Use the current mass instead of massA in density fitting code.

When using masses to determine the weights of the spread amplitudes,
massA instead of the correct massT was used. This commit fixes this
behavior.

refs #2282

Change-Id: I58deb14b4b45c122ab3c9caf3f6b76c89f9ae739

diff --git a/src/gromacs/applied_forces/densityfittingamplitudelookup.cpp b/src/gromacs/applied_forces/densityfittingamplitudelookup.cpp
index d8bfb95b0bbd1f0f3cfe30faabdc24aacca075ac..f05a1d6f353034a99ccf6181ae9dcdd0a8a60873 100644 (file)
--- a/src/gromacs/applied_forces/densityfittingamplitudelookup.cpp
+++ b/src/gromacs/applied_forces/densityfittingamplitudelookup.cpp
@@ -159,7 +159,7 @@ const std::vector<real> &MassesAsAmplitudes::operator()(const t_mdatoms    &atom
     }
 
     std::transform(std::begin(localIndex), std::end(localIndex), std::begin(amplitude_),
-                   [&atoms](gmx::index index) { return atoms.massA[index]; });
+                   [&atoms](gmx::index index) { return atoms.massT[index]; });
     return amplitude_;
 }
 

diff --git a/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp b/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp
index adf2e686dfef438e995fba1385faa2fe70c50d22..7fb4b6f9be9a89618cdb07851687b9dddcb6a83f 100644 (file)
--- a/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp
+++ b/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp
@@ -58,7 +58,7 @@ class DensityFittingAmplitudeLookupTest : public ::testing::Test
         DensityFittingAmplitudeLookupTest()
         {
             atoms_.nr      = numberOfAtoms_;
-            atoms_.massA   = masses_.data();
+            atoms_.massT   = masses_.data();
             atoms_.chargeA = charges_.data();
         }
     protected: