Changeset f433ec for src/Dynamics/unittests/BondVectorsUnitTest.cpp

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:

07d4b1

Parents:

7b4e67

git-author:

Frederik Heber <frederik.heber@…> (07/18/17 22:24:12)

git-committer:

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

Message:

We now obtain weights via levmar minimization.

• this should yield the best possible weights within the interval of [1/n,1.].
• note that we cannot always get an exact solution because of this constraint.

File:

• src/Dynamics/unittests/BondVectorsUnitTest.cpp (modified) (2 diffs)

src/Dynamics/unittests/BondVectorsUnitTest.cpp ¶

@@ -197 +197 @@
   CPPUNIT_ASSERT( fabs(weight_sum - 1.) < MYEPSILON );
   // check weight
-  CPPUNIT_ASSERT_EQUAL( weights[0], 1. );
+  CPPUNIT_ASSERT( fabs(weight_sum - 1.) < 1e-10 );
 }
 
@@ -289 +289 @@
   // 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 );
-}
+  // check sum of weights
+  const double weight_sum = std::accumulate(weights.begin(), weights.end(), 0.);
+  CPPUNIT_ASSERT( fabs(weights[0] - .372244) < 1e-6 );
+  CPPUNIT_ASSERT( fabs(weights[1] - .529694) < 1e-6 );
+  CPPUNIT_ASSERT( fabs(weights[2] - .2) < 1e-6 );
+  CPPUNIT_ASSERT( fabs(weights[3] - .248464) < 1e-6 );
+  CPPUNIT_ASSERT( fabs(weights[4] - .248464) < 1e-6 );
+}