#include "gromacs/applied_forces/densityfittingoptions.h"
+#include <string>
+#include <vector>
+
#include <gtest/gtest.h>
#include "gromacs/options/options.h"
#include "gromacs/options/treesupport.h"
+#include "gromacs/selection/indexutil.h"
#include "gromacs/utility/keyvaluetreebuilder.h"
#include "gromacs/utility/keyvaluetreemdpwriter.h"
#include "gromacs/utility/keyvaluetreetransform.h"
+#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringcompare.h"
#include "gromacs/utility/stringstream.h"
#include "gromacs/utility/textwriter.h"
#include "testutils/testasserts.h"
#include "testutils/testmatchers.h"
-
namespace gmx
{
namespace
{
-TEST(DensityFittingOptionsTest, DefaultParameters)
+class DensityFittingOptionsTest : public ::testing::Test
{
- DensityFittingOptions densityFittingOptions;
- EXPECT_FALSE(densityFittingOptions.buildParameters().active_);
+ public:
+ DensityFittingOptionsTest()
+ {
+ init_blocka(&defaultGroups_);
+ }
+ ~DensityFittingOptionsTest() override
+ {
+ done_blocka(&defaultGroups_);
+ }
+
+ void setFromMdpValues(const KeyValueTreeObject &densityFittingMdpValues)
+ {
+ // set up options
+ Options densityFittingModuleOptions;
+ densityFittingOptions_.initMdpOptions(&densityFittingModuleOptions);
+
+ // Add rules to transform mdp inputs to densityFittingModule data
+ KeyValueTreeTransformer transform;
+ transform.rules()->addRule().keyMatchType("/", StringCompareType::CaseAndDashInsensitive);
+
+ densityFittingOptions_.initMdpTransform(transform.rules());
+
+ // Execute the transform on the mdpValues
+ auto transformedMdpValues = transform.transform(densityFittingMdpValues, nullptr);
+ assignOptionsFromKeyValueTree(&densityFittingModuleOptions, transformedMdpValues.object(), nullptr);
+ }
+
+ KeyValueTreeObject densityFittingSetActiveAsMdpValues()
+ {
+ // Prepare MDP inputs
+ KeyValueTreeBuilder mdpValueBuilder;
+ mdpValueBuilder.rootObject().addValue("density-guided-simulation-active",
+ std::string("yes"));
+ return mdpValueBuilder.build();
+ }
+
+ IndexGroupsAndNames genericIndexGroupsAndNames()
+ {
+ done_blocka(&defaultGroups_);
+ stupid_fill_blocka(&defaultGroups_, 3);
+ std::vector<std::string> groupNames = { "A", "protein", "C" };
+ const char *const namesAsConstChar[3]
+ = { groupNames[0].c_str(), groupNames[1].c_str(), groupNames[2].c_str() };
+ return {defaultGroups_, namesAsConstChar};
+ }
+
+ IndexGroupsAndNames differingIndexGroupsAndNames()
+ {
+ done_blocka(&defaultGroups_);
+ stupid_fill_blocka(&defaultGroups_, 3);
+ std::vector<std::string> groupNames = { "protein", "C", "A"};
+ const char *const namesAsConstChar[3]
+ = { groupNames[0].c_str(), groupNames[1].c_str(), groupNames[2].c_str() };
+ return { defaultGroups_, namesAsConstChar };
+ }
+
+ void mangleInternalParameters()
+ {
+ densityFittingOptions_.setFitGroupIndices(differingIndexGroupsAndNames());
+ }
+ protected:
+ t_blocka defaultGroups_;
+ DensityFittingOptions densityFittingOptions_;
+};
+
+TEST_F(DensityFittingOptionsTest, DefaultParameters)
+{
+ EXPECT_FALSE(densityFittingOptions_.buildParameters().active_);
}
-TEST(DensityFittingOptionsTest, OptionSetsActive)
+TEST_F(DensityFittingOptionsTest, OptionSetsActive)
{
- DensityFittingOptions densityFittingOptions;
- EXPECT_FALSE(densityFittingOptions.buildParameters().active_);
-
- // Prepare MDP inputs
- KeyValueTreeBuilder mdpValueBuilder;
- mdpValueBuilder.rootObject().addValue("density-guided-simulation-active",
- std::string("yes"));
- KeyValueTreeObject densityFittingMdpValues = mdpValueBuilder.build();
-
- // set up options
- Options densityFittingModuleOptions;
- densityFittingOptions.initMdpOptions(&densityFittingModuleOptions);
-
- // Add rules to transform mdp inputs to densityFittingModule data
- KeyValueTreeTransformer transform;
- transform.rules()->addRule().keyMatchType("/", StringCompareType::CaseAndDashInsensitive);
-
- densityFittingOptions.initMdpTransform(transform.rules());
-
- // Execute the transform on the mdpValues
- auto transformedMdpValues = transform.transform(densityFittingMdpValues, nullptr);
- assignOptionsFromKeyValueTree(&densityFittingModuleOptions, transformedMdpValues.object(), nullptr);
-
- EXPECT_TRUE(densityFittingOptions.buildParameters().active_);
+ EXPECT_FALSE(densityFittingOptions_.buildParameters().active_);
+ setFromMdpValues(densityFittingSetActiveAsMdpValues());
+ EXPECT_TRUE(densityFittingOptions_.buildParameters().active_);
}
-TEST(DensityFittingOptionsTest, OutputDefaultValues)
+TEST_F(DensityFittingOptionsTest, OutputDefaultValues)
{
// Transform module data into a flat key-value tree for output.
