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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS Development team: developers@lammps.org
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 "../testing/core.h"
#include "../testing/systems/melt.h"
#include "../testing/utils.h"
#include "fmt/format.h"
#include "output.h"
#include "thermo.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <string>
using ::testing::Eq;
char *BINARY2TXT_EXECUTABLE = nullptr;
bool verbose = false;
namespace LAMMPS_NS {
class DumpLocalTest : public MeltTest {
std::string dump_style = "local";
public:
void enable_triclinic()
{
BEGIN_HIDE_OUTPUT();
command("change_box all triclinic");
END_HIDE_OUTPUT();
}
void generate_dump(const std::string &dump_file, const std::string &dump_options,
const std::string &dump_modify_options, int ntimesteps)
{
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, dump_options));
if (!dump_modify_options.empty()) {
command(fmt::format("dump_modify id {}", dump_modify_options));
}
command(fmt::format("run {} post no", ntimesteps));
END_HIDE_OUTPUT();
}
void continue_dump(int ntimesteps)
{
BEGIN_HIDE_OUTPUT();
command(fmt::format("run {} pre no post no", ntimesteps));
END_HIDE_OUTPUT();
}
void SetUp() override
{
MeltTest::SetUp();
BEGIN_HIDE_OUTPUT();
command("compute comp all pair/local dist eng");
END_HIDE_OUTPUT();
}
};
TEST_F(DumpLocalTest, run0)
{
const auto *dump_file = "dump_local_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_EQ(lines.size(), 873);
ASSERT_THAT(lines[0], Eq("ITEM: TIMESTEP"));
ASSERT_EQ(std::stoi(lines[1]), 0);
ASSERT_THAT(lines[2], Eq("ITEM: NUMBER OF ENTRIES"));
ASSERT_EQ(std::stoi(lines[3]), 864);
ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp"));
ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
ASSERT_EQ(utils::split_words(lines[6]).size(), 2);
ASSERT_EQ(utils::split_words(lines[7]).size(), 2);
ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1]"));
ASSERT_EQ(utils::split_words(lines[9]).size(), 2);
ASSERT_THAT(lines[9], Eq("1 1.18765 "));
delete_file(dump_file);
}
TEST_F(DumpLocalTest, label_run0)
{
const auto *dump_file = "dump_local_label_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "label ELEMENTS", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_THAT(lines[2], Eq("ITEM: NUMBER OF ELEMENTS"));
ASSERT_THAT(lines[8], Eq("ITEM: ELEMENTS index c_comp[1]"));
delete_file(dump_file);
}
TEST_F(DumpLocalTest, format_line_run0)
{
const auto *dump_file = "dump_local_format_line_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "format line \"%d %20.8g\"", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_EQ(utils::split_words(lines[9]).size(), 2);
ASSERT_THAT(lines[9], Eq("1 1.1876539 "));
delete_file(dump_file);
}
TEST_F(DumpLocalTest, format_int_run0)
{
const auto *dump_file = "dump_local_format_int_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "format int \"%20d\"", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_EQ(utils::split_words(lines[9]).size(), 2);
ASSERT_THAT(lines[9], Eq(" 1 1.18765 "));
delete_file(dump_file);
}
TEST_F(DumpLocalTest, format_float_run0)
{
const auto *dump_file = "dump_local_format_float_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "format float \"%20.5g\"", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_EQ(utils::split_words(lines[9]).size(), 2);
ASSERT_THAT(lines[9], Eq("1 1.1877 "));
delete_file(dump_file);
}
TEST_F(DumpLocalTest, format_column_run0)
{
const auto *dump_file = "dump_local_format_column_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "format 1 \"%20d\"", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_EQ(utils::split_words(lines[9]).size(), 2);
ASSERT_THAT(lines[9], Eq(" 1 1.18765 "));
delete_file(dump_file);
}
TEST_F(DumpLocalTest, no_buffer_run0)
{
const auto *dump_file = "dump_local_format_line_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "buffer no", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_EQ(lines.size(), 873);
ASSERT_THAT(lines[0], Eq("ITEM: TIMESTEP"));
ASSERT_EQ(std::stoi(lines[1]), 0);
ASSERT_THAT(lines[2], Eq("ITEM: NUMBER OF ENTRIES"));
ASSERT_EQ(std::stoi(lines[3]), 864);
ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp"));
ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
ASSERT_EQ(utils::split_words(lines[6]).size(), 2);
ASSERT_EQ(utils::split_words(lines[7]).size(), 2);
ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1]"));
ASSERT_EQ(utils::split_words(lines[9]).size(), 2);
ASSERT_THAT(lines[9], Eq("1 1.18765 "));
delete_file(dump_file);
}
TEST_F(DumpLocalTest, with_units_run0)
{
const auto *dump_file = "dump_with_units_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "units yes", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_EQ(lines.size(), 875);
ASSERT_THAT(lines[0], Eq("ITEM: UNITS"));
ASSERT_THAT(lines[1], Eq("lj"));
ASSERT_THAT(lines[2], Eq("ITEM: TIMESTEP"));
ASSERT_EQ(std::stoi(lines[3]), 0);
ASSERT_THAT(lines[4], Eq("ITEM: NUMBER OF ENTRIES"));
ASSERT_EQ(std::stoi(lines[5]), 864);
}
TEST_F(DumpLocalTest, with_time_run0)
{
const auto *dump_file = "dump_with_time_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "time yes", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_EQ(lines.size(), 875);
ASSERT_THAT(lines[0], Eq("ITEM: TIME"));
ASSERT_THAT(std::stof(lines[1]), 0.0);
ASSERT_THAT(lines[2], Eq("ITEM: TIMESTEP"));
ASSERT_EQ(std::stoi(lines[3]), 0);
ASSERT_THAT(lines[4], Eq("ITEM: NUMBER OF ENTRIES"));
ASSERT_EQ(std::stoi(lines[5]), 864);
}
TEST_F(DumpLocalTest, triclinic_run0)
{
const auto *dump_file = "dump_local_triclinic_run0.melt";
enable_triclinic();
generate_dump(dump_file, "index c_comp[1]", "", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp"));
ASSERT_EQ(utils::split_words(lines[5]).size(), 3);
ASSERT_EQ(utils::split_words(lines[6]).size(), 3);
ASSERT_EQ(utils::split_words(lines[7]).size(), 3);
delete_file(dump_file);
}
} // 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 = LAMMPS_NS::utils::split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
BINARY2TXT_EXECUTABLE = getenv("BINARY2TXT_EXECUTABLE");
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}
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