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Fix EPSR Toml parsing #1694

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merged 2 commits into from
Nov 13, 2023
Merged

Fix EPSR Toml parsing #1694

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342e325
Store TOML top types as list
rprospero Nov 3, 2023
ae24f22
Mark EPSR tests as passing
rprospero Nov 3, 2023
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1 change: 1 addition & 0 deletions src/classes/atomType.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -92,6 +92,7 @@ SerialisedValue AtomType::serialise() const
{
SerialisedValue atomType;

atomType["name"] = name_;
atomType["z"] = Z_;
atomType["charge"] = charge_;
atomType["form"] = ShortRangeFunctions::forms().keyword(interactionPotential_.form());
Expand Down
10 changes: 5 additions & 5 deletions src/classes/serializablePairPotential.cpp
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Expand Up @@ -52,8 +52,7 @@ SerialisedValue SerializablePairPotential::serialise() const
pairPotentials["forceChargeSource"] = true;
if (atomTypeChargeSource_)
pairPotentials["includeCoulomb"] = true;
for (auto &atomType : atomTypes_)
pairPotentials["atomTypes"][atomType->name().data()] = atomType->serialise();
Serialisable::fromVector(atomTypes_, "atomTypes", pairPotentials);
return pairPotentials;
}

Expand All @@ -71,7 +70,8 @@ void SerializablePairPotential::deserialise(const SerialisedValue &node)
shortRangeTruncationScheme_ = PairPotential::shortRangeTruncationSchemes().deserialise(
toml::find_or<std::string>(node, "shortRangeTruncation", "Shifted"));

toMap(node, "atomTypes",
[this](const auto &name, const auto &data)
{ atomTypes_.emplace_back(std::make_unique<AtomType>(name))->deserialise(data); });
toVector(node, "atomTypes",
[this](const auto &data) {
atomTypes_.emplace_back(std::make_unique<AtomType>(toml::find<std::string>(data, "name")))->deserialise(data);
});
}
10 changes: 5 additions & 5 deletions tests/modules/epsr.cpp
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Expand Up @@ -58,7 +58,7 @@ class EPSRModuleTest : public ::testing::Test

TEST_F(EPSRModuleTest, Water3NInpA)
{
ASSERT_NO_THROW(systemTest.setUp<TomlFailure>("dissolve/input/epsr-water-inpa.txt"));
ASSERT_NO_THROW(systemTest.setUp("dissolve/input/epsr-water-inpa.txt"));
ASSERT_TRUE(systemTest.dissolve().iterate(1));

// Estimated Partials
Expand Down Expand Up @@ -107,7 +107,7 @@ TEST_F(EPSRModuleTest, Water3NInpA)

TEST_F(EPSRModuleTest, Water3NX)
{
ASSERT_NO_THROW(systemTest.setUp<TomlFailure>("dissolve/input/epsr-water-3n-x.txt"));
ASSERT_NO_THROW(systemTest.setUp("dissolve/input/epsr-water-3n-x.txt"));
ASSERT_TRUE(systemTest.dissolve().iterate(1));

// Test total neutron-weighted F(r)
Expand Down Expand Up @@ -138,7 +138,7 @@ TEST_F(EPSRModuleTest, Water3NX)

TEST_F(EPSRModuleTest, Benzene)
{
ASSERT_NO_THROW(systemTest.setUp<TomlFailure>("dissolve/input/epsr-benzene-3n.txt"));
ASSERT_NO_THROW(systemTest.setUp("dissolve/input/epsr-benzene-3n.txt"));
ASSERT_TRUE(systemTest.dissolve().iterate(1));

// Test total neutron-weighted F(r)
Expand Down Expand Up @@ -200,7 +200,7 @@ TEST_F(EPSRModuleTest, BenzeneReadPCof) { ASSERT_NO_THROW(systemTest.setUp("diss

TEST_F(EPSRModuleTest, ScatteringMatrix)
{
ASSERT_NO_THROW(systemTest.setUp<TomlFailure>("dissolve/input/epsr-5datasets.txt"));
ASSERT_NO_THROW(systemTest.setUp("dissolve/input/epsr-5datasets.txt"));
ASSERT_TRUE(systemTest.dissolve().iterate(1));

// Find EPSR module
Expand All @@ -221,7 +221,7 @@ TEST_F(EPSRModuleTest, ScatteringMatrix)

TEST_F(EPSRModuleTest, DataWeighting)
{
ASSERT_NO_THROW(systemTest.setUp<TomlFailure>("dissolve/input/epsr-5datasets-weighted.txt"));
ASSERT_NO_THROW(systemTest.setUp("dissolve/input/epsr-5datasets-weighted.txt"));
ASSERT_TRUE(systemTest.dissolve().iterate(1));

// Find EPSR module
Expand Down
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