add tester for atom styles

unittest/formats/CMakeLists.txt

@@ -1,8 +1,13 @@
+
 add_executable(test_potential_file_reader test_potential_file_reader.cpp)
 target_link_libraries(test_potential_file_reader PRIVATE lammps GTest::GMock GTest::GTest)
 add_test(NAME PotentialFileReader COMMAND test_potential_file_reader WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
 set_tests_properties(PotentialFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
 
+add_executable(test_atom_styles test_atom_styles.cpp)
+target_link_libraries(test_atom_styles PRIVATE lammps GTest::GMock GTest::GTest)
+add_test(NAME AtomStyles COMMAND test_atom_styles WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+
 if (PKG_MANYBODY)
     add_executable(test_eim_potential_file_reader test_eim_potential_file_reader.cpp)
     target_link_libraries(test_eim_potential_file_reader PRIVATE lammps GTest::GMock GTest::GTest)

unittest/formats/test_atom_styles.cpp

@@ -0,0 +1,113 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "atom.h"
+#include "input.h"
+#include "lammps.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <cstdio>
+#include <cstring>
+#include <mpi.h>
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+namespace LAMMPS_NS {
+using ::testing::Eq;
+
+class AtomStyleTest : public ::testing::Test {
+protected:
+    LAMMPS *lmp;
+
+    void SetUp() override
+    {
+        const char *args[] = {"SimpleCommandsTest", "-log", "none", "-echo", "screen", "-nocite"};
+        char **argv        = (char **)args;
+        int argc           = sizeof(args) / sizeof(char *);
+        if (!verbose) ::testing::internal::CaptureStdout();
+        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+
+    void TearDown() override
+    {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        delete lmp;
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+};
+
+TEST_F(AtomStyleTest, atomic)
+{
+    ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
+    ASSERT_NE(lmp->atom->avec, nullptr);
+    ASSERT_EQ(lmp->atom->natoms, 0);
+    ASSERT_EQ(lmp->atom->nlocal, 0);
+    ASSERT_EQ(lmp->atom->nghost, 0);
+    ASSERT_EQ(lmp->atom->nmax, 1);
+    ASSERT_EQ(lmp->atom->tag_enable, 1);
+    ASSERT_EQ(lmp->atom->molecular, 0);
+    ASSERT_EQ(lmp->atom->nellipsoids, 0);
+    ASSERT_EQ(lmp->atom->nlines, 0);
+    ASSERT_EQ(lmp->atom->ntris, 0);
+    ASSERT_EQ(lmp->atom->nbodies, 0);
+    ASSERT_EQ(lmp->atom->nbonds, 0);
+    ASSERT_EQ(lmp->atom->nangles, 0);
+    ASSERT_EQ(lmp->atom->ndihedrals, 0);
+    ASSERT_EQ(lmp->atom->nimpropers, 0);
+    ASSERT_EQ(lmp->atom->ntypes, 0);
+    ASSERT_EQ(lmp->atom->nbondtypes, 0);
+    ASSERT_EQ(lmp->atom->nangletypes, 0);
+    ASSERT_EQ(lmp->atom->ndihedraltypes, 0);
+    ASSERT_EQ(lmp->atom->nimpropertypes, 0);
+    ASSERT_EQ(lmp->atom->bond_per_atom, 0);
+    ASSERT_EQ(lmp->atom->angle_per_atom, 0);
+    ASSERT_EQ(lmp->atom->dihedral_per_atom, 0);
+    ASSERT_EQ(lmp->atom->improper_per_atom, 0);
+    ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0);
+    ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0);
+    ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0);
+    ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0);
+
+    ASSERT_EQ(lmp->atom->tag, nullptr);
+    ASSERT_EQ(lmp->atom->type, nullptr);
+    ASSERT_EQ(lmp->atom->mask, nullptr);
+    ASSERT_EQ(lmp->atom->image, nullptr);
+    ASSERT_EQ(lmp->atom->x, nullptr);
+    ASSERT_EQ(lmp->atom->v, nullptr);
+    ASSERT_EQ(lmp->atom->f, nullptr);
+    ASSERT_EQ(lmp->atom->rmass, nullptr);
+    ASSERT_EQ(lmp->atom->q, nullptr);
+    ASSERT_EQ(lmp->atom->mu, nullptr);
+    //    ASSERT_NE(lmp->atom->,nullptr);
+    //    ASSERT_EQ(lmp->atom->firstgroup, -1);
+    //    ASSERT_EQ(lmp->atom->firstgroupname, nullptr);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("atom_style charge");
+    lmp->input->one("atom_style atomic");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+}
+
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+    return RUN_ALL_TESTS();
+}