Changeset 028790 for src/Fragmentation/Summation

Timestamp:

Sep 14, 2016, 6:42:52 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:

5b1e5e

Parents:

c6ddcb

git-author:

Frederik Heber <heber@…> (03/10/16 14:52:28)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:52)

Message:

Moved getNearestLowerGridPoint and ..Higher:: from SamplingGrid to SamplingGridProperties.

• we only use functions from ..Properties anyway.

Location:

src/Fragmentation/Summation/SetValues

Files:

• SamplingGrid.cpp (modified) (1 diff)
• SamplingGrid.hpp (modified) (1 diff)
• SamplingGridProperties.cpp (modified) (1 diff)
• SamplingGridProperties.hpp (modified) (1 diff)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -272 +272 @@
     return 0.;
 }
-
-double SamplingGrid::getNearestLowerGridPoint(
-    const double value, const size_t axis) const
-{
-  const double length = getTotalLengthPerAxis(axis);
-  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
-    return begin[axis];
-  if ((value - end[axis]) > -std::numeric_limits<double>::epsilon()*1.e4)
-    return end[axis];
-  const double offset = value - begin[axis];
-  if (offset < std::numeric_limits<double>::epsilon()*1.e4)
-    return begin[axis];
-  // modify value a little if value actually has been on a grid point but
-  // perturbed by numerical rounding: here up, as we always go lower
-  const double factor =
-      floor((double)getGridPointsPerAxis()*(offset/length)
-          +std::numeric_limits<double>::epsilon()*1.e4);
-  return begin[axis]+factor*getDeltaPerAxis(axis);
-}
-
-double SamplingGrid::getNearestHigherGridPoint(
-    const double value, const size_t axis) const
-{
-  const double length = getTotalLengthPerAxis(axis);
-  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
-    return end[axis];
-  if ((value - end[axis]) > -std::numeric_limits<double>::epsilon()*1.e4)
-    return end[axis];
-  const double offset = value - begin[axis];
-  if (offset < std::numeric_limits<double>::epsilon()*1.e4)
-    return begin[axis];
-  // modify value a little if value actually has been on a grid point but
-  // perturbed by numerical rounding: here down, as we always go higher
-  const double factor =
-      ceil((double)getGridPointsPerAxis()*(offset/length)
-          -std::numeric_limits<double>::epsilon()*1.e4);
-  return begin[axis]+factor*getDeltaPerAxis(axis);
-}
-
 void SamplingGrid::setWindowSize(
     const double _begin_window[3],

src/Fragmentation/Summation/SetValues/SamplingGrid.hpp

@@ -362 +362 @@
   void setWindowSize(const double _begin_window[3], const double _end_window[3]);
 
-  /** Helper function to get point at grid point for given \a axis and less than value.
-   *
-   * @param value value to find nearest grid point to
-   * @param axis axis of the value
-   * @return nearest lower grid point
-   */
-  double getNearestLowerGridPoint(
-      const double value, const size_t axis) const;
-
-  /** Helper function to get point at grid point for given \a axis and greater than value.
-   *
-   * @param value value to find nearest grid point to
-   * @param axis axis of the value
-   * @return nearest lower grid point
-   */
-  double getNearestHigherGridPoint(
-      const double value, const size_t axis) const;
-
 public:
   /// We do not store the whole grid if many entries are actually zero

src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp

@@ -101 +101 @@
 
 
+double SamplingGridProperties::getNearestLowerGridPoint(
+    const double value, const size_t axis) const
+{
+  const double length = getTotalLengthPerAxis(axis);
+  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
+    return begin[axis];
+  if ((value - end[axis]) > -std::numeric_limits<double>::epsilon()*1.e4)
+    return end[axis];
+  const double offset = value - begin[axis];
+  if (offset < std::numeric_limits<double>::epsilon()*1.e4)
+    return begin[axis];
+  // modify value a little if value actually has been on a grid point but
+  // perturbed by numerical rounding: here up, as we always go lower
+  const double factor =
+      floor((double)getGridPointsPerAxis()*(offset/length)
+          +std::numeric_limits<double>::epsilon()*1.e4);
+  return begin[axis]+factor*getDeltaPerAxis(axis);
+}
+
+double SamplingGridProperties::getNearestHigherGridPoint(
+    const double value, const size_t axis) const
+{
+  const double length = getTotalLengthPerAxis(axis);
+  if ((fabs(length) < std::numeric_limits<double>::epsilon()) || (getGridPointsPerAxis() == 0))
+    return end[axis];
+  if ((value - end[axis]) > -std::numeric_limits<double>::epsilon()*1.e4)
+    return end[axis];
+  const double offset = value - begin[axis];
+  if (offset < std::numeric_limits<double>::epsilon()*1.e4)
+    return begin[axis];
+  // modify value a little if value actually has been on a grid point but
+  // perturbed by numerical rounding: here down, as we always go higher
+  const double factor =
+      ceil((double)getGridPointsPerAxis()*(offset/length)
+          -std::numeric_limits<double>::epsilon()*1.e4);
+  return begin[axis]+factor*getDeltaPerAxis(axis);
+}
+
+
 template<> SamplingGridProperties ZeroInstance<SamplingGridProperties>()
 {

src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp

@@ -112 +112 @@
   const double getDeltaPerAxis(const size_t axis) const;
 
+  /** Helper function to get point at grid point for given \a axis and less than value.
+   *
+   * @param value value to find nearest grid point to
+   * @param axis axis of the value
+   * @return nearest lower grid point
+   */
+  double getNearestLowerGridPoint(
+      const double value, const size_t axis) const;
+
+  /** Helper function to get point at grid point for given \a axis and greater than value.
+   *
+   * @param value value to find nearest grid point to
+   * @param axis axis of the value
+   * @return nearest lower grid point
+   */
+  double getNearestHigherGridPoint(
+      const double value, const size_t axis) const;
 
 public: