Exposes density fitting options and output interface for testing.
Added test for density fitting options class.
refs: #2282
Change-Id: I0107217b5af86abf1ed298dd77553c4c24b1d3f2
densityfitting.cpp
densityfittingamplitudelookup.cpp
densityfittingforceprovider.cpp
+ densityfittingoptions.cpp
+ densityfittingoutputprovider.cpp
electricfield.cpp
)
#include "densityfitting.h"
-#include "gromacs/mdtypes/iforceprovider.h"
#include "gromacs/mdtypes/imdmodule.h"
-#include "gromacs/mdtypes/imdoutputprovider.h"
-#include "gromacs/mdtypes/imdpoptionprovider.h"
-#include "gromacs/options/basicoptions.h"
-#include "gromacs/options/optionsection.h"
-#include "gromacs/utility/keyvaluetreebuilder.h"
-#include "gromacs/utility/keyvaluetreetransform.h"
-#include "gromacs/utility/stringutil.h"
#include "densityfittingforceprovider.h"
-#include "densityfittingparameters.h"
+#include "densityfittingoptions.h"
+#include "densityfittingoutputprovider.h"
namespace gmx
{
+class IMdpOptionProvider;
+class DensityFittingForceProvider;
+
namespace
{
-/*! \internal
- * \brief Input data storage for density fitting
- */
-class DensityFittingOptions : public IMdpOptionProvider
-{
- public:
- DensityFittingOptions()
- { }
-
- //! From IMdpOptionProvider
- void initMdpTransform(IKeyValueTreeTransformRules * /*transform*/ ) override
- {}
-
- /*! \brief
- * Build mdp parameters for density fitting to be output after pre-processing.
- * \param[in, out] builder the builder for the mdp options output KV-tree.
- * \note This should be symmetrical to option initialization without
- * employing manual prefixing with the section name string once
- * the legacy code blocking this design is removed.
- */
- void buildMdpOutput(KeyValueTreeObjectBuilder *builder) const override
- {
- builder->addValue<bool>(DensityFittingModuleInfo::name_ + "-" + c_activeTag_,
- active_);
- }
-
- /*! \brief
- * Connect option name and data.
- */
- void initMdpOptions(IOptionsContainerWithSections *options) override
- {
- auto section = options->addSection(OptionSection(DensityFittingModuleInfo::name_.c_str()));
- section.addOption(
- BooleanOption(c_activeTag_.c_str()).store(&active_));
- }
-
- //! Report if this set of options is active
- bool active() const
- {
- return active_;
- }
-
- //! Process input options to parameters, including input file reading.
- DensityFittingParameters buildParameters()
- {
- // read map to mrc-header and data vector
- // convert mrcheader and data vector to grid data
- return {};
- }
-
- private:
- //! The name of the density-fitting module
-
- const std::string c_activeTag_ = "active";
- bool active_ = false;
-};
-
/*! \internal
* \brief Density fitting
*
* Class that implements the density fitting forces and potential
* \note the virial calculation is not yet implemented
*/
-class DensityFitting final : public IMDModule,
- public IMDOutputProvider
+class DensityFitting final : public IMDModule
{
public:
DensityFitting() = default;
}
//! This MDModule provides its own output
- IMDOutputProvider *outputProvider() override { return this; }
-
- //! Initialize output
- void initOutput(FILE * /*fplog*/, int /*nfile*/, const t_filenm /*fnm*/[],
- bool /*bAppendFiles*/, const gmx_output_env_t * /*oenv*/) override
- {}
-
- //! Finalizes output from a simulation run.
- void finishOutput() override {}
+ IMDOutputProvider *outputProvider() override { return &densityFittingOutputProvider_; }
private:
+ //! The output provider
+ DensityFittingOutputProvider densityFittingOutputProvider_;
//! The options provided for density fitting
- DensityFittingOptions densityFittingOptions_;
+ DensityFittingOptions densityFittingOptions_;
//! Object that evaluates the forces
std::unique_ptr<DensityFittingForceProvider> forceProvider_;
};
namespace gmx
{
-class DensityFittingParameters;
+struct DensityFittingParameters;
class DensityFittingForceProvider final : public IForceProvider
{
public:
- DensityFittingForceProvider(const DensityFittingParameters ¶mters);
+ DensityFittingForceProvider(const DensityFittingParameters ¶meters);
void calculateForces(const ForceProviderInput &forceProviderInput,
ForceProviderOutput *forceProviderOutput) override;
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2019, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Implements force provider for density fitting
+ *
+ * \author Christian Blau <blau@kth.se>
+ * \ingroup module_applied_forces
+ */
+#include "gmxpre.h"
+
+#include "densityfittingoptions.h"
+
+#include "gromacs/applied_forces/densityfitting.h"
+#include "gromacs/options/basicoptions.h"
+#include "gromacs/options/optionsection.h"
+#include "gromacs/utility/keyvaluetreebuilder.h"
+#include "gromacs/utility/keyvaluetreetransform.h"
+#include "gromacs/utility/strconvert.h"
+
+namespace gmx
+{
+
+namespace
+{
+
+/*! \brief Helper to declare mdp transform rules.
+ *
+ * Enforces uniform mdp options that are always prepended with the correct
+ * string for the densityfitting mdp options.
+ *
+ * \tparam ToType type to be transformed to
+ * \tparam TransformWithFunctionType type of transformation function to be used
+ *
+ * \param[in] rules KVT transformation rules
+ * \param[in] transformationFunction the function to transform the flat kvt tree
+ * \param[in] optionTag string tag that describes the mdp option, appended to the
+ * default string for the density guided simulation
+ */
+template <class ToType, class TransformWithFunctionType>
+void densityfittingMdpTransformFromString(IKeyValueTreeTransformRules * rules,
+ TransformWithFunctionType transformationFunction,
+ const std::string &optionTag)
+{
+ rules->addRule()
+ .from<std::string>("/" + DensityFittingModuleInfo::name_ + "-" + optionTag)
+ .to<ToType>("/" + DensityFittingModuleInfo::name_ +"/" + optionTag)
+ .transformWith(transformationFunction);
+}
+/*! \brief Helper to declare mdp output.
+ *
+ * Enforces uniform mdp options output sting that are always prepended with the
+ * correct string for the densityfitting mdp options and is consistent with the
+ * options name and transformation.
+ *
+ * \tparam OptionType the type of the mdp option
+ * \param[in] builder the KVT builder to generate the output
+ * \param[in] option the mdp option
+ * \param[in] optionTag string tag that describes the mdp option, appended to the
+ * default string for the density guided simulation
+ */
+template <class OptionType>
+void addDensityFittingMdpOutputValue(KeyValueTreeObjectBuilder *builder,
+ const OptionType &option,
+ const std::string &optionTag)
+{
+ builder->addValue<OptionType>(DensityFittingModuleInfo::name_ + "-" + optionTag,
+ option);
+}
+
+} // namespace
+
+void DensityFittingOptions::initMdpTransform(IKeyValueTreeTransformRules * rules)
+{
+ densityfittingMdpTransformFromString<bool>(rules, &fromStdString<bool>, c_activeTag_);
+}
+
+void DensityFittingOptions::buildMdpOutput(KeyValueTreeObjectBuilder *builder) const
+{
+ addDensityFittingMdpOutputValue(builder, parameters_.active_, c_activeTag_);
+}
+
+void DensityFittingOptions::initMdpOptions(IOptionsContainerWithSections *options)
+{
+ auto section = options->addSection(OptionSection(DensityFittingModuleInfo::name_.c_str()));
+
+ section.addOption(BooleanOption(c_activeTag_.c_str()).store(¶meters_.active_));
+}
+
+bool DensityFittingOptions::active() const
+{
+ return parameters_.active_;
+}
+
+const DensityFittingParameters &DensityFittingOptions::buildParameters()
+{
+ return parameters_;
+}
+
+} // namespace gmx
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2019, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Declares options for density fitting
+ *
+ * \author Christian Blau <blau@kth.se>
+ * \ingroup module_applied_forces
+ */
+#ifndef GMX_APPLIED_FORCES_DENSITYFITTINGOPTIONS_H
+#define GMX_APPLIED_FORCES_DENSITYFITTINGOPTIONS_H
+
+#include <string>
+
+#include "gromacs/mdtypes/imdpoptionprovider.h"
+
+#include "densityfittingparameters.h"
+
+namespace gmx
+{
+
+/*! \internal
+ * \brief Input data storage for density fitting
+ */
+class DensityFittingOptions final : public IMdpOptionProvider
+{
+ public:
+ //! From IMdpOptionProvider
+ void initMdpTransform(IKeyValueTreeTransformRules * rules) override;
+
+ /*! \brief
+ * Build mdp parameters for density fitting to be output after pre-processing.
