982 lines
31 KiB
C++
982 lines
31 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS Development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "../testing/core.h"
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#include "../testing/systems/melt.h"
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#include "../testing/utils.h"
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#include "fmt/format.h"
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#include "output.h"
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#include "thermo.h"
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#include "utils.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <fstream>
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#include <string>
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#include <vector>
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using ::testing::Eq;
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char *BINARY2TXT_EXECUTABLE = nullptr;
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bool verbose = false;
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namespace LAMMPS_NS {
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class DumpAtomTest : public MeltTest {
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std::string dump_style = "atom";
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public:
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void enable_triclinic()
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{
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BEGIN_HIDE_OUTPUT();
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command("change_box all triclinic");
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END_HIDE_OUTPUT();
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}
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std::string dump_filename(const std::string &ident)
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{
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return fmt::format("dump_{}_{}.melt", dump_style, ident);
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}
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std::string text_dump_filename(const std::string &ident)
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{
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return fmt::format("dump_{}_text_{}.melt", dump_style, ident);
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}
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std::string binary_dump_filename(const std::string &ident)
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{
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return fmt::format("dump_{}_binary_{}.melt.bin", dump_style, ident);
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}
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void generate_dump(const std::string &dump_file, const std::string &dump_modify_options,
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int ntimesteps)
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{
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BEGIN_HIDE_OUTPUT();
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command(fmt::format("dump id all {} 1 {}", dump_style, dump_file));
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if (!dump_modify_options.empty()) {
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command(fmt::format("dump_modify id {}", dump_modify_options));
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}
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command(fmt::format("run {} post no", ntimesteps));
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END_HIDE_OUTPUT();
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}
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void continue_dump(int ntimesteps)
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{
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BEGIN_HIDE_OUTPUT();
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command(fmt::format("run {} pre no post no", ntimesteps));
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END_HIDE_OUTPUT();
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}
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void close_dump()
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{
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BEGIN_HIDE_OUTPUT();
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command("undump id");
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END_HIDE_OUTPUT();
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}
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void generate_text_and_binary_dump(const std::string &text_file, const std::string &binary_file,
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const std::string &dump_modify_options, int ntimesteps)
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{
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BEGIN_HIDE_OUTPUT();
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command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file));
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command(fmt::format("dump id1 all {} 1 {}", dump_style, binary_file));
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if (!dump_modify_options.empty()) {
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command(fmt::format("dump_modify id0 {}", dump_modify_options));
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command(fmt::format("dump_modify id1 {}", dump_modify_options));
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}
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command(fmt::format("run {} post no", ntimesteps));
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END_HIDE_OUTPUT();
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}
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std::string convert_binary_to_text(const std::string &binary_file)
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{
