+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2021, 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.
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+ * consider code for inclusion in the official distribution, but
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+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
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+ */
+
+/*! \internal \file
+ * \brief
+ * Tests for mdrun pull functionality.
+ *
+ * \author Berk Hess <hess@kth.se>
+ * \ingroup module_mdrun_integration_tests
+ */
+#include "gmxpre.h"
+
+#include <map>
+#include <memory>
+#include <string>
+#include <unordered_map>
+#include <vector>
+
+#include <gtest/gtest.h>
+
+#include "gromacs/options/filenameoption.h"
+#include "gromacs/topology/idef.h"
+#include "gromacs/topology/ifunc.h"
+#include "gromacs/utility/stringutil.h"
+
+#include "testutils/mpitest.h"
+#include "testutils/refdata.h"
+#include "testutils/simulationdatabase.h"
+#include "testutils/testasserts.h"
+
+#include "energycomparison.h"
+#include "moduletest.h"
+
+namespace gmx
+{
+namespace test
+{
+namespace
+{
+
+/*! \brief Database of energy tolerances on the various systems. */
+std::unordered_map<std::string, FloatingPointTolerance> energyToleranceForSystem_g = {
+ { { "spc216", relativeToleranceAsFloatingPoint(1, 1e-4) } }
+};
+
+/*! \brief Database of pressure tolerances on the various systems. */
+std::unordered_map<std::string, FloatingPointTolerance> pressureToleranceForSystem_g = {
+ { { "spc216", relativeToleranceAsFloatingPoint(1, 2e-4) } }
+};
+
+const std::unordered_map<std::string, std::vector<std::pair<std::string, std::string>>> c_mdpPullParams = {
+ { { "umbrella-3D",
+ { { "pull-ngroups", "2" },
+ { "pull-ncoords", "1" },
+ { "pull-nstxout", "0" },
+ { "pull-nstfout", "0" },
+ { "pull-group1-name", "r_1" },
+ { "pull-group2-name", "r_2" },
+ { "pull-coord1-groups", "1 2" },
+ { "pull-coord1-type", "umbrella" },
+ { "pull-coord1-geometry", "distance" },
+ { "pull-coord1-dim", "Y Y Y" },
+ { "pull-coord1-init", "0.6" },
+ { "pull-coord1-k", "100" } } },
+ { "umbrella-2D",
+ { { "pull-ngroups", "2" },
+ { "pull-ncoords", "1" },
+ { "pull-nstxout", "0" },
+ { "pull-nstfout", "0" },
+ { "pull-group1-name", "r_1" },
+ { "pull-group2-name", "r_2" },
+ { "pull-coord1-groups", "1 2" },
+ { "pull-coord1-type", "umbrella" },
+ { "pull-coord1-geometry", "distance" },
+ { "pull-coord1-dim", "Y Y N" },
+ { "pull-coord1-init", "0.4" },
+ { "pull-coord1-k", "100" } } },
+ { "constraint-flatbottom",
+ { { "pull-ngroups", "3" },
+ { "pull-ncoords", "2" },
+ { "pull-nstxout", "0" },
+ { "pull-nstfout", "0" },
+ { "pull-group1-name", "r_1" },
+ { "pull-group2-name", "r_2" },
+ { "pull-group3-name", "r_3" },
+ { "pull-coord1-groups", "1 2" },
+ { "pull-coord1-type", "constraint" },
+ { "pull-coord1-geometry", "distance" },
+ { "pull-coord1-dim", "Y Y Y" },
+ { "pull-coord1-init", "0.5" },
+ { "pull-coord2-groups", "1 3" },
+ { "pull-coord2-type", "flat-bottom" },
+ { "pull-coord2-geometry", "distance" },
+ { "pull-coord2-dim", "Y Y Y" },
+ { "pull-coord2-init", "0.4" },
+ { "pull-coord2-k", "100" } } } }
+};
+
+//! Helper type
+using MdpField = MdpFieldValues::value_type;
+
+/*! \brief Test fixture base for simple mdrun systems
+ *
+ * This test ensures mdrun can run a simulation, reaching
+ * reproducible energies.
+ *
+ * The choices for tolerance are arbitrary but sufficient. */
+class PullIntegrationTest :
+ public MdrunTestFixture,
+ public ::testing::WithParamInterface<std::tuple<std::string, std::string>>
+{
+};
+
+//! Adds integrator and nonbonded parameter setup
+void addBasicMdpValues(MdpFieldValues* mdpFieldValues)
+{
+ (*mdpFieldValues)["nsteps"] = "20";
+ (*mdpFieldValues)["nstcomm"] = "10";
+ (*mdpFieldValues)["nstlist"] = "10";
+ (*mdpFieldValues)["nstcalcenergy"] = "5";
+ (*mdpFieldValues)["nstenergy"] = "5";
+ (*mdpFieldValues)["coulombtype"] = "Reaction-field";
+ (*mdpFieldValues)["vdwtype"] = "Cut-off";
+}
+
+TEST_P(PullIntegrationTest, WithinTolerances)
+{
+ auto params = GetParam();
+ auto simulationName = std::get<0>(params);
+ auto pullSetup = std::get<1>(params);
+ SCOPED_TRACE(formatString("Comparing simple mdrun for '%s'", simulationName.c_str()));
+
+ // TODO At some point we should also test PME-only ranks.
+ int numRanksAvailable = getNumberOfTestMpiRanks();
+ if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
+ {
+ fprintf(stdout,
+ "Test system '%s' cannot run with %d ranks.\n"
+ "The supported numbers are: %s\n",
+ simulationName.c_str(),
+ numRanksAvailable,
+ reportNumbersOfPpRanksSupported(simulationName).c_str());
+ return;
+ }
+ auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(), "md", "no", "no");
+ addBasicMdpValues(&mdpFieldValues);
+
+ // Add the pull parameters
+ mdpFieldValues["pull"] = "yes";
+ const auto& mdpPullParams = c_mdpPullParams.at(pullSetup);
+ for (const auto& param : mdpPullParams)
+ {
+ mdpFieldValues[param.first] = param.second;
+ }
+
+ // Prepare the .tpr file
+ {
+ CommandLine caller;
+ runner_.useTopGroAndNdxFromDatabase(simulationName);
+ runner_.useNdxFromDatabase(simulationName + "_pull");
+ runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
+ EXPECT_EQ(0, runner_.callGrompp(caller));
+ }
+ // Do mdrun
+ {
+ CommandLine mdrunCaller;
+ ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
+ EnergyTermsToCompare energyTermsToCompare{ {
+ { interaction_function[F_COM_PULL].longname, energyToleranceForSystem_g.at(simulationName) },
+ { interaction_function[F_EPOT].longname, energyToleranceForSystem_g.at(simulationName) },
+ { interaction_function[F_EKIN].longname, energyToleranceForSystem_g.at(simulationName) },
+ { interaction_function[F_PRES].longname, pressureToleranceForSystem_g.at(simulationName) },
+ } };
+ TestReferenceData refData;
+ auto checker = refData.rootChecker()
+ .checkCompound("Simulation", simulationName)
+ .checkCompound("PullSetup", pullSetup);
+ checkEnergiesAgainstReferenceData(runner_.edrFileName_, energyTermsToCompare, &checker);
+ }
+}
+
+INSTANTIATE_TEST_CASE_P(PullTest,
+ PullIntegrationTest,
+ ::testing::Combine(::testing::Values("spc216"),
+ ::testing::Values("umbrella-3D",
+ "umbrella-2D",
+ "constraint-flatbottom")));
+
+} // namespace
+} // namespace test
+} // namespace gmx