Changeset d2938f

Timestamp:

Jul 30, 2010, 12:18:18 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:

e1ab97

Parents:

77bc4f

Message:

FIX: Several problems with Wrap and Explode code of box detected by unittest

File:

• src/Box.cpp (modified) (5 diffs)

src/Box.cpp

@@ -12 +12 @@
 #include <cmath>
 #include <iostream>
+#include <cstdlib>
 
 #include "Matrix.hpp"
@@ -71 +72 @@
     case Wrap:
       helper.at(i)=fmod(helper.at(i),1);
-      helper.at(i)+=(helper.at(i)>0)?0:1;
+      helper.at(i)+=(helper.at(i)>=0)?0:1;
       break;
     case Bounce:
@@ -134 +135 @@
   }
 
-  int pos = 0;
-  while(pos<dims){
+  bool done = false;
+  while(!done){
     // create this vector
     Vector helper;
@@ -154 +155 @@
             // the next number is the value with alternating sign (x-2*(n%2)*x)
             // the negative numbers produce the same sequence reversed and shifted
-            int n = abs(index[i]) + (index[i]<0)?-1:0;
+            int n = abs(index[i]) + ((index[i]<0)?-1:0);
             int sign = (index[i]<0)?-1:+1;
             int even = n%2;
@@ -172 +173 @@
     res.push_back(translateIn(helper));
     // set the new indexes
-    pos=0;
+    int pos=0;
     ++index[pos];
-    while(index[pos]>n && pos < dims){
+    while(index[pos]>n){
       index[pos++]=-n;
+      if(pos>=dims) { // it's trying to increase one beyond array... all vectors generated
+        done = true;
+        break;
+      }
       ++index[pos];
     }