We don't serialise NeutronWeights, XRayWeights, or AtomTypeMix any more.

Author: Tristan Youngs

src/classes/atomTypeMix.cpp

@@ -11,7 +11,6 @@
 #include <algorithm>
 #include <utility>
 
-
 void AtomTypeMix::operator=(const AtomTypeMix &source) { types_ = source.types_; }
 
 AtomTypeData &AtomTypeMix::operator[](int n) { return types_[n]; }
@@ -225,64 +224,3 @@ void AtomTypeMix::print() const
         Messenger::print("  -----------------------------------------------------------------\n");
     }
 }
-
-/*
- * Serialisation
- */
-
-// Read data through specified LineParser
-bool AtomTypeMix::deserialise(LineParser &parser, const CoreData &coreData)
-{
-    types_.clear();
-
-    if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
-        return false;
-    auto nItems = parser.argi(0);
-    for (auto n = 0; n < nItems; ++n)
-    {
-        // Line Contains: AtomType name, population, fraction, boundCoherent, and nIsotopes
-        if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
-            return false;
-        auto atomType = coreData.findAtomType(parser.argsv(0));
-        if (!atomType)
-            return Messenger::error("Could not find atom type {}.", parser.argsv(0));
-        auto population = parser.argd(1);
-        auto fraction = parser.argd(2);
-        auto boundCoherent = parser.argd(3);
-        auto nIsotopes = parser.argi(4);
-
-        // Create AtomTypeData
-        auto &atd = types_.emplace_back(atomType.get(), population, fraction, boundCoherent);
-
-        // For each of the nIsotopes, read (and check) A, population, and fraction
-        for (auto i = 0; i < nIsotopes; ++i)
-        {
-            if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
-                return false;
-            auto isotope = Sears91::isotope(atomType->Z(), parser.argi(0));
-            atd.setIsotope(isotope, parser.argd(1), parser.argd(2));
-        }
-    }
-
-    return true;
-}
-
-// Write data through specified LineParser
-bool AtomTypeMix::serialise(LineParser &parser) const
-{
-    if (!parser.writeLineF("{}  # nItems\n", types_.size()))
-        return false;
-    for (auto &atd : types_)
-    {
-        // Line Contains: AtomType name, population, fraction, boundCoherent, and nIsotopes
-        if (!parser.writeLineF("{} {} {} {} {}\n", atd.atomTypeName(), atd.population(), atd.fraction(), atd.boundCoherent(),
-                               atd.isotopeData().size()))
-            return false;
-        // For each isotope write A, population, and fraction
-        for (const auto &topeData : atd.isotopeData())
-            if (!parser.writeLineF("{} {} {}\n", Sears91::A(topeData.isotope()), topeData.population(), topeData.fraction()))
-                return false;
-    }
-
-    return true;
-}

src/classes/atomTypeMix.h

@@ -69,13 +69,4 @@ class AtomTypeMix
     OptionalReferenceWrapper<const AtomTypeData> atomTypeData(const AtomType *atomType) const;
     // Print AtomType populations
     void print() const;
-
-    /*
-     * Serialisation
-     */
-    public:
-    // Read data through specified LineParser
-    bool deserialise(LineParser &parser, const CoreData &coreData);
-    // Write data through specified LineParser
-    bool serialise(LineParser &parser) const;
 };

src/classes/neutronWeights.cpp

@@ -295,78 +295,3 @@ double NeutronWeights::boundCoherentAverageOfSquares() const { return boundCoher
 
 // Return whether the structure is valid (i.e. has been finalised)
 bool NeutronWeights::isValid() const { return valid_; }
-
-/*
- * Serialisation
- */
-
-// Read data through specified LineParser
-bool NeutronWeights::deserialise(LineParser &parser, const CoreData &coreData)
-{
-    clear();
-
-    // Read AtomTypeMix
-    if (!atomTypes_.deserialise(parser, coreData))
-        return false;
-
-    // Read isotopologue mixtures
-    isotopologueMixtures_.clear();
-    if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
-        return false;
-    auto nItems = parser.argi(0);
-    for (auto n = 0; n < nItems; ++n)
-    {
-        isotopologueMixtures_.emplace_back();
-        if (!isotopologueMixtures_.back().deserialise(parser, coreData))
-            return false;
-    }
-
-    // Read arrays using static methods in the relevant GenericItemContainer
-    if (!GenericItemDeserialiser::deserialise<Array2D<double>>(concentrationProducts_, parser))
-        return false;
-    if (!GenericItemDeserialiser::deserialise<Array2D<double>>(boundCoherentProducts_, parser))
-        return false;
-    if (!GenericItemDeserialiser::deserialise<Array2D<double>>(weights_, parser))
-        return false;
-    if (!GenericItemDeserialiser::deserialise<Array2D<double>>(intramolecularWeights_, parser))
-        return false;
-
-    // Read averages
-    if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
-        return false;
-    boundCoherentAverageOfSquares_ = parser.argd(0);
-    boundCoherentSquareOfAverage_ = parser.argd(1);
-
-    return true;
-}
-
-// Write data through specified LineParser
-bool NeutronWeights::serialise(LineParser &parser) const
-{
-    // Write AtomTypeMix
-    if (!atomTypes_.serialise(parser))
-        return false;
-
-    // Write isotopologue mixtures
-    if (!parser.writeLineF("{}  # nItems\n", isotopologueMixtures_.size()))
-        return false;
-    for (auto &topes : isotopologueMixtures_)
-        if (!topes.serialise(parser))
-            return false;
-
-    // Write arrays using static methods in the relevant GenericItemContainer
-    if (!GenericItemSerialiser::serialise<Array2D<double>>(concentrationProducts_, parser))
-        return false;
-    if (!GenericItemSerialiser::serialise<Array2D<double>>(boundCoherentProducts_, parser))
-        return false;
-    if (!GenericItemSerialiser::serialise<Array2D<double>>(weights_, parser))
-        return false;
-    if (!GenericItemSerialiser::serialise<Array2D<double>>(intramolecularWeights_, parser))
-        return false;
-
-    // Write averages
-    if (!parser.writeLineF("{} {}\n", boundCoherentAverageOfSquares_, boundCoherentSquareOfAverage_))
-        return false;
-
-    return true;
-}

src/classes/neutronWeights.h

@@ -90,13 +90,4 @@ class NeutronWeights
     double boundCoherentAverageOfSquares() const;
     // Return whether the structure is valid (i.e. has been finalised)
     bool isValid() const;
-
-    /*
-     * Serialisation
-     */
-    public:
-    // Read data through specified LineParser
-    bool deserialise(LineParser &parser, const CoreData &coreData);
-    // Write data through specified LineParser
-    bool serialise(LineParser &parser) const;
 };

src/classes/xRayWeights.cpp

@@ -258,38 +258,3 @@ std::vector<double> XRayWeights::boundCoherentAverageOfSquares(const std::vector
 
 // Return whether the structure is valid (i.e. has been finalised)
 bool XRayWeights::isValid() const { return valid_; }
-
-/*
- * Serialisation
- */
-
-// Read data through specified LineParser
-bool XRayWeights::deserialise(LineParser &parser, const CoreData &coreData)
-{
-    clear();
-
-    // Read form factor dataset to use
-    if (parser.getArgsDelim() != LineParser::Success)
-        return false;
-    formFactors_ = XRayFormFactors::xRayFormFactorData().enumeration(parser.argsv(0));
-
-    // Read AtomTypeMix
-    if (!atomTypeMix_.deserialise(parser, coreData))
-        return false;
-
-    return finalise(formFactors_);
-}
-
-// Write data through specified LineParser
-bool XRayWeights::serialise(LineParser &parser) const
-{
-    // Write x-ray form factor dataset
-    if (!parser.writeLineF("{}\n", XRayFormFactors::xRayFormFactorData().keyword(formFactors_)))
-        return false;
-
-    // Write AtomTypeMix
-    if (!atomTypeMix_.serialise(parser))
-        return false;
-
-    return true;
-}

src/classes/xRayWeights.h

@@ -97,13 +97,4 @@ class XRayWeights
     std::vector<double> boundCoherentAverageOfSquares(const std::vector<double> &Q) const;
     // Return whether the structure is valid (i.e. has been finalised)
     bool isValid() const;
-
-    /*
-     * Serialisation
-     */
-    public:
-    // Read data through specified LineParser
-    bool deserialise(LineParser &parser, const CoreData &coreData);
-    // Write data through specified LineParser
-    bool serialise(LineParser &parser) const;
 };

