Changeset c93e58 for src/FunctionApproximation/Extractors.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/Extractors.cpp (modified) (2 diffs)

src/FunctionApproximation/Extractors.cpp

@@ -59 +59 @@
 Extractors::gatherAllSymmetricDistanceArguments(
     const Fragment::positions_t& positions,
-    const Fragment::charges_t& charges,
+    const Fragment::atomicnumbers_t& atomicnumbers,
     const size_t globalid)
 {
@@ -76 +76 @@
       arg.distance = firsttemp.distance(secondtemp);
       arg.types = std::make_pair(
-          charges[ std::distance(positions.begin(), firstpositer) ],
-          charges[ std::distance(positions.begin(), secondpositer) ]
+          (int)atomicnumbers[ std::distance(positions.begin(), firstpositer) ],
+          (int)atomicnumbers[ std::distance(positions.begin(), secondpositer) ]
           );
       arg.indices = std::make_pair(