Changeset 2382d7 for src/Filling

Timestamp:

Jun 13, 2012, 5:39:02 PM (13 years ago)

Author:

Frederik Heber <heber@…>

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:

8ea3e7

Parents:

7951b9

git-author:

Frederik Heber <heber@…> (05/10/12 08:57:41)

git-committer:

Frederik Heber <heber@…> (06/13/12 17:39:02)

Message:

FillRegularGrid now uses std::vector<unsigned int> instead of Vector.

• with the new validators it possible to constrain number of entries to 3 easily.
• added unimplemented StreamOperator for vectopr<unsigned int>.
• TESTFIX: option mesh-size needs its arguments now as 5 5 11, not "5,5,11", hence changed regression tests in Filling/RegularGrid.

Location:

src/Filling/Mesh

Files:

• CubeMesh.cpp (modified) (3 diffs)
• CubeMesh.hpp (modified) (1 diff)

src/Filling/Mesh/CubeMesh.cpp

@@ -41 +41 @@
 CubeMesh::CubeMesh(const Vector &counts, const Vector &offset, const RealSpaceMatrix &M)
 {
-  RealSpaceMatrix partition;
-  int n[NDIM];
-
 #ifndef NDEBUG
   for (size_t i=0;i<NDIM;++i) {
@@ -49 +46 @@
         "CubeMesh::CubeMesh() - offset coordinates must be in [0,1) but offset["
         +toString(i)+"] is "+toString(offset[i])+".");
-    ASSERT(counts[i] != 0.,
-        "CubeMesh::CubeMesh() - counts["+toString(i)+"] must be != "+toString(counts[i])+".");
+    ASSERT(counts[i] == (int)counts[i],
+        "CubeMesh::CubeMesh() - counts["+toString(i)+"] must be integer: != "+toString(counts[i])+".");
   }
 #endif
+
+  std::vector< unsigned int> size_counts;
+  for (size_t i=0;i<NDIM;++i) {
+    size_counts.push_back( (int)counts[i] );
+  }
+  init(size_counts, offset, M);
+}
+
+/** Constructor for class CubeMesh.
+ *
+ * Here, we generate nodes homogeneously distributed over a cuboid.
+ *
+ * \a offset shifts the coordinates, e.g. if counts = 2, we would set nodes at
+ * 0 and 0.5 with offset = 0 and 0.4999... and 0.9999.. with offset = 0.999...
+ *
+ * @param counts number of points per axis
+ * @param offset offset Vector (coordinates in [0,1))
+ * @param M matrix to transform the default cuboid from (0,0,0) to (1,1,1).
+ */
+CubeMesh::CubeMesh(const std::vector< unsigned int > &counts, const Vector &offset, const RealSpaceMatrix &M)
+{
+  ASSERT(counts.size() == 3,
+      "CubeMesh::CubeMesh() - counts does not have three but "
+      +toString(counts.size())+" entries.");
+
+  init(counts, offset, M);
+}
+
+void CubeMesh::init(const std::vector< unsigned int > &counts, const Vector &offset, const RealSpaceMatrix &M)
+{
+  RealSpaceMatrix partition;
 
   partition.setZero();
@@ -59 +87 @@
   LOG(1, "INFO: partition is " << partition << ".");
 
-
   // go over [0,1]^3 filler grid
+  int n[NDIM];
   for (n[0] = 0; n[0] < counts[0]; n[0]++)
     for (n[1] = 0; n[1] < counts[1]; n[1]++)

src/Filling/Mesh/CubeMesh.hpp

@@ -25 +25 @@
 public:
   CubeMesh(const Vector &counts, const Vector &offset, const RealSpaceMatrix &M);
+  CubeMesh(const std::vector< unsigned int > &counts, const Vector &offset, const RealSpaceMatrix &M);
   virtual ~CubeMesh();
 
+  void init(const std::vector< unsigned int > &counts, const Vector &offset, const RealSpaceMatrix &M);
 };