Changeset d76a7c for src

Timestamp:

Jul 15, 2010, 11:52:37 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:

c538d1

Parents:

f3526d

git-author:

Tillmann Crueger <crueger@…> (07/15/10 11:49:49)

git-committer:

Tillmann Crueger <crueger@…> (07/15/10 11:52:37)

Message:

Added simpler method to create cuboids with arbitrary corners

Location:

src/Shapes

Files:

• BaseShapes.cpp (modified) (2 diffs)
• BaseShapes.hpp (modified) (1 diff)

src/Shapes/BaseShapes.cpp

@@ -14 +14 @@
 
 #include <cmath>
+#include <algorithm>
 
 bool Sphere_impl::isInside(const Vector &point){
@@ -88 +89 @@
   return Shape(impl);
 }
+
+Shape Cuboid(const Vector &corner1, const Vector &corner2){
+  // make sure the two edges are upper left front and lower right back
+  Vector sortedC1;
+  Vector sortedC2;
+  for(int i=NDIM;i--;){
+    sortedC1[i] = min(corner1[i],corner2[i]);
+    sortedC2[i] = max(corner1[i],corner2[i]);
+    ASSERT(corner1[i]!=corner2[i],"Given points for cuboid edges did not define a valid space");
+  }
+  // get the middle point
+  Vector middle = (1./2.)*(sortedC1+sortedC2);
+  Vector factors = sortedC2-middle;
+  return translate(stretch(Cuboid(),factors),middle);
+}

src/Shapes/BaseShapes.hpp

@@ -15 +15 @@
 Shape Ellipsoid(const Vector &center, const Vector &radius);
 Shape Cuboid();
+Shape Cuboid(const Vector &corner1, const Vector &corner2);
 
 #endif /* BASESHAPES_HPP_ */