178 lines
6.0 KiB
C++
178 lines
6.0 KiB
C++
// unit tests for extracting global data from a LAMMPS instance through the
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// Fortran wrapper
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#include "lammps.h"
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#include "library.h"
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#include <cstdint>
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#include <cstdlib>
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#include <mpi.h>
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#include <string>
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#include "gtest/gtest.h"
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// prototypes for Fortran reverse wrapper functions
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extern "C" {
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void *f_lammps_with_args();
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void f_lammps_close();
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void f_lammps_setup_extract_global();
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void f_lammps_setup_full_extract_global();
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int f_lammps_extract_global_units();
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int f_lammps_extract_global_ntimestep();
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int64_t f_lammps_extract_global_ntimestep_big();
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double f_lammps_extract_global_dt();
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void f_lammps_extract_global_boxlo(double[3]);
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void f_lammps_extract_global_boxhi(double[3]);
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double f_lammps_extract_global_boxxlo();
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double f_lammps_extract_global_boxylo();
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double f_lammps_extract_global_boxzlo();
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double f_lammps_extract_global_boxxhi();
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double f_lammps_extract_global_boxyhi();
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double f_lammps_extract_global_boxzhi();
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void f_lammps_extract_global_periodicity(int[3]);
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int f_lammps_extract_global_triclinic();
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double f_lammps_extract_global_xy();
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double f_lammps_extract_global_yz();
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double f_lammps_extract_global_xz();
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int f_lammps_extract_global_natoms();
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int64_t f_lammps_extract_global_natoms_big();
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int f_lammps_extract_global_nbonds();
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int64_t f_lammps_extract_global_nbonds_big();
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int f_lammps_extract_global_nangles();
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int64_t f_lammps_extract_global_nangles_big();
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int f_lammps_extract_global_ndihedrals();
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int64_t f_lammps_extract_global_ndihedrals_big();
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int f_lammps_extract_global_nimpropers();
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int64_t f_lammps_extract_global_nimpropers_big();
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int f_lammps_extract_global_ntypes();
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int f_lammps_extract_global_nlocal();
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int f_lammps_extract_global_nghost();
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int f_lammps_extract_global_nmax();
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double f_lammps_extract_global_boltz();
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double f_lammps_extract_global_hplanck();
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double f_lammps_extract_global_angstrom();
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double f_lammps_extract_global_femtosecond();
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}
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class LAMMPS_extract_global : public ::testing::Test {
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protected:
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LAMMPS_NS::LAMMPS *lmp;
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LAMMPS_extract_global() = default;
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~LAMMPS_extract_global() override = default;
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void SetUp() override
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{
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::testing::internal::CaptureStdout();
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lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_STREQ(output.substr(0, 8).c_str(), "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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f_lammps_close();
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:");
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lmp = nullptr;
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}
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};
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TEST_F(LAMMPS_extract_global, units)
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{
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f_lammps_setup_extract_global();
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EXPECT_EQ(f_lammps_extract_global_units(), 1);
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};
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TEST_F(LAMMPS_extract_global, ntimestep)
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{
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f_lammps_setup_extract_global();
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#ifdef LAMMPS_SMALLSMALL
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EXPECT_EQ(f_lammps_extract_global_ntimestep(), 0);
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#else
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EXPECT_EQ(f_lammps_extract_global_ntimestep_big(), 0l);
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#endif
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};
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TEST_F(LAMMPS_extract_global, dt)
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{
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f_lammps_setup_extract_global();
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_dt(), 0.005);
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};
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TEST_F(LAMMPS_extract_global, boxprops)
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{
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f_lammps_setup_extract_global();
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double boxlo[3], boxhi[3];
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f_lammps_extract_global_boxlo(boxlo);
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EXPECT_DOUBLE_EQ(boxlo[0], 0.0);
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EXPECT_DOUBLE_EQ(boxlo[1], 0.0);
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EXPECT_DOUBLE_EQ(boxlo[2], 0.0);
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f_lammps_extract_global_boxhi(boxhi);
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EXPECT_DOUBLE_EQ(boxhi[0], 2.0);
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EXPECT_DOUBLE_EQ(boxhi[1], 3.0);
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EXPECT_DOUBLE_EQ(boxhi[2], 4.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxxlo(), 0.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxxhi(), 2.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxylo(), 0.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxyhi(), 3.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxzlo(), 0.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxzhi(), 4.0);
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int periodicity[3];
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f_lammps_extract_global_periodicity(periodicity);
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EXPECT_EQ(periodicity[0], 1);
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EXPECT_EQ(periodicity[1], 1);
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EXPECT_EQ(periodicity[2], 1);
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EXPECT_EQ(f_lammps_extract_global_triclinic(), 0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_xy(), 0.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_yz(), 0.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_xz(), 0.0);
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};
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TEST_F(LAMMPS_extract_global, atomprops)
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{
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f_lammps_setup_extract_global();
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#ifdef LAMMPS_SMALLSMALL
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EXPECT_EQ(f_lammps_extract_global_natoms(), 2);
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EXPECT_EQ(f_lammps_extract_global_nbonds(), 0);
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EXPECT_EQ(f_lammps_extract_global_nangles(), 0);
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EXPECT_EQ(f_lammps_extract_global_ndihedrals(), 0);
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#else
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EXPECT_EQ(f_lammps_extract_global_natoms_big(), 2l);
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EXPECT_EQ(f_lammps_extract_global_nbonds_big(), 0l);
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EXPECT_EQ(f_lammps_extract_global_nangles_big(), 0l);
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EXPECT_EQ(f_lammps_extract_global_ndihedrals_big(), 0l);
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#endif
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EXPECT_EQ(f_lammps_extract_global_ntypes(), 1);
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EXPECT_EQ(f_lammps_extract_global_nlocal(), 2);
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EXPECT_EQ(f_lammps_extract_global_nghost(), 41);
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EXPECT_EQ(f_lammps_extract_global_nmax(), 16384);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_boltz(), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_hplanck(), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_angstrom(), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_global_femtosecond(), 1.0);
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};
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TEST_F(LAMMPS_extract_global, fullprops)
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{
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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// This is not currently the world's most convincing test....
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f_lammps_setup_full_extract_global();
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#ifdef LAMMPS_SMALLSMALL
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EXPECT_EQ(f_lammps_extract_global_natoms(), 2);
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EXPECT_EQ(f_lammps_extract_global_nbonds(), 0);
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EXPECT_EQ(f_lammps_extract_global_nangles(), 0);
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EXPECT_EQ(f_lammps_extract_global_ndihedrals(), 0);
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#else
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EXPECT_EQ(f_lammps_extract_global_natoms_big(), 2l);
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EXPECT_EQ(f_lammps_extract_global_nbonds_big(), 0l);
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EXPECT_EQ(f_lammps_extract_global_nangles_big(), 0l);
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EXPECT_EQ(f_lammps_extract_global_ndihedrals_big(), 0l);
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#endif
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}
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