Changeset cb30d9 for src/Fragmentation/Summation

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:

06653a

Parents:

ca4b372

git-author:

Frederik Heber <heber@…> (06/06/16 14:28:05)

git-committer:

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

Message:

Extended SamplingGridProperties::isCompatible() to allow more finely resolved grids, added ::isEquivalent().

• isEquivalent contains the old check and we replaced isCompatible() by it.

Location:

src/Fragmentation/Summation/SetValues

Files:

• SamplingGrid.cpp (modified) (3 diffs)
• SamplingGridProperties.cpp (modified) (2 diffs)
• SamplingGridProperties.hpp (modified) (2 diffs)
• unittests/SamplingGridPropertiesUnitTest.cpp (modified) (2 diffs)
• unittests/SamplingGridPropertiesUnitTest.hpp (modified) (2 diffs)
• unittests/SamplingGridUnitTest.cpp (modified) (2 diffs)
• unittests/SamplingGridUnitTest.hpp (modified) (2 diffs)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -158 +158 @@
 {
   // check that grids are compatible
-  if (isCompatible(other)) {
+  if (isEquivalent(other)) {
     /// get minimum of window
     double min_begin_window[NDIM];
@@ -199 +199 @@
 {
   /// check that grids are compatible
-  if (isCompatible(other)) {
+  if (isEquivalent(other)) {
     /// get maximum of window
     double max_begin_window[NDIM];
@@ -259 +259 @@
 double SamplingGrid::integral(const SamplingGrid &weight) const
 {
-  if (isCompatible(weight)) {
+  if (isEquivalent(weight)) {
     const double volume_element = getVolume()/(double)getTotalGridPoints();
     double int_value = 0.;

src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp

@@ -141 +141 @@
 }
 
-int SamplingGridProperties::getSurplusLevel(const SamplingGridProperties &_props) const
+double SamplingGridProperties::getSurplusLevel(const SamplingGridProperties &_props) const
 {
   static const double log_two = log(2.);
@@ -154 +154 @@
   //!> 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);
+  return surplus_level;
+}
+
+bool SamplingGridProperties::isCompatible(const SamplingGridProperties &_props) const
+{
+  // only equally sized or finer grids are compatible: we only downsample
+  const double surplus_level = getSurplusLevel(_props);
+  if (fabs(surplus_level - round(surplus_level)) > std::numeric_limits<double>::epsilon()*1e4)
+    return false;
+  if (level > (_props.level+surplus_level))
+    return false;
+  // check whether grid point corners coincide
+  for (size_t i=0;i<NDIM;++i) {
+    const double lowercorner = getNearestLowerGridPoint(_props.begin[i], i);
+    if (fabs(lowercorner - _props.begin[i]) > std::numeric_limits<double>::epsilon()*1e4)
+      return false;
+    const double uppercorner = getNearestHigherGridPoint(_props.end[i], i);
+    if (fabs(uppercorner - _props.end[i]) > std::numeric_limits<double>::epsilon()*1e4)
+      return false;
+  }
+  return true;
 }
 

src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp

@@ -56 +56 @@
    * \return true - are compatible, false - else
    */
-  bool isCompatible(const SamplingGridProperties &_props) const
+  bool isCompatible(const SamplingGridProperties &_props) const;
+
+  /** Checks whether another instance is equivalent with this one, i.e. they have
+   * the same grid.
+   *
+   * \param _props other properties to check against
+   * \return true - are compatible, false - else
+   */
+  bool isEquivalent(const SamplingGridProperties &_props) const
   {
-    return level == _props.level;
+    return (*this) == _props;
   }
 
@@ -140 +148 @@
    *
    * \param _props other grid to compare extension to
-   * \return surplus levels
+   * \return surplus levels, may be fractional
    */
-  int getSurplusLevel(const SamplingGridProperties &_props) const;
+  double getSurplusLevel(const SamplingGridProperties &_props) const;
 
 public:

src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp

@@ -75 +75 @@
 }
 
-/** UnitTest for isCompatible()
+/** UnitTest for isEquivalent()
  */
-void SamplingGridPropertiesTest::isCompatible_Test()
+void SamplingGridPropertiesTest::isEquivalent_Test()
 {
   const double begin[3] = { 0., 0., 0. };
@@ -91 +91 @@
 
   // only checks for same level
+  CPPUNIT_ASSERT( props->isEquivalent(*props) );
+  CPPUNIT_ASSERT( props->isEquivalent(sameprops) );
+  CPPUNIT_ASSERT( sameprops.isEquivalent(*props) );
+  CPPUNIT_ASSERT( !props->isEquivalent(otherprops) );
+  CPPUNIT_ASSERT( !otherprops.isEquivalent(*props) );
+  CPPUNIT_ASSERT( !props->isEquivalent(anotherprops) );
+  CPPUNIT_ASSERT( !anotherprops.isEquivalent(*props) );
+  CPPUNIT_ASSERT( !props->isEquivalent(moreotherprops) );
+  CPPUNIT_ASSERT( !moreotherprops.isEquivalent(*props) );
+}
+
+/** UnitTest for isCompatible()
+ */
+void SamplingGridPropertiesTest::isCompatible_Test()
+{
+  const double begin[3] = { 0., 0., 0. };
+  const double otherbegin[3] = { .5, .5, .5 };
+  const double end[3] = { 1., 1., 1. };
+  const double otherend[3] = { 2., 2., 2. };
+
+  // create other props
+  SamplingGridProperties sameprops(begin, end, 2); // same
+  SamplingGridProperties secondhalf(otherbegin, end, 2); // second half
+  SamplingGridProperties goingbeyond(begin, otherend, 2); // going beyond
+  SamplingGridProperties finerlevel(begin, end, 4); // same but different level
+
+  // only checks for same level
   CPPUNIT_ASSERT( props->isCompatible(*props) );
   CPPUNIT_ASSERT( props->isCompatible(sameprops) );
   CPPUNIT_ASSERT( sameprops.isCompatible(*props) );
-  CPPUNIT_ASSERT( props->isCompatible(otherprops) );
-  CPPUNIT_ASSERT( otherprops.isCompatible(*props) );
-  CPPUNIT_ASSERT( props->isCompatible(anotherprops) );
-  CPPUNIT_ASSERT( anotherprops.isCompatible(*props) );
-  CPPUNIT_ASSERT( !props->isCompatible(moreotherprops) );
-  CPPUNIT_ASSERT( !moreotherprops.isCompatible(*props) );
+  CPPUNIT_ASSERT( props->isCompatible(secondhalf) );
+  CPPUNIT_ASSERT( !secondhalf.isCompatible(*props) );
+  CPPUNIT_ASSERT( !props->isCompatible(goingbeyond) );
+  CPPUNIT_ASSERT( goingbeyond.isCompatible(*props) );
+  CPPUNIT_ASSERT( props->isCompatible(finerlevel) );
+  CPPUNIT_ASSERT( !finerlevel.isCompatible(*props) );
 }
 

src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.hpp

@@ -24 +24 @@
 {
     CPPUNIT_TEST_SUITE( SamplingGridPropertiesTest) ;
+    CPPUNIT_TEST ( isEquivalent_Test );
     CPPUNIT_TEST ( isCompatible_Test );
     CPPUNIT_TEST ( equality_Test );
@@ -32 +33 @@
       void setUp();
       void tearDown();
+      void isEquivalent_Test();
       void isCompatible_Test();
       void equality_Test();

