352 lines
12 KiB
C++
352 lines
12 KiB
C++
// unit tests for checking and changing simulation properties through the library interface
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#include "lammps.h"
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#include "library.h"
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#include "lmptype.h"
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#include <string>
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include "test_main.h"
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#define STRINGIFY(val) XSTR(val)
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#define XSTR(val) #val
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using ::LAMMPS_NS::tagint;
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using ::testing::HasSubstr;
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using ::testing::StartsWith;
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using ::testing::StrEq;
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class LibraryProperties : public ::testing::Test {
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protected:
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void *lmp;
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std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
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LibraryProperties(){};
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~LibraryProperties() override{};
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void SetUp() override
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{
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const char *args[] = {"LAMMPS_test", "-log", "none",
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"-echo", "screen", "-nocite",
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"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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::testing::internal::CaptureStdout();
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lmp = lammps_open_no_mpi(argc, argv, NULL);
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_THAT(output, StartsWith("LAMMPS ("));
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}
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void TearDown() override
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{
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::testing::internal::CaptureStdout();
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lammps_close(lmp);
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_THAT(output, HasSubstr("Total wall time:"));
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if (verbose) std::cout << output;
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lmp = nullptr;
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}
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};
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TEST_F(LibraryProperties, version)
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{
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EXPECT_LT(20200917, lammps_version(lmp));
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};
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TEST_F(LibraryProperties, memory_usage)
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{
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double meminfo[3];
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lammps_memory_usage(lmp, meminfo);
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EXPECT_GT(meminfo[0], 0.0);
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#if defined(__linux__) || defined(_WIN32)
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EXPECT_GE(meminfo[1], 0.0);
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#endif
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EXPECT_GT(meminfo[2], 0.0);
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};
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TEST_F(LibraryProperties, get_mpi_comm)
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{
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int f_comm = lammps_get_mpi_comm(lmp);
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if (lammps_config_has_mpi_support())
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EXPECT_GE(f_comm, 0);
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else
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EXPECT_EQ(f_comm, -1);
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};
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TEST_F(LibraryProperties, natoms)
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{
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_get_natoms(lmp), 29);
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};
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TEST_F(LibraryProperties, thermo)
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{
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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lammps_command(lmp, "run 2 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_get_thermo(lmp, "step"), 2);
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EXPECT_EQ(lammps_get_thermo(lmp, "atoms"), 29);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
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};
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TEST_F(LibraryProperties, box)
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{
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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lammps_command(lmp, "run 2 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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double boxlo[3], boxhi[3], xy, yz, xz;
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int pflags[3], boxflag;
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lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
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EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
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EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
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EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
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EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
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EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
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EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
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EXPECT_DOUBLE_EQ(xy, 0.0);
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EXPECT_DOUBLE_EQ(yz, 0.0);
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EXPECT_DOUBLE_EQ(xz, 0.0);
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EXPECT_EQ(pflags[0], 1);
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EXPECT_EQ(pflags[1], 1);
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EXPECT_EQ(pflags[2], 1);
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EXPECT_EQ(boxflag, 0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "change_box all boundary p p f triclinic xy final 0.5");
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lammps_command(lmp, "fix box all box/relax x 0.0 y 0.0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
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EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
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EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
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EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
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EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
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EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
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EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
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EXPECT_DOUBLE_EQ(xy, 0.5);
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EXPECT_DOUBLE_EQ(yz, 0.0);
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EXPECT_DOUBLE_EQ(xz, 0.0);
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EXPECT_EQ(pflags[0], 1);
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EXPECT_EQ(pflags[1], 1);
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EXPECT_EQ(pflags[2], 0);
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EXPECT_EQ(boxflag, 1);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellbeta"), 90.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 88.090847567003621);
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boxlo[0] = -6.1;
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boxhi[1] = 7.3;
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xy = 0.1;
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lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
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lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
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EXPECT_DOUBLE_EQ(boxlo[0], -6.1);
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EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
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EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
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EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
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EXPECT_DOUBLE_EQ(boxhi[1], 7.3);
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EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
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EXPECT_DOUBLE_EQ(xy, 0.1);
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EXPECT_DOUBLE_EQ(yz, 0.0);
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EXPECT_DOUBLE_EQ(xz, 0.0);
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EXPECT_EQ(pflags[0], 1);
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EXPECT_EQ(pflags[1], 1);
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EXPECT_EQ(pflags[2], 0);
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EXPECT_EQ(boxflag, 1);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3390.3580784497199);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 89.61785205109274);
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};
