Changeset 7b4e67

Timestamp:

Apr 10, 2018, 6:43:30 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

f433ec

Parents:

c1c6cb

git-author:

Frederik Heber <frederik.heber@…> (06/29/17 15:46:02)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:30)

Message:

Added failing weights test case to BondVectors.

• TESTFIX: Marked BondVectorsUnitTest as XFAIL in consequence.

Location:

src/Dynamics/unittests

Files:

• BondVectorsUnitTest.cpp (modified) (3 diffs)
• BondVectorsUnitTest.hpp (modified) (2 diffs)
• Makefile.am (modified) (1 diff)

src/Dynamics/unittests/BondVectorsUnitTest.cpp

@@ -67 +67 @@
   // failing asserts should be thrown
   ASSERT_DO(Assert::Throw);
+
+  setVerbosity(4);
 
   // create an atom
@@ -258 +260 @@
   // calculate weights
   BondVectors::weights_t weights = bv->getWeightsForAtomAtStep(*atoms[center], WorldTime::getTime());
-  LOG(2, "DEBUG: triangle weights are " << weights);
+  LOG(2, "DEBUG: Triangle weights are " << weights);
   // check number of weights
   CPPUNIT_ASSERT_EQUAL( weights.size(), (size_t)3 );
@@ -265 +267 @@
   CPPUNIT_ASSERT( fabs(weight_sum - 2.) < 1e-10 );
 }
+
+/** Test whether calculating weights works on complex config
+ *
+ */
+void BondVectorsTest::weights_complexTest()
+{
+  // gather atoms
+  atomvector += atoms[center], atoms[left], atoms[right], atoms[top], atoms[topright], atoms [bottomright];
+  // create bonds
+  bondvector +=
+      atoms[center]->addBond(atoms[left]),
+      atoms[center]->addBond(atoms[right]),
+      atoms[center]->addBond(atoms[top]),
+      atoms[center]->addBond(atoms[topright]),
+      atoms[center]->addBond(atoms[bottomright]);
+  // prepare bondvectors
+  bv->setFromAtomRange< std::vector<atom *> >(atomvector.begin(), atomvector.end(), WorldTime::getTime());
+  // calculate weights
+  BondVectors::weights_t weights = bv->getWeightsForAtomAtStep(*atoms[center], WorldTime::getTime());
+  LOG(2, "DEBUG: Complex weights are " << weights);
+  // check number of weights
+  CPPUNIT_ASSERT_EQUAL( weights.size(), (size_t)5 );
+  // check sum of weights: one linear independent, two dependent vectors = 1 + 2*0.5
+  const double weight_sum = std::accumulate(weights.begin(), weights.end(), 0.);
+  CPPUNIT_ASSERT( fabs(weight_sum - 2.) < 1e-10 );
+}

src/Dynamics/unittests/BondVectorsUnitTest.hpp

@@ -35 +35 @@
     CPPUNIT_TEST ( weights_rightangleTest );
     CPPUNIT_TEST ( weights_triangleTest );
+    CPPUNIT_TEST ( weights_complexTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -45 +46 @@
       void weights_rightangleTest();
       void weights_triangleTest();
+      void weights_complexTest();
 
 private:

src/Dynamics/unittests/Makefile.am

@@ -10 +10 @@
 DYNAMICSTESTS = \
   BondVectorsUnitTest
+
+XFAIL_TESTS += BondVectorsUnitTest
   
 TESTS += $(DYNAMICSTESTS)