+ * \param[in, out] builder the builder for the mdp options output KV-tree.
+ * \note This should be symmetrical to option initialization without
+ * employing manual prefixing with the section name string once
+ * the legacy code blocking this design is removed.
+ */
+ void buildMdpOutput(KeyValueTreeObjectBuilder *builder) const override;
+
+ /*! \brief
+ * Connect option name and data.
+ */
+ void initMdpOptions(IOptionsContainerWithSections *options) override;
+
+ //! Report if this set of options is active
+ bool active() const;
+
+ //! Process input options to parameters, including input file reading.
+ const DensityFittingParameters &buildParameters();
+
+ private:
+ const std::string c_activeTag_ = "active";
+ DensityFittingParameters parameters_;
+};
+
+} // namespace gmx
+
+#endif
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2019, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Declares data structure for density fitting output
+ *
+ * \author Christian Blau <blau@kth.se>
+ * \ingroup module_applied_forces
+ */
+
+#include "gmxpre.h"
+
+#include "densityfittingoutputprovider.h"
+namespace gmx
+{
+
+void DensityFittingOutputProvider::initOutput(FILE * /*fplog*/, int /*nfile*/,
+ const t_filenm /*fnm*/[], bool /*bAppendFiles*/, const gmx_output_env_t * /*oenv*/)
+{}
+
+void DensityFittingOutputProvider::finishOutput()
+{}
+
+} // namespace gmx
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2019, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Declares output to file for density fitting
+ *
+ * \author Christian Blau <blau@kth.se>
+ * \ingroup module_applied_forces
+ */
+#ifndef GMX_APPLIED_FORCES_DENSITYFITTINGOUTPUTPROVIDER_H
+#define GMX_APPLIED_FORCES_DENSITYFITTINGOUTPUTPROVIDER_H
+
+#include "gromacs/mdtypes/imdoutputprovider.h"
+
+namespace gmx
+{
+
+/*! \internal
+ * \brief Handle file output for density guided simulations.
+ */
+class DensityFittingOutputProvider final : public IMDOutputProvider
+{
+ public:
+ //! Initialize output
+ void initOutput(FILE * /*fplog*/, int /*nfile*/, const t_filenm /*fnm*/[],
+ bool /*bAppendFiles*/, const gmx_output_env_t * /*oenv*/) override;
+ //! Finalizes output from a simulation run.
+ void finishOutput() override;
+};
+
+} // namespace gmx
+
+#endif
namespace gmx
{
-class DensityFittingParameters
+/*! \internal
+ * \brief Holding all directly user-provided parameters for density fitting.
+ *
+ * Also used for setting all default parameters.
+ */
+struct DensityFittingParameters
{
+ //! Indicate if density fitting is active
+ bool active_ = false;
};
