else {
+    return father->GetTrueFather();
+  }
 };
 

src/tesselation.cpp

@@ -442 +442 @@
   try {
     *Intersection = Plane(NormalVector, *(endpoints[0]->node->node)).GetIntersection(*MolCenter, *x);
-  }
-  catch (LinearDependenceException &excp) {
-    Log() << Verbose(1) << excp;
-    DoeLog(1) && (eLog() << Verbose(1) << "Alas! Intersection with plane failed - at least numerically - the intersection is not on the plane!" << endl);
-    return false;
-  }
-
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Triangle is " << *this << "." << endl);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Line is from " << *MolCenter << " to " << *x << "." << endl);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Intersection is " << *Intersection << "." << endl);
-
-  if (Intersection->DistanceSquared(*endpoints[0]->node->node) < MYEPSILON) {
-    DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with first endpoint." << endl);
-    return true;
-  }   else if (Intersection->DistanceSquared(*endpoints[1]->node->node) < MYEPSILON) {
-    DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with second endpoint." << endl);
-    return true;
-  }   else if (Intersection->DistanceSquared(*endpoints[2]->node->node) < MYEPSILON) {
-    DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with third endpoint." << endl);
-    return true;
-  }
-  // Calculate cross point between one baseline and the line from the third endpoint to intersection
-  int i = 0;
-  do {
-    try {
+
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Triangle is " << *this << "." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Line is from " << *MolCenter << " to " << *x << "." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Intersection is " << *Intersection << "." << endl);
+
+    if (Intersection->DistanceSquared(*endpoints[0]->node->node) < MYEPSILON) {
+      DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with first endpoint." << endl);
+      return true;
+    }   else if (Intersection->DistanceSquared(*endpoints[1]->node->node) < MYEPSILON) {
+      DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with second endpoint." << endl);
+      return true;
+    }   else if (Intersection->DistanceSquared(*endpoints[2]->node->node) < MYEPSILON) {
+      DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with third endpoint." << endl);
+      return true;
+    }
+    // Calculate cross point between one baseline and the line from the third endpoint to intersection
+    int i = 0;
+    do {
       CrossPoint = GetIntersectionOfTwoLinesOnPlane(*(endpoints[i%3]->node->node),
                                                     *(endpoints[(i+1)%3]->node->node),
@@ -477 +470 @@
       if ((s < -MYEPSILON) || ((s-1.) > MYEPSILON)) {
         DoLog(1) && (Log() << Verbose(1) << "INFO: Crosspoint " << CrossPoint << "outside of triangle." << endl);
-        i=4;
-        break;
+        return false;
       }
       i++;
-    } catch (LinearDependenceException &excp){
-      break;
-    }
-  } while (i < 3);
-  if (i == 3) {
+    } while (i < 3);
     DoLog(1) && (Log() << Verbose(1) << "INFO: Crosspoint " << CrossPoint << " inside of triangle." << endl);
     return true;
-  } else {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Crosspoint " << CrossPoint << " outside of triangle." << endl);
+  }
+  catch (MathException &excp) {
+    Log() << Verbose(1) << excp;
+    DoeLog(1) && (eLog() << Verbose(1) << "Alas! Intersection with plane failed - at least numerically - the intersection is not on the plane!" << endl);
     return false;
   }
+
+
 }
 ;

src/vector_ops.cpp

@@ -15 +15 @@
 #include "Helpers/fast_functions.hpp"
 #include "Exceptions/LinearDependenceException.hpp"
+#include "Exceptions/SkewException.hpp"
 
 #include <gsl/gsl_linalg.h>
@@ -176 +177 @@
   if (fabs(M->Determinant()) > MYEPSILON) {
     Log() << Verbose(1) << "Determinant of coefficient matrix is NOT zero." << endl;
-    throw LinearDependenceException(__FILE__,__LINE__);
+    throw SkewException(__FILE__,__LINE__);
   }