add unit test for delete_atoms

unittest/commands/CMakeLists.txt

@@ -21,6 +21,10 @@ add_executable(test_groups test_groups.cpp)
 target_link_libraries(test_groups PRIVATE lammps GTest::GMock)
 add_test(NAME Groups COMMAND test_groups)
 
+add_executable(test_delete_atoms test_delete_atoms.cpp)
+target_link_libraries(test_delete_atoms PRIVATE lammps GTest::GMock)
+add_test(NAME DeleteAtoms COMMAND test_delete_atoms)
+
 add_executable(test_variables test_variables.cpp)
 target_link_libraries(test_variables PRIVATE lammps GTest::GMock)
 add_test(NAME Variables COMMAND test_variables)

unittest/commands/test_delete_atoms.cpp

@@ -0,0 +1,151 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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 "lammps.h"
+
+#include "atom.h"
+#include "group.h"
+#include "info.h"
+#include "input.h"
+#include "math_const.h"
+#include "region.h"
+#include "variable.h"
+
+#include "../testing/core.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <cstring>
+#include <vector>
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using LAMMPS_NS::MathConst::MY_PI;
+using LAMMPS_NS::utils::split_words;
+
+namespace LAMMPS_NS {
+using ::testing::ContainsRegex;
+using ::testing::ExitedWithCode;
+using ::testing::StrEq;
+
+class DeleteAtomsTest : public LAMMPSTest {
+protected:
+    Atom *atom;
+
+    void SetUp() override
+    {
+        testbinary = "DeleteAtomsTest";
+        args       = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
+        LAMMPSTest::SetUp();
+        atom = lmp->atom;
+    }
+
+    void TearDown() override
+    {
+        LAMMPSTest::TearDown();
+        platform::unlink("test_variable.file");
+        platform::unlink("test_variable.atomfile");
+    }
+
+    void atomic_system()
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("units real");
+        command("lattice sc 1.0 origin 0.125 0.125 0.125");
+        command("region box block -4 4 -4 4 -4 4");
+        command("create_box 8 box");
+        command("create_atoms 1 box");
+        command("mass * 1.0");
+        command("region left block -2.0 -1.0 INF INF INF INF");
+        command("region right block 0.5  2.0 INF INF INF INF");
+        command("region top block INF INF -2.0 -1.0 INF INF");
+        command("set region left type 2");
+        command("set region right type 3");
+        command("group top region top");
+        END_HIDE_OUTPUT();
+    }
+
+    void molecular_system()
+    {
+        HIDE_OUTPUT([&] {
+            command("fix props all property/atom mol rmass q");
+        });
+        atomic_system();
+        BEGIN_HIDE_OUTPUT();
+        command("variable molid atom floor(id/4)+1");
+        command("variable charge atom 2.0*sin(PI/32*id)");
+        command("set atom * mol v_molid");
+        command("set atom * charge v_charge");
+        command("set type 1 mass 0.5");
+        command("set type 2*4 mass 2.0");
+        END_HIDE_OUTPUT();
+    }
+};
+
+TEST_F(DeleteAtomsTest, Simple)
+{
+    atomic_system();
+    ASSERT_EQ(atom->natoms, 512);
+
+    HIDE_OUTPUT([&] {
+        command("delete_atoms group top");
+    });
+    ASSERT_EQ(atom->natoms, 448);
+
+    HIDE_OUTPUT([&] {
+        command("delete_atoms region left");
+    });
+    ASSERT_EQ(atom->natoms, 392);
+
+    HIDE_OUTPUT([&] {
+        command("delete_atoms porosity all right 0.5 43252");
+    });
+    ASSERT_EQ(atom->natoms, 362);
+
+    HIDE_OUTPUT([&] {
+        command("variable checker atom sin(4*PI*x/lx)*sin(4*PI*y/ly)*sin(4*PI*z/lz)>0");
+        command("delete_atoms variable checker");
+    });
+    ASSERT_EQ(atom->natoms, 177);
+
+    TEST_FAILURE(".*ERROR: Illegal delete_atoms command: missing argument.*",
+                 command("delete_atoms"););
+    TEST_FAILURE(".*ERROR: Unknown delete_atoms sub-command: xxx.*", command("delete_atoms xxx"););
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}