} // namespace gmx
# the research papers on the package. Check out http://www.gromacs.org.
gmx_add_unit_test(AppliedForcesUnitTest applied_forces-test
- densityfitting.cpp
+ densityfittingoptions.cpp
densityfittingamplitudelookup.cpp
electricfield.cpp
)
namespace
{
-TEST(DensityFittingTest, Options)
+TEST(DensityFittingTest, ForceOnSingleOption)
{
- auto densityFittingModule(gmx::DensityFittingModuleInfo::create());
+ auto densityFittingModule(DensityFittingModuleInfo::create());
// Prepare MDP inputs
- gmx::KeyValueTreeBuilder mdpValueBuilder;
- mdpValueBuilder.rootObject().addValue("density-guided-simulation-active", "yes");
+ KeyValueTreeBuilder mdpValueBuilder;
+ mdpValueBuilder.rootObject().addValue("density-guided-simulation-active", std::string("yes"));
KeyValueTreeObject densityFittingMdpValues = mdpValueBuilder.build();
// set up options
- gmx::Options densityFittingModuleOptions;
+ Options densityFittingModuleOptions;
densityFittingModule->mdpOptionProvider()->initMdpOptions(&densityFittingModuleOptions);
// Add rules to transform mdp inputs to densityFittingModule data
- gmx::KeyValueTreeTransformer transform;
- transform.rules()->addRule().keyMatchType("/", gmx::StringCompareType::CaseAndDashInsensitive);
+ KeyValueTreeTransformer transform;
+ transform.rules()->addRule().keyMatchType("/", StringCompareType::CaseAndDashInsensitive);
densityFittingModule->mdpOptionProvider()->initMdpTransform(transform.rules());
// Execute the transform on the mdpValues
auto transformedMdpValues = transform.transform(densityFittingMdpValues, nullptr);
- gmx::assignOptionsFromKeyValueTree(&densityFittingModuleOptions, transformedMdpValues.object(), nullptr);
+ assignOptionsFromKeyValueTree(&densityFittingModuleOptions, transformedMdpValues.object(), nullptr);
// Build the force provider, once all input data is gathered
ForceProviders densityFittingForces;
// Build a minimal simulation system.
t_mdatoms mdAtoms;
mdAtoms.homenr = 1;
- PaddedVector<gmx::RVec> x = {{0, 0, 0}};
+ PaddedVector<RVec> x = {{0, 0, 0}};
matrix simulationBox = {{0, 0, 0}, {0, 0, 0}, {0, 0, 0}};
const double t = 0.0;
t_commrec *cr = init_commrec();
- gmx::ForceProviderInput forceProviderInput(x, mdAtoms, t, simulationBox, *cr);
+ ForceProviderInput forceProviderInput(x, mdAtoms, t, simulationBox, *cr);
// The forces that the force-provider is to update
- PaddedVector<gmx::RVec> f = {{0, 0, 0}};
- gmx::ForceWithVirial forceWithVirial(f, false);
+ PaddedVector<RVec> f = {{0, 0, 0}};
+ ForceWithVirial forceWithVirial(f, false);
gmx_enerdata_t energyData(1, 0);
- gmx::ForceProviderOutput forceProviderOutput(&forceWithVirial, &energyData);
+ ForceProviderOutput forceProviderOutput(&forceWithVirial, &energyData);
// update the forces
densityFittingForces.calculateForces(forceProviderInput, &forceProviderOutput);
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2019, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Tests for density fitting module options.
+ *
+ * \author Christian Blau <blau@kth.se>
+ * \ingroup module_applied_forces
+ */
+#include "gmxpre.h"
+
+#include "gromacs/applied_forces/densityfittingoptions.h"
+
+#include <gtest/gtest.h>
+
+#include "gromacs/gmxpreprocess/keyvaluetreemdpwriter.h"
+#include "gromacs/options/options.h"
+#include "gromacs/options/treesupport.h"
+#include "gromacs/utility/keyvaluetreebuilder.h"
+#include "gromacs/utility/keyvaluetreetransform.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)
+{
+ DensityFittingOptions densityFittingOptions;
+ EXPECT_FALSE(densityFittingOptions.buildParameters().active_);
+}
+
+TEST(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_);
+}
+
+TEST(DensityFittingOptionsTest, OutputDefaultValues)
+{
+ // Transform module data into a flat key-value tree for output.
+
+ StringOutputStream stream;
+ KeyValueTreeBuilder builder;
+ KeyValueTreeObjectBuilder builderObject = builder.rootObject();
+
+ DensityFittingOptions densityFittingOptions;
+ densityFittingOptions.buildMdpOutput(&builderObject);
+
+ {
+ TextWriter writer(&stream);
+ writeKeyValueTreeAsMdp(&writer, builder.build());
+ }
+ stream.close();
+
+ EXPECT_EQ(stream.toString(), std::string("density-guided-simulation-active = false\n"));
+}
+
+} // namespace
+
+} // namespace gmx
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