Unverified Commit 2351f99b authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add (incomplete) tester for reset_mol_ids (with a little use of reset_ids, too)

parent 89f0116e

unittest/commands/CMakeLists.txt

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@@ -2,3 +2,8 @@ 
add_executable(test_simple_commands test_simple_commands.cpp)

target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest)

add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})



add_executable(test_reset_mol_ids test_reset_mol_ids.cpp)

target_compile_definitions(test_reset_mol_ids PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})

target_link_libraries(test_reset_mol_ids PRIVATE lammps GTest::GMock GTest::GTest)

add_test(NAME ResetMolIDs COMMAND test_reset_mol_ids WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

unittest/commands/data.fourmol

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../force-styles/tests/data.fourmol
 
 No newline at end of file

unittest/commands/in.fourmol

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../force-styles/tests/in.fourmol
 
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unittest/commands/test_reset_mol_ids.cpp

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/* ----------------------------------------------------------------------

   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 "fmt/format.h"

#include "info.h"

#include "input.h"

#include "lammps.h"

#include "output.h"

#include "update.h"

#include "utils.h"

#include "gmock/gmock.h"

#include "gtest/gtest.h"



#include <cstdio>

#include <mpi.h>



// whether to print verbose output (i.e. not capturing LAMMPS screen output).

bool verbose = false;



using LAMMPS_NS::utils::split_words;



namespace LAMMPS_NS {

using ::testing::MatchesRegex;



#define GETIDX(i) lmp->atom->map(i)



#define TEST_FAILURE(...)                \

    if (Info::has_exceptions()) {        \

        ASSERT_ANY_THROW({__VA_ARGS__}); \

    } else {                             \

        ASSERT_DEATH({__VA_ARGS__}, ""); \

    }



#define STRINGIFY(val) XSTR(val)

#define XSTR(val) #val



class ResetMolIDsTest : public ::testing::Test {

protected:

    LAMMPS *lmp;



    void SetUp() override

    {

        const char *args[] = {"ResetMolIDsTest", "-log", "none", "-nocite", "-echo", "screen"};

        char **argv        = (char **)args;

        int argc           = sizeof(args) / sizeof(char *);

        if (!verbose) ::testing::internal::CaptureStdout();

        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);

        Info *info = new Info(lmp);

        if (info->has_style("atom","full")) {

            lmp->input->one("variable input_dir index " STRINGIFY(TEST_INPUT_FOLDER));

            lmp->input->one("include ${input_dir}/in.fourmol");

        }

        if (!verbose) ::testing::internal::GetCapturedStdout();

    }



    void TearDown() override

    {

        if (!verbose) ::testing::internal::CaptureStdout();

        delete lmp;

        if (!verbose) ::testing::internal::GetCapturedStdout();

    }

};



TEST_F(ResetMolIDsTest, Plain)

{

    if (lmp->atom->natoms == 0) GTEST_SKIP();



    auto molid = lmp->atom->molecule;

    ASSERT_EQ(molid[GETIDX(1)], 1);

    ASSERT_EQ(molid[GETIDX(2)], 1);

    ASSERT_EQ(molid[GETIDX(3)], 1);

    ASSERT_EQ(molid[GETIDX(4)], 1);

    ASSERT_EQ(molid[GETIDX(5)], 1);

    ASSERT_EQ(molid[GETIDX(6)], 1);

    ASSERT_EQ(molid[GETIDX(7)], 1);

    ASSERT_EQ(molid[GETIDX(8)], 2);

    ASSERT_EQ(molid[GETIDX(9)], 2);

    ASSERT_EQ(molid[GETIDX(10)], 2);

    ASSERT_EQ(molid[GETIDX(11)], 2);

    ASSERT_EQ(molid[GETIDX(12)], 2);

    ASSERT_EQ(molid[GETIDX(13)], 2);

    ASSERT_EQ(molid[GETIDX(14)], 2);

    ASSERT_EQ(molid[GETIDX(15)], 2);

    ASSERT_EQ(molid[GETIDX(16)], 2);

    ASSERT_EQ(molid[GETIDX(17)], 2);

    ASSERT_EQ(molid[GETIDX(18)], 3);

    ASSERT_EQ(molid[GETIDX(19)], 3);

    ASSERT_EQ(molid[GETIDX(20)], 3);

    ASSERT_EQ(molid[GETIDX(21)], 4);

    ASSERT_EQ(molid[GETIDX(22)], 4);

    ASSERT_EQ(molid[GETIDX(23)], 4);

    ASSERT_EQ(molid[GETIDX(24)], 5);

    ASSERT_EQ(molid[GETIDX(25)], 5);

    ASSERT_EQ(molid[GETIDX(26)], 5);

    ASSERT_EQ(molid[GETIDX(27)], 6);

    ASSERT_EQ(molid[GETIDX(28)], 6);

    ASSERT_EQ(molid[GETIDX(29)], 6);



    // the original data file has two different molecule IDs

    // for two residues of the same molecule/fragment.

