Changeset 29ac78

Timestamp:

Jul 29, 2010, 1:56:45 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:

c72562

Parents:

77374e

git-author:

Tillmann Crueger <crueger@…> (07/29/10 13:47:31)

git-committer:

Tillmann Crueger <crueger@…> (07/29/10 13:56:45)

Message:

Added a method that produces the bounding planes for a Box

Location:

src

Files:

• Box.cpp (modified) (3 diffs)
• Box.hpp (modified) (2 diffs)

src/Box.cpp

@@ -14 +14 @@
 #include "Matrix.hpp"
 #include "vector.hpp"
+#include "Plane.hpp"
 
 #include "Helpers/Assert.hpp"
@@ -75 +76 @@
 {
   bool result = true;
-  Vector tester = (*Minv) * point;
+  Vector tester = translateOut(point);
 
   for(int i=0;i<NDIM;i++)
@@ -150 +151 @@
 }
 
+const vector<pair<Plane,Plane> >  Box::getBoundingPlanes(){
+  vector<pair<Plane,Plane> > res;
+  for(int i=0;i<NDIM;++i){
+    Vector base1,base2,base3;
+    base2[(i+1)%NDIM] = 1.;
+    base3[(i+2)%NDIM] = 1.;
+    Plane p1(translateIn(base1),
+             translateIn(base2),
+             translateIn(base3));
+    Vector offset;
+    offset[i]=1;
+    Plane p2(translateIn(base1+offset),
+             translateIn(base2+offset),
+             translateIn(base3+offset));
+    res.push_back(make_pair(p1,p2));
+  }
+  return res;
+}
+
 Box &Box::operator=(const Box &src){
   if(&src!=this){

src/Box.hpp

@@ -11 +11 @@
 class Matrix;
 class Vector;
+class Plane;
 
 #include <list>
@@ -101 +102 @@
   void setCondition(int,BoundaryCondition_t);
 
+  const vector<pair<Plane,Plane> > getBoundingPlanes();
+
 private:
   Conditions_t conditions;