src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp

@@ -89 +89 @@
 }
 
-/** UnitTest on compatible combination of props and values
- */
-void SamplingGridTest::compatibleGrids_Test()
+/** UnitTest on equivalent combination of props and values
+ */
+void SamplingGridTest::equivalentGrids_Test()
 {
   // check illegal grid
   const double begin[NDIM] = { 0., 0., 0. };
-  const double end[NDIM] = { 2., 2., 2. };
+  const double end[NDIM] = { 1., 1., 1. };
   SamplingGridProperties illegal_props(begin, end, 5);
   SamplingGridProperties legal_props(begin, end, 2);
+  CPPUNIT_ASSERT( !grid->isEquivalent(illegal_props) );
+  CPPUNIT_ASSERT( grid->isEquivalent(legal_props) );
+  SamplingGrid::sampledvalues_t illegal_values;
+  for (size_t i=0; i< NUMBEROFSAMPLES(1); ++i)
+    illegal_values += 1.5;
+  SamplingGrid::sampledvalues_t legal_values;
+  for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
+    legal_values += 1.5;
+#ifndef NDEBUG
+  // throws because props and size of illegal_values don't match
+  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
+  CPPUNIT_ASSERT_THROW( SamplingGrid illegal_grid(illegal_props, illegal_values), Assert::AssertionFailure );
+  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
+  CPPUNIT_ASSERT_THROW( SamplingGrid illegal_grid(legal_props, illegal_values), Assert::AssertionFailure );
+  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
+  CPPUNIT_ASSERT_THROW( SamplingGrid illegal_grid(illegal_props, legal_values), Assert::AssertionFailure );
+#endif
+  // check that grid is still the same
+  for (SamplingGrid::sampledvalues_t::const_iterator iter = grid->sampled_grid.begin();
+      iter != grid->sampled_grid.end(); ++iter)
+    CPPUNIT_ASSERT_EQUAL( grid_value, *iter );
+}
+
+/** UnitTest on compatible combination of props and values
+ */
+void SamplingGridTest::compatibleGrids_Test()
+{
+  // check illegal grid
+  const double begin[NDIM] = { 0., 0., 0. };
+  const double end[NDIM] = { 1., 1., 1. };
+  const double otherend[NDIM] = { 2.5, 2.5, 2.5 };
+  SamplingGridProperties illegal_props(begin, otherend, 5);
+  SamplingGridProperties legal_props(begin, end, 3);
   CPPUNIT_ASSERT( !grid->isCompatible(illegal_props) );
   CPPUNIT_ASSERT( grid->isCompatible(legal_props) );
@@ -143 +176 @@
   SamplingGrid default_grid(legal_props);
   // note that we always construct a temporary SamplingGrid from given props
-  CPPUNIT_ASSERT( default_grid.isCompatible(illegal_begin_props) == default_grid.isCongruent(illegal_begin_props));
-  CPPUNIT_ASSERT( default_grid.isCompatible(illegal_end_props) == default_grid.isCongruent(illegal_end_props));
-  CPPUNIT_ASSERT( default_grid.isCompatible(illegal_level_props) == default_grid.isCongruent(illegal_level_props));
-  CPPUNIT_ASSERT( default_grid.isCompatible(legal_props) == default_grid.isCongruent(legal_props) );
+  CPPUNIT_ASSERT( default_grid.isEquivalent(illegal_begin_props) == default_grid.isCongruent(illegal_begin_props));
+  CPPUNIT_ASSERT( default_grid.isEquivalent(illegal_end_props) == default_grid.isCongruent(illegal_end_props));
+  CPPUNIT_ASSERT( default_grid.isEquivalent(illegal_level_props) == default_grid.isCongruent(illegal_level_props));
+  CPPUNIT_ASSERT( default_grid.isEquivalent(legal_props) == default_grid.isCongruent(legal_props) );
 
   default_grid.setWindowSize(begin, end);

src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.hpp

@@ -24 +24 @@
 {
     CPPUNIT_TEST_SUITE( SamplingGridTest) ;
+    CPPUNIT_TEST ( equivalentGrids_Test );
     CPPUNIT_TEST ( compatibleGrids_Test );
     CPPUNIT_TEST ( operatorPlusEqual_Test );
@@ -42 +43 @@
       void setUp();
       void tearDown();
+      void equivalentGrids_Test();
       void compatibleGrids_Test();
       void isCongruent_Test();