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TEST_F(LibraryProperties, setting)
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{
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#if defined(LAMMPS_SMALLSMALL)
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EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 4);
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#else
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EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 8);
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#endif
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#if defined(LAMMPS_BIGBIG)
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EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 8);
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EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 8);
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#else
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EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 4);
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EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 4);
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#endif
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EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "dimension 2");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 2);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "dimension 3");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "UNKNOWN"), -1);
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if (lammps_has_style(lmp, "atom", "full")) {
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std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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lammps_command(lmp, "run 2 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 3);
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EXPECT_EQ(lammps_extract_setting(lmp, "nlocal"), 29);
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EXPECT_EQ(lammps_extract_setting(lmp, "nghost"), 518);
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EXPECT_EQ(lammps_extract_setting(lmp, "nall"), 547);
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EXPECT_EQ(lammps_extract_setting(lmp, "nmax"), 16384);
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EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "change_box all triclinic");
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lammps_command(lmp, "fix rmass all property/atom rmass ghost yes");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 1);
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}
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};
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TEST_F(LibraryProperties, global)
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{
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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lammps_command(lmp, "run 2 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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int64_t *b_ptr;
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char *c_ptr;
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double *d_ptr;
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int *i_ptr;
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EXPECT_EQ(lammps_extract_global_datatype(lmp, "UNKNOWN"), -1);
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EXPECT_EQ(lammps_extract_global(lmp, "UNKNOWN"), nullptr);
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EXPECT_EQ(lammps_extract_global_datatype(lmp, "units"), LAMMPS_STRING);
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c_ptr = (char *)lammps_extract_global(lmp, "units");
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EXPECT_THAT(c_ptr, StrEq("real"));
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#if defined(LAMMPS_SMALLSMALL)
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EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT);
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i_ptr = (int *)lammps_extract_global(lmp, "ntimestep");
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EXPECT_EQ((*i_ptr), 2);
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#else
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EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT64);
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b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep");
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EXPECT_EQ((*b_ptr), 2);
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#endif
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EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE);
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d_ptr = (double *)lammps_extract_global(lmp, "dt");
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EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
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};
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class AtomProperties : public ::testing::Test {
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protected:
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void *lmp;
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AtomProperties(){};
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~AtomProperties() override{};
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void SetUp() override
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{
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const char *args[] = {"LAMMPS_test", "-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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::testing::internal::CaptureStdout();
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lmp = lammps_open_no_mpi(argc, argv, NULL);
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_THAT(output, StartsWith("LAMMPS ("));
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::testing::internal::CaptureStdout();
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lammps_command(lmp, "region box block 0 2 0 2 0 2");
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lammps_command(lmp, "create_box 1 box");
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lammps_command(lmp, "mass 1 3.0");
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lammps_command(lmp, "create_atoms 1 single 1.0 1.0 1.5");
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lammps_command(lmp, "create_atoms 1 single 0.2 0.1 0.1");
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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}
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void TearDown() override
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{
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::testing::internal::CaptureStdout();
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lammps_close(lmp);
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_THAT(output, HasSubstr("Total wall time:"));
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if (verbose) std::cout << output;
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lmp = nullptr;
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}
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};
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TEST_F(AtomProperties, invalid)
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{
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ASSERT_EQ(lammps_extract_atom(lmp, "UNKNOWN"), nullptr);
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}
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TEST_F(AtomProperties, mass)
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{
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EXPECT_EQ(lammps_extract_atom_datatype(lmp, "mass"), LAMMPS_DOUBLE);
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double *mass = (double *)lammps_extract_atom(lmp, "mass");
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ASSERT_NE(mass, nullptr);
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ASSERT_DOUBLE_EQ(mass[1], 3.0);
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}
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TEST_F(AtomProperties, id)
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{
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EXPECT_EQ(lammps_extract_atom_datatype(lmp, "id"), LAMMPS_TAGINT);
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tagint *id = (tagint *)lammps_extract_atom(lmp, "id");
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ASSERT_NE(id, nullptr);
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ASSERT_EQ(id[0], 1);
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ASSERT_EQ(id[1], 2);
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}
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TEST_F(AtomProperties, type)
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{
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EXPECT_EQ(lammps_extract_atom_datatype(lmp, "type"), LAMMPS_INT);
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int *type = (int *)lammps_extract_atom(lmp, "type");
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ASSERT_NE(type, nullptr);
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ASSERT_EQ(type[0], 1);
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ASSERT_EQ(type[1], 1);
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}
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TEST_F(AtomProperties, position)
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{
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EXPECT_EQ(lammps_extract_atom_datatype(lmp, "x"), LAMMPS_DOUBLE_2D);
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double **x = (double **)lammps_extract_atom(lmp, "x");
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ASSERT_NE(x, nullptr);
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EXPECT_DOUBLE_EQ(x[0][0], 1.0);
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EXPECT_DOUBLE_EQ(x[0][1], 1.0);
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EXPECT_DOUBLE_EQ(x[0][2], 1.5);
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EXPECT_DOUBLE_EQ(x[1][0], 0.2);
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EXPECT_DOUBLE_EQ(x[1][1], 0.1);
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EXPECT_DOUBLE_EQ(x[1][2], 0.1);
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}
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