add minimal unit test program for molecule files

2021-03-02 11:07:03 -05:00
parent 371ee63c2c
commit 01a32b67b0
2 changed files with 133 additions and 0 deletions
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@ -0,0 +1,129 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://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 "info.h"
+#include "input.h"
+#include "lammps.h"
+#include "molecule.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <cstdio>
+#include <mpi.h>
+#include <fstream>
+#include <string>
+
+using namespace LAMMPS_NS;
+
+using testing::MatchesRegex;
+using testing::StrEq;
+
+using utils::split_words;
+
+#if defined(OMPI_MAJOR_VERSION)
+const bool have_openmpi = true;
+#else
+const bool have_openmpi = false;
+#endif
+
+#define TEST_FAILURE(errmsg, ...)                                 \
+    if (Info::has_exceptions()) {                                 \
+        ::testing::internal::CaptureStdout();                     \
+        ASSERT_ANY_THROW({__VA_ARGS__});                          \
+        auto mesg = ::testing::internal::GetCapturedStdout();     \
+        ASSERT_THAT(mesg, MatchesRegex(errmsg));                  \
+    } else {                                                      \
+        if (!have_openmpi) {                                      \
+            ::testing::internal::CaptureStdout();                 \
+            ASSERT_DEATH({__VA_ARGS__}, "");                      \
+            auto mesg = ::testing::internal::GetCapturedStdout(); \
+            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \
+        }                                                         \
+    }
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+class MoleculeFileTest : public ::testing::Test {
+protected:
+    LAMMPS *lmp;
+
+    void SetUp() override
+    {
+        const char *args[] = {"MoleculeFileTest", "-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();
+        ASSERT_NE(lmp, nullptr);
+    }
+
+    void TearDown() override
+    {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        delete lmp;
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+
+    void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content)
+    {
+        std::string file = name + ".mol";
+        std::ofstream mol(file, std::ofstream::trunc);
+        mol << content << std::endl;
+        mol.close();
+
+        lmp->input->one(fmt::format("molecule {} {} {}",name,file,args));
+        remove(file.c_str());
+    }       
+};
+
+TEST_F(MoleculeFileTest, minimal)
+{
+    ::testing::internal::CaptureStdout();
+    run_mol_cmd(test_info_->name(),"","Comment\n"
+                "1 atoms\n\n"
+                " Coords\n\n"
+                " 1 0.0 0.0 0.0\n");
+    auto output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+    ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules"
+                                    ".*1 atoms.*0 bonds.*0. angles.*"));
+}
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (have_openmpi && !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;
+}