Changeset ca4b372 for src/Fragmentation

Timestamp:

Sep 14, 2016, 6:42:53 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

cb30d9

Parents:

336da8

git-author:

Frederik Heber <heber@…> (06/08/16 13:35:18)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:53)

Message:

Added getSurplusLevel() to SamplingGridProperties.

• FIX: isCompatible() needs to take surplus levels into account when checking for compatibility.

Location:

src/Fragmentation/Summation/SetValues

Files:

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

src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp

@@ -40 +40 @@
 
 #include "CodePatterns/MemDebug.hpp"
+
+#include "CodePatterns/Assert.hpp"
 
 #include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp"
@@ -139 +141 @@
 }
 
+int SamplingGridProperties::getSurplusLevel(const SamplingGridProperties &_props) const
+{
+  static const double log_two = log(2.);
+  const double domain_extent =
+      std::max(getTotalLengthPerAxis(0),
+          std::max(getTotalLengthPerAxis(1),
+              getTotalLengthPerAxis(2)));
+  const double props_extent =
+      std::max(_props.getTotalLengthPerAxis(0),
+          std::max(_props.getTotalLengthPerAxis(1),
+              _props.getTotalLengthPerAxis(2)));
+  //!> states how many more levels we have because of smaller grid (assuming equal levels)
+  const double surplus_level = log(domain_extent/props_extent)/log_two;
+  ASSERT( fabs(surplus_level - round(surplus_level)) < std::numeric_limits<double>::epsilon()*1e4,
+      "SamplingGridProperties::getSurplusLevel() - surplus level is not integer: "
+      +toString(surplus_level));
+  return round(surplus_level);
+}
 
 template<> SamplingGridProperties ZeroInstance<SamplingGridProperties>()

src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp

@@ -132 +132 @@
       const double value, const size_t axis) const;
 
+  /** Counts how many levels difference there is in grid spacing if we just compare
+   * the extension of \a this and \a _props grid.
+   *
+   * An example: say this is [0,20]^3 and _props is [0,10]^3, while both
+   * have supposedly the same level, then the surplus level of _props is 1
+   * because it has the same number of gridpoints on half the axis length.
+   *
+   * \param _props other grid to compare extension to
+   * \return surplus levels
+   */
+  int getSurplusLevel(const SamplingGridProperties &_props) const;
+
 public:
   //!> offset of grid