add basic unit tests for labelmap command

unittest/commands/CMakeLists.txt

@@ -33,6 +33,11 @@ add_executable(test_set_property test_set_property.cpp)
 target_link_libraries(test_set_property PRIVATE lammps GTest::GMock)
 add_test(NAME SetProperty COMMAND test_set_property)
 
+add_executable(test_labelmap test_labelmap.cpp)
+target_compile_definitions(test_labelmap PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
+target_link_libraries(test_labelmap PRIVATE lammps GTest::GMock)
+add_test(NAME Labelmap COMMAND test_labelmap)
+
 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_labelmap.cpp

@@ -0,0 +1,147 @@
+/* ----------------------------------------------------------------------
+   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 "compute.h"
+#include "domain.h"
+#include "math_const.h"
+#include "modify.h"
+
+#include "../testing/core.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#define STRINGIFY(val) XSTR(val)
+#define XSTR(val) #val
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using ::testing::ContainsRegex;
+using ::testing::ExitedWithCode;
+using ::testing::StrEq;
+
+namespace LAMMPS_NS {
+class SetTest : public LAMMPSTest {
+protected:
+    Atom *atom;
+    Domain *domain;
+    void SetUp() override
+    {
+        testbinary = "SetTest";
+        args       = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
+        LAMMPSTest::SetUp();
+        atom   = lmp->atom;
+        domain = lmp->domain;
+    }
+
+    void TearDown() override { LAMMPSTest::TearDown(); }
+
+    void atomic_system(const std::string &atom_style, const std::string units = "real")
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("atom_style " + atom_style);
+        command("atom_modify map array");
+        command("units " + units);
+        command("lattice sc 1.0 origin 0.125 0.125 0.125");
+        command("region box block 0 2 0 2 0 2");
+        command("create_box 8 box");
+        command("create_atoms 1 box");
+        command("mass * 1.0");
+        command("region left block 0.0 1.0 INF INF INF INF");
+        command("region right block 1.0 2.0 INF INF INF INF");
+        command("region top block INF INF 0.0 1.0 INF INF");
+        command("region bottom block INF INF 1.0 2.0 INF INF");
+        command("region front block INF INF INF INF 0.0 1.0");
+        command("region back block INF INF INF 1.0 2.0 INF");
+        command("group top region top");
+        command("group bottom region bottom");
+        END_HIDE_OUTPUT();
+    }
+
+    bool molecular_system()
+    {
+        if (info->has_style("atom", "full")) {
+            BEGIN_HIDE_OUTPUT();
+            command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\"");
+            command("include \"${input_dir}/in.fourmol\"");
+            command("group allwater molecule 3:6");
+            command("region half block 0.0 INF INF INF INF INF");
+            END_HIDE_OUTPUT();
+            return true;
+        } else
+            return false;
+    }
+};
+
+TEST_F(SetTest, NoBoxNoAtoms)
+{
+    ASSERT_EQ(atom->natoms, 0);
+    ASSERT_EQ(domain->box_exist, 0);
+    TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
+                 command("labelmap atom 3 C1"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Labelmap atom type 0 must be within 1-4.*",
+                 command("labelmap atom 0 C1"););
+    TEST_FAILURE(".*ERROR: Labelmap atom type 5 must be within 1-4.*",
+                 command("labelmap atom 5 C1"););
+    TEST_FAILURE(".*ERROR: Label 1C for atom type 1 must not start with a number.*",
+                 command("labelmap atom 1 1C"););
+
+    TEST_FAILURE(".*ERROR: No bond types allowed with current box settings.*",
+                 command("labelmap bond 1 C1-C1"););
+    TEST_FAILURE(".*ERROR: No angle types allowed with current box settings.*",
+                 command("labelmap angle 1 C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No dihedral types allowed with current box settings.*",
+                 command("labelmap dihedral 1 C1-C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No improper types allowed with current box settings.*",
+                 command("labelmap improper 1 C1-C1-C1-C1"););
+
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom 0"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom"););
+}
+
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !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 = LAMMPS_NS::utils::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;
+}