    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("reset_mol_ids all");

    if (!verbose) ::testing::internal::GetCapturedStdout();



    ASSERT_EQ(molid[GETIDX(1)], 1);

    ASSERT_EQ(molid[GETIDX(2)], 1);

    ASSERT_EQ(molid[GETIDX(3)], 1);

    ASSERT_EQ(molid[GETIDX(4)], 1);

    ASSERT_EQ(molid[GETIDX(5)], 1);

    ASSERT_EQ(molid[GETIDX(6)], 1);

    ASSERT_EQ(molid[GETIDX(7)], 1);

    ASSERT_EQ(molid[GETIDX(8)], 1);

    ASSERT_EQ(molid[GETIDX(9)], 1);

    ASSERT_EQ(molid[GETIDX(10)], 1);

    ASSERT_EQ(molid[GETIDX(11)], 1);

    ASSERT_EQ(molid[GETIDX(12)], 1);

    ASSERT_EQ(molid[GETIDX(13)], 1);

    ASSERT_EQ(molid[GETIDX(14)], 1);

    ASSERT_EQ(molid[GETIDX(15)], 1);

    ASSERT_EQ(molid[GETIDX(16)], 1);

    ASSERT_EQ(molid[GETIDX(17)], 1);

    ASSERT_EQ(molid[GETIDX(18)], 2);

    ASSERT_EQ(molid[GETIDX(19)], 2);

    ASSERT_EQ(molid[GETIDX(20)], 2);

    ASSERT_EQ(molid[GETIDX(21)], 3);

    ASSERT_EQ(molid[GETIDX(22)], 3);

    ASSERT_EQ(molid[GETIDX(23)], 3);

    ASSERT_EQ(molid[GETIDX(24)], 4);

    ASSERT_EQ(molid[GETIDX(25)], 4);

    ASSERT_EQ(molid[GETIDX(26)], 4);

    ASSERT_EQ(molid[GETIDX(27)], 5);

    ASSERT_EQ(molid[GETIDX(28)], 5);

    ASSERT_EQ(molid[GETIDX(29)], 5);

}



TEST_F(ResetMolIDsTest, DeletePlusAtomID)

{

    if (lmp->atom->natoms == 0) GTEST_SKIP();



    auto molid = lmp->atom->molecule;



    // delete two water molecules

    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("group allwater molecule 3:6");

    lmp->input->one("group twowater molecule 4:6:2");

    lmp->input->one("delete_atoms group twowater compress no bond yes");

    lmp->input->one("reset_mol_ids all");

    if (!verbose) ::testing::internal::GetCapturedStdout();

    ASSERT_EQ(lmp->atom->natoms, 23);

    ASSERT_EQ(lmp->atom->map_tag_max, 26);



    EXPECT_EQ(molid[GETIDX(1)], 1);

    EXPECT_EQ(molid[GETIDX(2)], 1);

    EXPECT_EQ(molid[GETIDX(3)], 1);

    EXPECT_EQ(molid[GETIDX(4)], 1);

    EXPECT_EQ(molid[GETIDX(5)], 1);

    EXPECT_EQ(molid[GETIDX(6)], 1);

    EXPECT_EQ(molid[GETIDX(7)], 1);

    EXPECT_EQ(molid[GETIDX(8)], 1);

    EXPECT_EQ(molid[GETIDX(9)], 1);

    EXPECT_EQ(molid[GETIDX(10)], 1);

    EXPECT_EQ(molid[GETIDX(11)], 1);

    EXPECT_EQ(molid[GETIDX(12)], 1);

    EXPECT_EQ(molid[GETIDX(13)], 1);

    EXPECT_EQ(molid[GETIDX(14)], 1);

    EXPECT_EQ(molid[GETIDX(15)], 1);

    EXPECT_EQ(molid[GETIDX(16)], 1);

    EXPECT_EQ(molid[GETIDX(17)], 1);

    EXPECT_EQ(molid[GETIDX(18)], 2);

    EXPECT_EQ(molid[GETIDX(19)], 2);

    EXPECT_EQ(molid[GETIDX(20)], 2);

    EXPECT_EQ(molid[GETIDX(24)], 3);

    EXPECT_EQ(molid[GETIDX(25)], 3);

    EXPECT_EQ(molid[GETIDX(26)], 3);



    // now also check and reset the atom ids



    EXPECT_GE(GETIDX(1), 0);

    EXPECT_GE(GETIDX(2), 0);

    EXPECT_GE(GETIDX(3), 0);

    EXPECT_GE(GETIDX(4), 0);

    EXPECT_GE(GETIDX(5), 0);

    EXPECT_GE(GETIDX(6), 0);

    EXPECT_GE(GETIDX(7), 0);

    EXPECT_GE(GETIDX(8), 0);

    EXPECT_GE(GETIDX(9), 0);

    EXPECT_GE(GETIDX(10), 0);

    EXPECT_GE(GETIDX(11), 0);

    EXPECT_GE(GETIDX(12), 0);

    EXPECT_GE(GETIDX(13), 0);

    EXPECT_GE(GETIDX(14), 0);

    EXPECT_GE(GETIDX(15), 0);

    EXPECT_GE(GETIDX(16), 0);

    EXPECT_GE(GETIDX(17), 0);

    EXPECT_GE(GETIDX(18), 0);

    EXPECT_GE(GETIDX(19), 0);

    EXPECT_GE(GETIDX(20), 0);

    EXPECT_EQ(GETIDX(21), -1);

    EXPECT_EQ(GETIDX(22), -1);

    EXPECT_EQ(GETIDX(23), -1);

    EXPECT_GE(GETIDX(24), 0);

    EXPECT_GE(GETIDX(25), 0);

    EXPECT_GE(GETIDX(26), 0);



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("reset_ids");

    if (!verbose) ::testing::internal::GetCapturedStdout();



    ASSERT_EQ(lmp->atom->map_tag_max, 23);

    for (int i = 1; i <= 23; ++i)

        EXPECT_GE(GETIDX(i), 0);

}



// TEST_FAILURE(lmp->input->one("reset_mol_ids all"););

// ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Unknown command.*"));



} // namespace LAMMPS_NS



int main(int argc, char **argv)

{

    MPI_Init(&argc, &argv);

    ::testing::InitGoogleMock(&argc, argv);



    // 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;

}

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