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BEGIN_HIDE_OUTPUT();
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std::string cmdline = fmt::format("\"{}\" {}", BINARY2TXT_EXECUTABLE, binary_file);
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system(cmdline.c_str());
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END_HIDE_OUTPUT();
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return fmt::format("{}.txt", binary_file);
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}
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std::vector<std::string> extract_items(const std::string &file, const std::string &item)
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{
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std::string match = fmt::format("^ITEM: {}$", item);
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std::vector<std::string> values;
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std::ifstream dump(file);
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for (std::string buffer; std::getline(dump, buffer); /* */) {
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buffer = utils::trim(buffer);
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if (utils::strmatch(buffer, match)) {
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std::getline(dump, buffer);
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values.push_back(buffer);
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}
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}
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return values;
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}
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};
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TEST_F(DumpAtomTest, run0)
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{
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auto dump_file = dump_filename("run0");
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generate_dump(dump_file, "scale yes image no", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 41);
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ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
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ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs"));
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ASSERT_EQ(utils::split_words(lines[9]).size(), 5);
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ASSERT_THAT(lines[9], Eq("1 1 0 0 0"));
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, format_line_run0)
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{
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auto dump_file = dump_filename("format_line_run0");
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generate_dump(dump_file, "format line \"%d %d %20.15g %g %g\" scale yes image no", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 41);
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ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
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ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs"));
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ASSERT_EQ(utils::split_words(lines[9]).size(), 5);
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ASSERT_THAT(lines[9], Eq("1 1 0 0 0"));
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, no_scale_run0)
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{
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auto dump_file = dump_filename("no_scale_run0");
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generate_dump(dump_file, "scale off", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 41);
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ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
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ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type x y z"));
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ASSERT_EQ(utils::split_words(lines[9]).size(), 5);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, no_buffer_no_scale_run0)
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{
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auto dump_file = dump_filename("no_buffer_no_scale_run0");
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generate_dump(dump_file, "buffer false scale false", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 41);
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ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
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ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type x y z"));
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ASSERT_EQ(utils::split_words(lines[9]).size(), 5);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, no_buffer_with_scale_run0)
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{
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auto dump_file = dump_filename("no_buffer_with_scale_run0");
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generate_dump(dump_file, "buffer 0 scale 1", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 41);
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ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
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ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs"));
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ASSERT_EQ(utils::split_words(lines[9]).size(), 5);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, with_image_run0)
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{
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auto dump_file = dump_filename("with_image_run0");
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generate_dump(dump_file, "scale no image on", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 41);
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ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type x y z ix iy iz"));
