209 lines
7.7 KiB
C++
209 lines
7.7 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://lammps.sandia.gov/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "info.h"
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#include "input.h"
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#include "lammps.h"
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#include "molecule.h"
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#include "utils.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <cstdio>
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#include <mpi.h>
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#include <string>
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using namespace LAMMPS_NS;
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using testing::MatchesRegex;
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using testing::StrEq;
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using utils::split_words;
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#define test_name test_info_->name()
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#if defined(OMPI_MAJOR_VERSION)
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const bool have_openmpi = true;
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#else
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const bool have_openmpi = false;
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#endif
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#define TEST_FAILURE(errmsg, ...) \
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if (Info::has_exceptions()) { \
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::testing::internal::CaptureStdout(); \
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ASSERT_ANY_THROW({__VA_ARGS__}); \
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auto mesg = ::testing::internal::GetCapturedStdout(); \
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ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
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} else { \
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if (!have_openmpi) { \
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::testing::internal::CaptureStdout(); \
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ASSERT_DEATH({__VA_ARGS__}, ""); \
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auto mesg = ::testing::internal::GetCapturedStdout(); \
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ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
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} \
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}
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static void create_molecule_files()
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{
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// create molecule files
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const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
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"Coords\n\n1 1.12456 0.09298 1.27452\n"
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"2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n"
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"Types\n\n1 1\n2 2\n3 2\n\n"
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"Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n"
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"Bonds\n\n1 1 1 2\n2 1 1 3\n\n"
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"Angles\n\n1 1 2 1 3\n\n"
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"Shake Flags\n\n1 1\n2 1\n3 1\n\n"
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"Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n"
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"Shake Bond Types\n\n1 1 1 1\n2 1 1 1\n3 1 1 1\n\n"
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"Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
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"Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
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const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n"
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"3 atoms\n2 bonds\n1 angles\n\n"
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"Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n"
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"Types\n\n1 1\n2 2\n3 2\n\n"
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"Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n"
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"Bonds\n\n1 1 1 2\n2 1 1 3\n\n"
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"Angles\n\n1 1 2 1 3\n\n"
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"Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
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"Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
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FILE *fp = fopen("tmp.h2o.mol", "w");
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if (fp) {
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fputs(h2o_file, fp);
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fclose(fp);
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}
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rename("tmp.h2o.mol", "h2o.mol");
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fp = fopen("tmp.co2.mol", "w");
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if (fp) {
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fputs(co2_file, fp);
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fclose(fp);
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}
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rename("tmp.co2.mol", "co2.mol");
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}
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// whether to print verbose output (i.e. not capturing LAMMPS screen output).
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bool verbose = false;
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class MoleculeFileTest : public ::testing::Test {
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protected:
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LAMMPS *lmp;
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void SetUp() override
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{
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const char *args[] = {"MoleculeFileTest", "-log", "none", "-echo", "screen", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_NE(lmp, nullptr);
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}
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void TearDown() override
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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delete lmp;
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content)
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{
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std::string file = name + ".mol";
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FILE *fp = fopen(file.c_str(), "w");
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fputs(content.c_str(),fp);
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fclose(fp);
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lmp->input->one(fmt::format("molecule {} {} {}",name,file,args));
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remove(file.c_str());
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}
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};
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TEST_F(MoleculeFileTest, nofile)
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{
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TEST_FAILURE(".*Cannot open molecule file nofile.mol.*",
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lmp->input->one("molecule 1 nofile.mol"););
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}
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TEST_F(MoleculeFileTest, noatom)
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{
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TEST_FAILURE(".*ERROR: No or invalid atom count in molecule file.*",
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run_mol_cmd(test_name,"","Comment\n0 atoms\n1 bonds\n\n"
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" Coords\n\nBonds\n\n 1 1 2\n"););
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remove("noatom.mol");
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}
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TEST_F(MoleculeFileTest, minimal)
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{
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::testing::internal::CaptureStdout();
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run_mol_cmd(test_name,"","Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");
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auto output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*"));
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}
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TEST_F(MoleculeFileTest, twomols)
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{
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::testing::internal::CaptureStdout();
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run_mol_cmd(test_name,"","Comment\n2 atoms\n\n"
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" Coords\n\n 1 0.0 0.0 0.0\n 2 0.0 0.0 1.0\n"
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" Molecules\n\n 1 1\n 2 2\n\n Types\n\n 1 1\n 2 2\n\n");
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auto output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*2 molecules.*2 atoms "
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"with max type 2.*0 bonds.*"));
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}
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TEST_F(MoleculeFileTest, twofiles)
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{
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::testing::internal::CaptureStdout();
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create_molecule_files();
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lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
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auto output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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ASSERT_THAT(output,MatchesRegex(".*Read molecule template twomols:.*1 molecules.*3 atoms "
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"with max type 2.*2 bonds with max type 1.*"
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"1 angles with max type 1.*0 dihedrals.*"
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".*Read molecule template twomols:.*1 molecules.*3 atoms "
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"with max type 4.*2 bonds with max type 2.*"
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"1 angles with max type 2.*0 dihedrals.*"));
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remove("h2o.mol");
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remove("co2.mol");
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}
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int main(int argc, char **argv)
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{
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MPI_Init(&argc, &argv);
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::testing::InitGoogleMock(&argc, argv);
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if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
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std::cout << "Warning: using OpenMPI without exceptions. "
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"Death tests will be skipped\n";
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// handle arguments passed via environment variable
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if (const char *var = getenv("TEST_ARGS")) {
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std::vector<std::string> env = split_words(var);
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for (auto arg : env) {
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if (arg == "-v") {
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verbose = true;
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}
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}
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}
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if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
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int rv = RUN_ALL_TESTS();
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MPI_Finalize();
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return rv;
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}
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