Consistently change densityfitting spreading weight to charge

In the mdp options, the density-guided-simulation-atom-spreading weight
has been changed from charges to "charge" but within the code and in an
.mdp file comment the plural charges was still used. Changed now all
over to make this consistent.

refs #2282

Change-Id: I055743c8301e4ad18ceed5670c62be0a93c2d5f1

diff --git a/src/gromacs/applied_forces/densityfittingamplitudelookup.cpp b/src/gromacs/applied_forces/densityfittingamplitudelookup.cpp
index f05a1d6f353034a99ccf6181ae9dcdd0a8a60873..04c56616adc317bc298fc853c6305d0ccecc31fe 100644 (file)
--- a/src/gromacs/applied_forces/densityfittingamplitudelookup.cpp
+++ b/src/gromacs/applied_forces/densityfittingamplitudelookup.cpp
@@ -180,7 +180,7 @@ DensityFittingAmplitudeLookup::DensityFittingAmplitudeLookup(const DensityFittin
         case DensityFittingAmplitudeMethod::Mass:
             impl_ = std::make_unique<MassesAsAmplitudes>();
             break;
-        case DensityFittingAmplitudeMethod::Charges:
+        case DensityFittingAmplitudeMethod::Charge:
             impl_ = std::make_unique<ChargesAsAmplitudes>();
             break;
         default:

diff --git a/src/gromacs/applied_forces/densityfittingamplitudelookup.h b/src/gromacs/applied_forces/densityfittingamplitudelookup.h
index 3ce659a52bb98bfcef6b517ef19bb8c27d6e9827..b7aa8932eb21c2b447ce564a6554c950f068b315 100644 (file)
--- a/src/gromacs/applied_forces/densityfittingamplitudelookup.h
+++ b/src/gromacs/applied_forces/densityfittingamplitudelookup.h
@@ -59,9 +59,9 @@ namespace gmx
  */
 enum class DensityFittingAmplitudeMethod
 {
-    Unity,   //!< same spread amplitude, unity, for all atoms
-    Mass,    //!< atom mass is the spread amplitude
-    Charges, //!< partial charge determines the spread amplitude
+    Unity,  //!< same spread amplitude, unity, for all atoms
+    Mass,   //!< atom mass is the spread amplitude
+    Charge, //!< partial charge determines the spread amplitude
     Count
 };
 

diff --git a/src/gromacs/applied_forces/densityfittingoptions.cpp b/src/gromacs/applied_forces/densityfittingoptions.cpp
index 8137869837734f6f3dd4335b22568c6d65578ead..29d67fdadc5e87b2ee06826bcdff0233eb12f896 100644 (file)
--- a/src/gromacs/applied_forces/densityfittingoptions.cpp
+++ b/src/gromacs/applied_forces/densityfittingoptions.cpp
@@ -157,7 +157,7 @@ void DensityFittingOptions::buildMdpOutput(KeyValueTreeObjectBuilder *builder) c
                                                      c_densitySimilarityMeasureMethodNames[parameters_.similarityMeasureMethod_],
                                                      c_similarityMeasureTag_);
 
-        addDensityFittingMdpOutputValueComment(builder, "; Atom amplitude for spreading onto grid: unity, mass, or charges", c_amplitudeMethodTag_);
+        addDensityFittingMdpOutputValueComment(builder, "; Atom amplitude for spreading onto grid: unity, mass, or charge", c_amplitudeMethodTag_);
         addDensityFittingMdpOutputValue<std::string>(builder,
                                                      c_densityFittingAmplitudeMethodNames[parameters_.amplitudeLookupMethod_],
                                                      c_amplitudeMethodTag_);

diff --git a/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp b/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp
index 7fb4b6f9be9a89618cdb07851687b9dddcb6a83f..9a6804733b9f6ef4b04456b3c4bf3917adeb9dc5 100644 (file)
--- a/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp
+++ b/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp
@@ -77,9 +77,9 @@ TEST_F(DensityFittingAmplitudeLookupTest, Unity)
     EXPECT_EQ(lookupResult[1], 1);
 }
 
-TEST_F(DensityFittingAmplitudeLookupTest, Charges)
+TEST_F(DensityFittingAmplitudeLookupTest, Charge)
 {
-    DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Charges);
+    DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Charge);
     const auto                    lookupResult = lookup(atoms_, lookupIndices_);
     EXPECT_EQ(lookupResult[0], 30);
     EXPECT_EQ(lookupResult[1], 40);

diff --git a/src/gromacs/applied_forces/tests/densityfittingoptions.cpp b/src/gromacs/applied_forces/tests/densityfittingoptions.cpp
index dcfb80cd26740943a4e3043f8da429112a22c204..e4ef1186f002377bc573fec7ac35ade4c0a1682f 100644 (file)
--- a/src/gromacs/applied_forces/tests/densityfittingoptions.cpp
+++ b/src/gromacs/applied_forces/tests/densityfittingoptions.cpp
@@ -197,7 +197,7 @@ TEST_F(DensityFittingOptionsTest, OutputDefaultValuesWhenActive)
         "density-guided-simulation-group = protein\n"
         "; Similarity measure between densities: inner-product, or relative-entropy\n"
         "density-guided-simulation-similarity-measure = inner-product\n"
-        "; Atom amplitude for spreading onto grid: unity, mass, or charges\n"
+        "; Atom amplitude for spreading onto grid: unity, mass, or charge\n"
         "density-guided-simulation-atom-spreading-weight = unity\n"
         "density-guided-simulation-force-constant = 1e+09\n"
         "density-guided-simulation-gaussian-transform-spreading-width = 0.2\n"