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ASSERT_EQ(utils::split_words(lines[9]).size(), 8);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, with_units_run0)
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{
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auto dump_file = dump_filename("with_units_run0");
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generate_dump(dump_file, "scale false units 1", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 43);
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ASSERT_THAT(lines[0], Eq("ITEM: UNITS"));
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ASSERT_THAT(lines[1], Eq("lj"));
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ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type x y z"));
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ASSERT_EQ(utils::split_words(lines[11]).size(), 5);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, with_time_run0)
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{
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auto dump_file = dump_filename("with_time_run0");
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generate_dump(dump_file, "scale off time true", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 43);
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ASSERT_THAT(lines[0], Eq("ITEM: TIME"));
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ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type x y z"));
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ASSERT_EQ(utils::split_words(lines[11]).size(), 5);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, with_units_run1)
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{
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auto dump_file = dump_filename("with_units_run1");
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generate_dump(dump_file, "scale 0 units on", 1);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 84);
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ASSERT_THAT(lines[0], Eq("ITEM: UNITS"));
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ASSERT_THAT(lines[1], Eq("lj"));
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ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type x y z"));
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ASSERT_EQ(utils::split_words(lines[11]).size(), 5);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, no_buffer_with_scale_and_image_run0)
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{
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auto dump_file = dump_filename("no_buffer_with_scale_and_image_run0");
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generate_dump(dump_file, "buffer 0 scale 1 image true", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 41);
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ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
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ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs ix iy iz"));
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ASSERT_EQ(utils::split_words(lines[9]).size(), 8);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, triclinic_run0)
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{
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auto dump_file = dump_filename("triclinic_run0");
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enable_triclinic();
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generate_dump(dump_file, "", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 41);
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ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[5]).size(), 3);
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ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs"));
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ASSERT_EQ(utils::split_words(lines[9]).size(), 5);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, triclinic_with_units_run0)
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{
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auto dump_file = dump_filename("triclinic_with_units_run0");
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enable_triclinic();
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generate_dump(dump_file, "units on", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 43);
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ASSERT_THAT(lines[0], Eq("ITEM: UNITS"));
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ASSERT_THAT(lines[1], Eq("lj"));
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ASSERT_THAT(lines[6], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[7]).size(), 3);
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ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type xs ys zs"));
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ASSERT_EQ(utils::split_words(lines[11]).size(), 5);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, triclinic_with_time_run0)
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{
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auto dump_file = dump_filename("triclinic_with_time_run0");
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enable_triclinic();
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generate_dump(dump_file, "time on", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 43);
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ASSERT_THAT(lines[0], Eq("ITEM: TIME"));
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ASSERT_THAT(lines[6], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[7]).size(), 3);
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ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type xs ys zs"));
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ASSERT_EQ(utils::split_words(lines[11]).size(), 5);
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delete_file(dump_file);
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}
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TEST_F(DumpAtomTest, triclinic_with_image_run0)
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{
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auto dump_file = dump_filename("triclinic_with_image_run0");
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enable_triclinic();
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generate_dump(dump_file, "image yes", 0);
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ASSERT_FILE_EXISTS(dump_file);
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auto lines = read_lines(dump_file);
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ASSERT_EQ(lines.size(), 41);
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ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp"));
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ASSERT_EQ(utils::split_words(lines[5]).size(), 3);
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ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs ix iy iz"));
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ASSERT_EQ(utils::split_words(lines[9]).size(), 8);
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delete_file(dump_file);
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}
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//-------------------------------------------------------------------------------------------------
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// binary formats
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//-------------------------------------------------------------------------------------------------
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TEST_F(DumpAtomTest, binary_run0)
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{
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if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
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auto text_file = text_dump_filename("run0");
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auto binary_file = binary_dump_filename("run0");
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generate_text_and_binary_dump(text_file, binary_file, "", 0);
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ASSERT_FILE_EXISTS(text_file);
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ASSERT_FILE_EXISTS(binary_file);
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auto converted_file = convert_binary_to_text(binary_file);
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ASSERT_FILE_EXISTS(converted_file);
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ASSERT_FILE_EQUAL(text_file, converted_file);
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delete_file(text_file);
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delete_file(binary_file);
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delete_file(converted_file);
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}
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TEST_F(DumpAtomTest, binary_with_units_run0)
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{
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if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
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auto text_file = text_dump_filename("with_units_run0");
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auto binary_file = binary_dump_filename("with_units_run0");
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generate_text_and_binary_dump(text_file, binary_file, "scale no units yes", 0);
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ASSERT_FILE_EXISTS(text_file);
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ASSERT_FILE_EXISTS(binary_file);
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auto converted_file = convert_binary_to_text(binary_file);
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ASSERT_FILE_EXISTS(converted_file);
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ASSERT_FILE_EQUAL(text_file, converted_file);
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delete_file(text_file);
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delete_file(binary_file);
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delete_file(converted_file);
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}
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TEST_F(DumpAtomTest, binary_with_time_run0)
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{
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if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
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auto text_file = text_dump_filename("with_time_run0");
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auto binary_file = binary_dump_filename("with_time_run0");
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generate_text_and_binary_dump(text_file, binary_file, "scale no time yes", 0);
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ASSERT_FILE_EXISTS(text_file);
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ASSERT_FILE_EXISTS(binary_file);
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auto converted_file = convert_binary_to_text(binary_file);
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ASSERT_FILE_EXISTS(converted_file);
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ASSERT_FILE_EQUAL(text_file, converted_file);
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delete_file(text_file);
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delete_file(binary_file);
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delete_file(converted_file);
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}
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TEST_F(DumpAtomTest, binary_triclinic_run0)
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{
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if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
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auto text_file = text_dump_filename("tri_run0");
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auto binary_file = binary_dump_filename("tri_run0");
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enable_triclinic();
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generate_text_and_binary_dump(text_file, binary_file, "", 0);
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ASSERT_FILE_EXISTS(text_file);
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ASSERT_FILE_EXISTS(binary_file);
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auto converted_file = convert_binary_to_text(binary_file);
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ASSERT_FILE_EXISTS(converted_file);
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ASSERT_FILE_EQUAL(text_file, converted_file);
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delete_file(text_file);
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delete_file(binary_file);
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delete_file(converted_file);
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}
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TEST_F(DumpAtomTest, binary_triclinic_with_units_run0)
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{
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if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
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auto text_file = text_dump_filename("tri_with_units_run0");
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auto binary_file = binary_dump_filename("tri_with_units_run0");
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enable_triclinic();
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generate_text_and_binary_dump(text_file, binary_file, "scale no units yes", 0);
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ASSERT_FILE_EXISTS(text_file);
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ASSERT_FILE_EXISTS(binary_file);
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auto converted_file = convert_binary_to_text(binary_file);
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ASSERT_FILE_EXISTS(converted_file);
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ASSERT_FILE_EQUAL(text_file, converted_file);
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delete_file(text_file);
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delete_file(binary_file);
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delete_file(converted_file);
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}
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TEST_F(DumpAtomTest, binary_triclinic_with_time_run0)
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{
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if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
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auto text_file = text_dump_filename("tri_with_time_run0");
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auto binary_file = binary_dump_filename("tri_with_time_run0");
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enable_triclinic();
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generate_text_and_binary_dump(text_file, binary_file, "scale no time yes", 0);
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ASSERT_FILE_EXISTS(text_file);
|
|
ASSERT_FILE_EXISTS(binary_file);
|
|
|
|
auto converted_file = convert_binary_to_text(binary_file);
|
|
|
|
ASSERT_FILE_EXISTS(converted_file);
|
|
ASSERT_FILE_EQUAL(text_file, converted_file);
|
|
delete_file(text_file);
|
|
delete_file(binary_file);
|
|
delete_file(converted_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, binary_triclinic_with_image_run0)
|
|
{
|
|
if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
|
|
|
|
auto text_file = text_dump_filename("tri_with_image_run0");
|
|
auto binary_file = binary_dump_filename("tri_with_image_run0");
|
|
|
|
enable_triclinic();
|
|
generate_text_and_binary_dump(text_file, binary_file, "image yes", 0);
|
|
|
|
ASSERT_FILE_EXISTS(text_file);
|
|
ASSERT_FILE_EXISTS(binary_file);
|
|
|
|
auto converted_file = convert_binary_to_text(binary_file);
|
|
|
|
ASSERT_FILE_EXISTS(converted_file);
|
|
ASSERT_FILE_EQUAL(text_file, converted_file);
|
|
delete_file(text_file);
|
|
delete_file(binary_file);
|
|
delete_file(converted_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, run1plus1)
|
|
{
|
|
auto dump_file = dump_filename("run1plus1");
|
|
generate_dump(dump_file, "", 1);
|
|
|
|
ASSERT_FILE_EXISTS(dump_file);
|
|
ASSERT_EQ(count_lines(dump_file), 82);
|
|
continue_dump(1);
|
|
ASSERT_FILE_EXISTS(dump_file);
|
|
ASSERT_EQ(count_lines(dump_file), 123);
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, run2)
|
|
{
|
|
auto dump_file = dump_filename("run2");
|
|
generate_dump(dump_file, "", 2);
|
|
|
|
ASSERT_FILE_EXISTS(dump_file);
|
|
ASSERT_EQ(count_lines(dump_file), 123);
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, rerun)
|
|
{
|
|
auto dump_file = dump_filename("rerun");
|
|
HIDE_OUTPUT([&] {
|
|
command("fix 1 all nve");
|
|
});
|
|
generate_dump(dump_file, "format line \"%d %d %20.15g %20.15g %20.15g\"", 1);
|
|
double pe_1, pe_2, pe_rerun;
|
|
lmp->output->thermo->evaluate_keyword("pe", &pe_1);
|
|
ASSERT_FILE_EXISTS(dump_file);
|
|
ASSERT_EQ(count_lines(dump_file), 82);
|
|
continue_dump(1);
|
|
close_dump();
|
|
lmp->output->thermo->evaluate_keyword("pe", &pe_2);
|
|
ASSERT_FILE_EXISTS(dump_file);
|
|
ASSERT_EQ(count_lines(dump_file), 123);
|
|
HIDE_OUTPUT([&] {
|
|
command(fmt::format("rerun {} first 1 last 1 every 1 post no dump x y z", dump_file));
|
|
});
|
|
lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
|
|
ASSERT_DOUBLE_EQ(pe_1, pe_rerun);
|
|
HIDE_OUTPUT([&] {
|
|
command(fmt::format("rerun {} first 2 last 2 every 1 post yes dump x y z", dump_file));
|
|
});
|
|
lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
|
|
ASSERT_DOUBLE_EQ(pe_2, pe_rerun);
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, rerun_bin)
|
|
{
|
|
auto dump_file = binary_dump_filename("rerun");
|
|
HIDE_OUTPUT([&] {
|
|
command("fix 1 all nve");
|
|
});
|
|
generate_dump(dump_file, "", 1);
|
|
double pe_1, pe_2, pe_rerun;
|
|
lmp->output->thermo->evaluate_keyword("pe", &pe_1);
|
|
ASSERT_FILE_EXISTS(dump_file);
|
|
continue_dump(1);
|
|
close_dump();
|
|
lmp->output->thermo->evaluate_keyword("pe", &pe_2);
|
|
ASSERT_FILE_EXISTS(dump_file);
|
|
HIDE_OUTPUT([&] {
|
|
command(fmt::format("rerun {} first 1 last 1 every 1 post no dump x y z", dump_file));
|
|
});
|
|
lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
|
|
ASSERT_NEAR(pe_1, pe_rerun, 1.0e-14);
|
|
HIDE_OUTPUT([&] {
|
|
command(fmt::format("rerun {} first 2 last 2 every 1 post yes dump x y z", dump_file));
|
|
});
|
|
lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
|
|
ASSERT_NEAR(pe_2, pe_rerun, 1.0e-14);
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, multi_file_run1)
|
|
{
|
|
auto dump_file = dump_filename("run1_*");
|
|
generate_dump(dump_file, "", 1);
|
|
|
|
auto run1_0 = dump_filename("run1_0");
|
|
auto run1_1 = dump_filename("run1_1");
|
|
ASSERT_FILE_EXISTS(run1_0);
|
|
ASSERT_FILE_EXISTS(run1_1);
|
|
ASSERT_EQ(count_lines(run1_0), 41);
|
|
ASSERT_EQ(count_lines(run1_1), 41);
|
|
delete_file(run1_0);
|
|
delete_file(run1_1);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, per_processor_file_run1)
|
|
{
|
|
auto dump_file = dump_filename("run1_p%");
|
|
generate_dump(dump_file, "", 1);
|
|
|
|
auto run1_p0 = dump_filename("run1_p0");
|
|
ASSERT_FILE_EXISTS(run1_p0);
|
|
ASSERT_EQ(count_lines(run1_p0), 82);
|
|
delete_file(run1_p0);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, per_processor_multi_file_run1)
|
|
{
|
|
auto dump_file = dump_filename("run1_p%_*");
|
|
generate_dump(dump_file, "", 1);
|
|
|
|
auto run1_p0_0 = dump_filename("run1_p0_0");
|
|
auto run1_p0_1 = dump_filename("run1_p0_1");
|
|
ASSERT_FILE_EXISTS(run1_p0_0);
|
|
ASSERT_FILE_EXISTS(run1_p0_1);
|
|
ASSERT_EQ(count_lines(run1_p0_0), 41);
|
|
ASSERT_EQ(count_lines(run1_p0_1), 41);
|
|
delete_file(run1_p0_0);
|
|
delete_file(run1_p0_1);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, dump_modify_scale_invalid)
|
|
{
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dump id all atom 1 dump.txt");
|
|
END_HIDE_OUTPUT();
|
|
|
|
TEST_FAILURE(".*Expected boolean parameter instead of 'xxx'.*",
|
|
command("dump_modify id scale xxx"););
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, dump_modify_image_invalid)
|
|
{
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dump id all atom 1 dump.txt");
|
|
END_HIDE_OUTPUT();
|
|
|
|
TEST_FAILURE(".*Expected boolean parameter instead of 'xxx'.*",
|
|
command("dump_modify id image xxx"););
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, dump_modify_invalid)
|
|
{
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dump id all atom 1 dump.txt");
|
|
END_HIDE_OUTPUT();
|
|
|
|
TEST_FAILURE(".*Unknown dump_modify keyword: true.*", command("dump_modify id true"););
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, write_dump)
|
|
{
|
|
auto reference = dump_filename("run0_ref");
|
|
auto dump_file = fmt::format("write_{}", dump_filename("run*"));
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command(fmt::format("dump id all atom 1 {}", reference));
|
|
command("dump_modify id scale no units yes");
|
|
command("run 0");
|
|
command(fmt::format("write_dump all atom {} modify scale no units yes", dump_file));
|
|
END_HIDE_OUTPUT();
|
|
|
|
dump_file = fmt::format("write_{}", dump_filename("run0"));
|
|
ASSERT_FILE_EXISTS(reference);
|
|
ASSERT_FILE_EXISTS(dump_file);
|
|
|
|
ASSERT_FILE_EQUAL(reference, dump_file);
|
|
delete_file(reference);
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, binary_write_dump)
|
|
{
|
|
if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
|
|
|
|
auto reference = binary_dump_filename("write_run0_ref");
|
|
auto dump_file = fmt::format("write_{}", binary_dump_filename("write_dump_atom_run*_p%"));
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command(fmt::format("dump id all atom 1 {}", reference));
|
|
command("dump_modify id scale no units yes");
|
|
command("run 0");
|
|
command(fmt::format("write_dump all atom {} modify scale no units yes", dump_file));
|
|
END_HIDE_OUTPUT();
|
|
|
|
dump_file = fmt::format("write_{}", binary_dump_filename("write_dump_atom_run0_p0"));
|
|
ASSERT_FILE_EXISTS(reference);
|
|
ASSERT_FILE_EXISTS(dump_file);
|
|
|
|
auto reference_txt = convert_binary_to_text(reference);
|
|
auto dump_file_txt = convert_binary_to_text(dump_file);
|
|
|
|
ASSERT_FILE_EXISTS(reference_txt);
|
|
ASSERT_FILE_EXISTS(dump_file_txt);
|
|
|
|
ASSERT_FILE_EQUAL(reference_txt, dump_file_txt);
|
|
delete_file(reference_txt);
|
|
delete_file(dump_file_txt);
|
|
delete_file(reference);
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, frequency)
|
|
{
|
|
auto dump_file = dump_filename("frequency");
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dump id all atom 5 " + dump_file);
|
|
command("run 15 post no");
|
|
command("run 12 post no");
|
|
END_HIDE_OUTPUT();
|
|
|
|
// NOTE: must reset to current timestep (27) to avoid unexpected issues with following
|
|
TEST_FAILURE(".*ERROR: Cannot reset timestep with active dump - must undump first.*",
|
|
command("reset_timestep 27"););
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("run 3 post no");
|
|
command("undump id");
|
|
command("reset_timestep 5");
|
|
command("dump id all atom 10 " + dump_file);
|
|
command("dump_modify id append yes");
|
|
command("run 20 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
std::vector<std::string> expected, values;
|
|
values = extract_items(dump_file, "TIMESTEP");
|
|
expected = {"0", "5", "10", "15", "20", "25", "30", "10", "20"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_timestep 10");
|
|
command("dump id all atom 10 " + dump_file);
|
|
command("run 20 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