src/items/deserialisers.cpp

@@ -174,15 +174,13 @@ GenericItemDeserialiser::GenericItemDeserialiser()
             }
             return true;
         });
-    registerDeserialiser<AtomTypeMix>(simpleDeserialiseCore<AtomTypeMix>);
     registerDeserialiser<Data1D>(simpleDeserialise<Data1D>);
     registerDeserialiser<Data2D>(simpleDeserialise<Data2D>);
     registerDeserialiser<Data3D>(simpleDeserialise<Data3D>);
     registerDeserialiser<Histogram1D>(simpleDeserialise<Histogram1D>);
     registerDeserialiser<Histogram2D>(simpleDeserialise<Histogram2D>);
     registerDeserialiser<Histogram3D>(simpleDeserialise<Histogram3D>);
     registerDeserialiser<IntegerHistogram1D>(simpleDeserialise<IntegerHistogram1D>);
-    registerDeserialiser<NeutronWeights>(simpleDeserialiseCore<NeutronWeights>);
     registerDeserialiser<PartialSet>(simpleDeserialiseCore<PartialSet>);
     registerDeserialiser<PartialSetAccumulator>(simpleDeserialise<PartialSetAccumulator>);
     registerDeserialiser<PotentialSet>(simpleDeserialiseCore<PotentialSet>);
@@ -207,7 +205,6 @@ GenericItemDeserialiser::GenericItemDeserialiser()
             v = parser.arg3d(0);
             return true;
         });
-    registerDeserialiser<XRayWeights>(simpleDeserialiseCore<XRayWeights>);
 
     // Containers of Custom Classes
     registerDeserialiser<std::vector<BraggReflection>>(vectorDeserialise<BraggReflection>);

src/items/serialisers.cpp

@@ -112,15 +112,13 @@ GenericItemSerialiser::GenericItemSerialiser()
                     return false;
             return true;
         });
-    registerSerialiser<AtomTypeMix>(simpleSerialise<AtomTypeMix>);
     registerSerialiser<Data1D>(simpleSerialise<Data1D>);
     registerSerialiser<Data2D>(simpleSerialise<Data2D>);
     registerSerialiser<Data3D>(simpleSerialise<Data3D>);
     registerSerialiser<Histogram1D>(simpleSerialise<Histogram1D>);
     registerSerialiser<Histogram2D>(simpleSerialise<Histogram2D>);
     registerSerialiser<Histogram3D>(simpleSerialise<Histogram3D>);
     registerSerialiser<IntegerHistogram1D>(simpleSerialise<IntegerHistogram1D>);
-    registerSerialiser<NeutronWeights>(simpleSerialise<NeutronWeights>);
     registerSerialiser<PartialSet>(simpleSerialise<PartialSet>);
     registerSerialiser<PartialSetAccumulator>(simpleSerialise<PartialSetAccumulator>);
     registerSerialiser<PotentialSet>(simpleSerialise<PotentialSet>);
@@ -133,7 +131,6 @@ GenericItemSerialiser::GenericItemSerialiser()
             const auto &v = std::any_cast<const Vector3i &>(a);
             return parser.writeLineF("{}  {}  {}\n", v.x, v.y, v.z);
         });
-    registerSerialiser<XRayWeights>(simpleSerialise<XRayWeights>);
 
     // Containers of Custom Classes
     registerSerialiser<std::vector<BraggReflection>>(vectorSerialise<BraggReflection>);

src/modules/neutronSQ/process.cpp

@@ -183,9 +183,8 @@ Module::ExecutionResult NeutronSQModule::process(Dissolve &dissolve)
     }
     const auto &unweightedSQ = dissolve.processingModuleData().value<PartialSet>("UnweightedSQ", sourceSQ_->name());
 
-    // Calculate and store weights
-    auto &weights =
-        dissolve.processingModuleData().realise<NeutronWeights>("FullWeights", name_, GenericItem::InRestartFileFlag);
+    // Calculate weights
+    NeutronWeights weights;
     calculateWeights(rdfModule, weights);
     Messenger::print("Isotopologue and isotope composition:\n\n");
     weights.print();

src/nodes/neutronSQ/process.cpp

@@ -41,11 +41,7 @@ NodeConstants::ProcessResult NeutronSQNode::process()
     // Get the real species populations from the input unweightedSQ
     auto &realSpeciesPopulations = unweightedSQ_->realSpeciesPopulations();
 
-    // Calculate and store weights_
-    /*
-    auto& weights_ = dissolve.processingModuleData().realise<NeutronWeights>("FullWeights", name(),
-        GenericItem::InRestartFileFlag);
-    */
+    // Calculate weights
     calculateWeights(realSpeciesPopulations);
     message("Isotopologue and isotope composition:\n\n");
     weights_.print();