Changeset c93e58 for src/FunctionApproximation/Extractors.hpp

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/Extractors.hpp (modified) (4 diffs)

src/FunctionApproximation/Extractors.hpp

@@ -69 +69 @@
    *
    * \param positions all nuclei positions
-   * \param charges all nuclei charges
+   * \param atomicNumber all nuclei atomic numbers
    * \param globalid index to associated in argument_t with
    * \return vector of argument_ , each with a distance
@@ -76 +76 @@
   gatherAllSymmetricDistanceArguments(
       const Fragment::positions_t& positions,
-      const Fragment::charges_t& charges,
+      const Fragment::atomicnumbers_t& atomicnumbers,
       const size_t globalid);
 
@@ -83 +83 @@
    *
    * \param positions all nuclei positions
-   * \param charges all nuclei charges
+   * \param atomicNumber all nuclei atomic numbers
    * \param index index refers to the index within the global set of configurations
    * \return vector of of argument_t containing all found distances
@@ -89 +89 @@
   inline FunctionModel::arguments_t gatherAllSymmetricDistances(
       const Fragment::positions_t& positions,
-      const Fragment::charges_t& charges,
+      const Fragment::atomicnumbers_t& atomicnumbers,
       const size_t index
       ) {
     // get distance out of Fragment
-    return gatherAllSymmetricDistanceArguments(positions, charges, index);
+    return gatherAllSymmetricDistanceArguments(positions, atomicnumbers, index);
   }