Unverified Commit 6ed41033 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

synchronize flow of control and formatting between pair_style, bond_style and angle_style

parent 9fc6abb2

unittest/force-styles/angle_style.cpp

+129 −123
Original line number Diff line number Diff line
@@ -207,15 +207,12 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) 
    for (auto& angle_coeff : cfg.angle_coeff) {

        command("angle_coeff " + angle_coeff);

    }



    for (auto& post_command : cfg.post_commands) {

        command(post_command);

    }



    command("run 0 post no");

}





// re-generate yaml file with current settings.



void generate_yaml_file(const char *outfile, const TestConfig &config)
@@ -445,6 +442,9 @@ TEST(AngleStyle, plain) { 
    lmp = init_lammps(argc,argv,test_config,false);

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



    // skip over these tests if newton bond is forced to be on

    if (lmp->force->newton_bond == 0) {



        f=lmp->atom->f;

        tag=lmp->atom->tag;

        stats.reset();
@@ -506,6 +506,7 @@ TEST(AngleStyle, plain) { 
        EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);

        if (print_stats)

            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;

    }



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

    restart_lammps(lmp, test_config);
@@ -588,6 +589,7 @@ TEST(AngleStyle, omp) { 
    ::testing::internal::CaptureStdout();

    LAMMPS *lmp = init_lammps(argc,argv,test_config,true);

    std::string output = ::testing::internal::GetCapturedStdout();

    if (verbose) std::cout << output;



    if (!lmp) {

        std::cerr << "One or more prerequisite styles with /omp suffix\n"
@@ -683,6 +685,9 @@ TEST(AngleStyle, omp) { 
    lmp = init_lammps(argc,argv,test_config,false);

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



    // skip over these tests if newton bond is forced to be on

    if (lmp->force->newton_bond == 0) {



        f=lmp->atom->f;

        tag=lmp->atom->tag;

        stats.reset();
@@ -746,6 +751,7 @@ TEST(AngleStyle, omp) { 
            EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);

        if (print_stats)

            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;

    }



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

    cleanup_lammps(lmp,test_config);

unittest/force-styles/bond_style.cpp

+135 −128
Original line number Diff line number Diff line
@@ -74,7 +74,7 @@ LAMMPS *init_lammps(int argc, char **argv, 
    // check if prerequisite styles are available

    Info *info = new Info(lmp);

    int nfail = 0;

    for (auto prerequisite : cfg.prerequisites) {

    for (auto& prerequisite : cfg.prerequisites) {

        std::string style = prerequisite.second;



        // this is a test for bond styles, so if the suffixed
@@ -207,11 +207,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg) 
    for (auto& bond_coeff : cfg.bond_coeff) {

        command("bond_coeff " + bond_coeff);

    }



    for (auto& post_command : cfg.post_commands) {

        command(post_command);

    }



    command("run 0 post no");

}
@@ -227,7 +225,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) 
    if (!lmp) {

        std::cerr << "One or more prerequisite styles are not available "

            "in this LAMMPS configuration:\n";

        for (auto prerequisite : config.prerequisites) {

        for (auto& prerequisite : config.prerequisites) {

            std::cerr << prerequisite.first << "_style "

                      << prerequisite.second << "\n";

        }
@@ -255,21 +253,21 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) 


    // prerequisites

    block.clear();

    for (auto prerequisite :  config.prerequisites) {

    for (auto& prerequisite :  config.prerequisites) {

        block += prerequisite.first + " " + prerequisite.second + "\n";

    }

    writer.emit_block("prerequisites", block);



    // pre_commands

    block.clear();

    for (auto command :  config.pre_commands) {

    for (auto& command :  config.pre_commands) {

        block += command + "\n";

    }

    writer.emit_block("pre_commands", block);



    // post_commands

    block.clear();

    for (auto command : config.post_commands) {

    for (auto& command : config.post_commands) {

        block += command + "\n";

    }

    writer.emit_block("post_commands", block);
@@ -282,7 +280,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) 


    // bond_coeff

    block.clear();

    for (auto bond_coeff : config.bond_coeff) {

    for (auto& bond_coeff : config.bond_coeff) {

        block += bond_coeff + "\n";

    }

    writer.emit_block("bond_coeff", block);
@@ -290,7 +288,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) 
    // extract

    block.clear();

    std::stringstream outstr;

    for (auto data : config.extract) {

    for (auto& data : config.extract) {

        outstr << data.first << " " << data.second << std::endl;

    }

    writer.emit_block("extract", outstr.str());
@@ -357,7 +355,7 @@ TEST(BondStyle, plain) { 
    if (!lmp) {

        std::cerr << "One or more prerequisite styles are not available "

            "in this LAMMPS configuration:\n";

        for (auto prerequisite : test_config.prerequisites) {

        for (auto& prerequisite : test_config.prerequisites) {

            std::cerr << prerequisite.first << "_style "

                      << prerequisite.second << "\n";

        }
@@ -444,6 +442,9 @@ TEST(BondStyle, plain) { 
    lmp = init_lammps(argc,argv,test_config,false);

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



    // skip over these tests if newton bond is forced to be on

    if (lmp->force->newton_bond == 0) {



        f=lmp->atom->f;

        tag=lmp->atom->tag;

        stats.reset();
@@ -505,6 +506,7 @@ TEST(BondStyle, plain) { 
        EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);

        if (print_stats)

            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;

    }



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

    restart_lammps(lmp, test_config);
@@ -587,11 +589,12 @@ TEST(BondStyle, omp) { 
    ::testing::internal::CaptureStdout();

    LAMMPS *lmp = init_lammps(argc,argv,test_config,true);

    std::string output = ::testing::internal::GetCapturedStdout();

    if (verbose) std::cout << output;



    if (!lmp) {

        std::cerr << "One or more prerequisite styles with /omp suffix\n"

            "are not available in this LAMMPS configuration:\n";

        for (auto prerequisite : test_config.prerequisites) {

        for (auto& prerequisite : test_config.prerequisites) {

            std::cerr << prerequisite.first << "_style "

                      << prerequisite.second << "\n";

        }
@@ -622,7 +625,6 @@ TEST(BondStyle, omp) { 


    Bond *bond = lmp->force->bond;

    double *stress = bond->virial;



    stats.reset();

    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);

    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
@@ -682,6 +684,9 @@ TEST(BondStyle, omp) { 
    lmp = init_lammps(argc,argv,test_config,false);

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



    // skip over these tests if newton bond is forced to be on

    if (lmp->force->newton_bond == 0) {



        f=lmp->atom->f;

        tag=lmp->atom->tag;

        stats.reset();
@@ -745,6 +750,7 @@ TEST(BondStyle, omp) { 
            EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);

        if (print_stats)

            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;

    }



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

    cleanup_lammps(lmp,test_config);
@@ -760,6 +766,7 @@ TEST(BondStyle, single) { 
    if (!verbose) ::testing::internal::CaptureStdout();

    LAMMPS *lmp = init_lammps(argc,argv,test_config);

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



    if (!lmp) {

        std::cerr << "One or more prerequisite styles are not available "

            "in this LAMMPS configuration:\n";

unittest/force-styles/pair_style.cpp

+1 −1

File changed.

Contains only whitespace changes.

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