KeyValueTreeBuilder builder;
KeyValueTreeObjectBuilder builderObject = builder.rootObject();
- DensityFittingOptions densityFittingOptions;
- densityFittingOptions.buildMdpOutput(&builderObject);
-
+ densityFittingOptions_.buildMdpOutput(&builderObject);
{
TextWriter writer(&stream);
writeKeyValueTreeAsMdp(&writer, builder.build());
EXPECT_EQ(stream.toString(), std::string("density-guided-simulation-active = false\n"));
}
+TEST_F(DensityFittingOptionsTest, CanConvertGroupStringToIndexGroup)
+{
+ setFromMdpValues(densityFittingSetActiveAsMdpValues());
+
+ const auto indexGroupAndNames = genericIndexGroupsAndNames();
+ densityFittingOptions_.setFitGroupIndices(indexGroupAndNames);
+
+ EXPECT_EQ(1, densityFittingOptions_.buildParameters().indices_.size());
+ EXPECT_EQ(1, densityFittingOptions_.buildParameters().indices_[0]);
+}
+
+TEST_F(DensityFittingOptionsTest, InternalsToKvt)
+{
+ // stores the default internal options
+ DensityFittingOptions densityFittingOptions;
+ KeyValueTreeBuilder builder;
+ densityFittingOptions.writeInternalParametersToKvt(builder.rootObject());
+ const auto kvtTree = builder.build();
+ EXPECT_TRUE(kvtTree.keyExists("density-guided-simulation-group"));
+ EXPECT_TRUE(kvtTree["density-guided-simulation-group"].isArray());
+ auto storedIndex = kvtTree["density-guided-simulation-group"].asArray().values();
+
+ EXPECT_EQ(0, storedIndex.size());
+}
+
+TEST_F(DensityFittingOptionsTest, KvtToInternal)
+{
+ setFromMdpValues(densityFittingSetActiveAsMdpValues());
+
+ KeyValueTreeBuilder builder;
+ auto addedArray = builder.rootObject().addUniformArray<index>("density-guided-simulation-group");
+ addedArray.addValue(1);
+ addedArray.addValue(15);
+ const auto tree = builder.build();
+
+ densityFittingOptions_.readInternalParametersFromKvt(tree);
+
+ EXPECT_EQ(2, densityFittingOptions_.buildParameters().indices_.size());
+ EXPECT_EQ(1, densityFittingOptions_.buildParameters().indices_[0]);
+ EXPECT_EQ(15, densityFittingOptions_.buildParameters().indices_[1]);
+}
+
+TEST_F(DensityFittingOptionsTest, RoundTripForInternalsIsIdempotent)
+{
+ setFromMdpValues(densityFittingSetActiveAsMdpValues());
+ {
+ const IndexGroupsAndNames indexGroupAndNames = genericIndexGroupsAndNames();
+ densityFittingOptions_.setFitGroupIndices(indexGroupAndNames);
+ }
+
+ DensityFittingParameters parametersBefore = densityFittingOptions_.buildParameters();
+
+ KeyValueTreeBuilder builder;
+ densityFittingOptions_.writeInternalParametersToKvt(builder.rootObject());
+ const auto inputTree = builder.build();
+
+ mangleInternalParameters();
+
+ DensityFittingParameters parametersAfter = densityFittingOptions_.buildParameters();
+ EXPECT_NE(parametersBefore, parametersAfter);
+
+ densityFittingOptions_.readInternalParametersFromKvt(inputTree);
+
+ parametersAfter = densityFittingOptions_.buildParameters();
+ EXPECT_EQ(parametersBefore, parametersAfter);
+}
+
} // namespace
} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff