Changeset c93e58 for src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp

Timestamp:

Oct 2, 2016, 2:03:57 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPotential_needs_atomicnumbers

Children:

be20db

Parents:

6ffdf2

Message:

FIX: TrainingData used charges instead of atomic numbers to recognize fragments.

• this only works if we do not DoSampleValenceOnly. Otherwise charges are no longer directly associable with the atomic number of the nuclei.
• Extractors::gatherAllSymmetricDistanceArguments now needs atomicnumbers instead of charges.
• TESTFIX: needed to adapt ExtractorsUnitTest.

File:

• src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp (modified) (1 diff)

src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp

@@ -85 +85 @@
 
   // create charges
-  Fragment::charges_t charges;
-  charges += 6., 6., 1., 1., 1.;
+  Fragment::atomicnumbers_t atomicnumbers;
+  atomicnumbers += 6, 6, 1, 1, 1;
 
   // create distances
   FunctionModel::arguments_t args =
-      Extractors::gatherAllSymmetricDistances(positions, charges, 0);
+      Extractors::gatherAllSymmetricDistances(positions, atomicnumbers, 0);
   CPPUNIT_ASSERT_EQUAL( (size_t)(5*4/2), args.size() );