values = extract_items(dump_file, "TIMESTEP");
|
|
expected = {"10", "20", "30"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_timestep 0");
|
|
command("dump id all atom 10 " + dump_file);
|
|
command("minimize 0.0 0.0 15 30");
|
|
command("run 20 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
values = extract_items(dump_file, "TIMESTEP");
|
|
expected = {"0", "10", "15", "20", "30"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
//-------------------------------------------------------------------------------------------------
|
|
// dump_modify
|
|
//-------------------------------------------------------------------------------------------------
|
|
|
|
TEST_F(DumpAtomTest, delay)
|
|
{
|
|
auto dump_file = dump_filename("delay");
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dump id all atom 10 " + dump_file);
|
|
command("dump_modify id delay 20");
|
|
command("run 50 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
std::vector<std::string> expected, values;
|
|
values = extract_items(dump_file, "TIMESTEP");
|
|
expected = {"20", "30", "40", "50"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, colname)
|
|
{
|
|
auto dump_file = dump_filename("colname");
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("group one id 1");
|
|
command("dump id one atom 10 " + dump_file);
|
|
command("run 5 post no");
|
|
command("dump_modify id colname id AtomID colname 3 x-scaled colname -4 z-scaled");
|
|
command("run 10 post no");
|
|
command("dump_modify id colname default");
|
|
command("run 10 post no");
|
|
command("dump_modify id colname id AtomID colname 3 x-scaled colname -4 z-scaled");
|
|
command("dump_modify id scale no image yes");
|
|
command("run 10 post no");
|
|
command("dump_modify id colname id AtomID colname 3 X colname -4 Z colname ix img_x");
|
|
command("run 10 post no");
|
|
command("dump_modify id colname default");
|
|
command("run 10 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
std::vector<std::string> expected, values;
|
|
values = extract_items(dump_file, "ATOMS id type xs ys zs");
|
|
expected = {"1 1 0 0 0", "1 1 0 0 0"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
values = extract_items(dump_file, "ATOMS AtomID type x-scaled ys z-scaled");
|
|
expected = {"1 1 0 0 0"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
values = extract_items(dump_file, "ATOMS id type x y z ix iy iz");
|
|
expected = {"1 1 0 0 0 0 0 0", "1 1 0 0 0 0 0 0"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
values = extract_items(dump_file, "ATOMS AtomID type X y Z img_x iy iz");
|
|
expected = {"1 1 0 0 0 0 0 0"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, units_time)
|
|
{
|
|
auto dump_file = dump_filename("units_time");
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dump id all atom 10 " + dump_file);
|
|
command("dump_modify id units yes time yes");
|
|
command("run 30 post no");
|
|
command("timestep 0.01");
|
|
command("run 30 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
std::vector<std::string> expected, values;
|
|
values = extract_items(dump_file, "TIME");
|
|
expected = {"0", "0.05", "0.1", "0.15", "0.25", "0.35", "0.45"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
values = extract_items(dump_file, "UNITS");
|
|
expected = {"lj"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, every)
|
|
{
|
|
auto dump_file = dump_filename("every");
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dump id all atom 10 " + dump_file);
|
|
command("run 20 post no");
|
|
command("dump_modify id every 5");
|
|
command("run 15 post no");
|
|
command("dump_modify id every 10");
|
|
command("run 25 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
std::vector<std::string> expected, values;
|
|
values = extract_items(dump_file, "TIMESTEP");
|
|
expected = {"0", "10", "20", "25", "30", "35", "40", "50", "60"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
delete_file(dump_file);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_timestep 0");
|
|
command("dump id all atom 1 " + dump_file);
|
|
command("variable next equal (step+1)*(step+1)");
|
|
command("dump_modify id every v_next");
|
|
command("run 50 post no");
|
|
command("variable next equal logfreq(10,7,10)");
|
|
command("dump_modify id every v_next");
|
|
command("run 100 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
values = extract_items(dump_file, "TIMESTEP");
|
|
expected = {"1", "4", "25", "60", "70", "100"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, every_time)
|
|
{
|
|
auto dump_file = dump_filename("every_time");
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dump id all atom 10 " + dump_file);
|
|
command("dump_modify id every/time 0.1");
|
|
command("run 40 post no");
|
|
command("timestep 0.01");
|
|
command("run 20 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
std::vector<std::string> expected, values;
|
|
values = extract_items(dump_file, "TIMESTEP");
|
|
expected = {"0", "20", "40", "50", "60"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
delete_file(dump_file);
|
|
}
|
|
|
|
TEST_F(DumpAtomTest, header)
|
|
{
|
|
auto dump_file = dump_filename("header");
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_timestep 5");
|
|
command("dump id all atom 10 " + dump_file);
|
|
command("dump_modify id first no header yes");
|
|
command("run 40 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
std::vector<std::string> expected, values;
|
|
values = extract_items(dump_file, "TIMESTEP");
|
|
expected = {"10", "20", "30", "40"};
|
|
ASSERT_EQ(values.size(), expected.size());
|
|
for (std::size_t i = 0; i < expected.size(); ++i)
|
|
ASSERT_THAT(values[i], Eq(expected[i]));
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dump id all atom 10 " + dump_file);
|
|
command("dump_modify id header no");
|
|
command("run 40 post no");
|
|
command("undump id");
|
|
END_HIDE_OUTPUT();
|
|
|
|
values = extract_items(dump_file, "TIMESTEP");
|
|
ASSERT_EQ(values.size(), 0);
|
|
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;
|
|
}
|