267 lines
11 KiB
C++
267 lines
11 KiB
C++
// unit tests for checking and changing simulation properties through the library interface
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#include "library.h"
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#include "atom.h"
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#include "input.h"
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#include "lammps.h"
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#include "lmptype.h"
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#include "platform.h"
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#include "variable.h"
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#include <string>
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include "test_main.h"
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#define STRINGIFY(val) XSTR(val)
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#define XSTR(val) #val
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using ::LAMMPS_NS::Atom;
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using ::LAMMPS_NS::bigint;
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using ::LAMMPS_NS::Input;
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using ::LAMMPS_NS::tagint;
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using ::LAMMPS_NS::Variable;
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using ::testing::HasSubstr;
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using ::testing::StartsWith;
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using ::testing::StrEq;
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class LibraryObjects : public ::testing::Test {
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protected:
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void *lmp;
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Variable *variable;
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std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
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LibraryObjects() = default;
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~LibraryObjects() override = default;
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void SetUp() override
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{
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const char *args[] = {"LAMMPS_test", "-log", "none",
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"-echo", "screen", "-nocite",
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"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER),
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nullptr};
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char **argv = (char **)args;
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int argc = (sizeof(args) / sizeof(char *)) - 1;
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::testing::internal::CaptureStdout();
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lmp = lammps_open_no_mpi(argc, argv, nullptr);
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variable = ((LAMMPS_NS::LAMMPS *)lmp)->input->variable;
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_THAT(output, StartsWith("LAMMPS ("));
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}
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void TearDown() override
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{
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::testing::internal::CaptureStdout();
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lammps_close(lmp);
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_THAT(output, HasSubstr("Total wall time:"));
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if (verbose) std::cout << output;
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lmp = nullptr;
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}
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};
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TEST_F(LibraryObjects, variables)
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{
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FILE *fp = fopen("test_variable.file", "w");
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fputs("# test file for file style variable\n\n\none\n two \n\n"
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"three # with comment\nfour ! with non-comment\n"
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"# comments only\n five\n#END\n",
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fp);
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fclose(fp);
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::testing::internal::CaptureStdout();
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lammps_command(lmp, "region box block 0 2 0 2 0 2");
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lammps_command(lmp, "create_box 1 box");
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lammps_command(lmp, "mass 1 3.0");
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lammps_command(lmp, "create_atoms 1 single 1.0 1.0 1.5");
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lammps_command(lmp, "create_atoms 1 single 0.2 0.1 0.1");
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lammps_command(lmp, "shell putenv TEST_VARIABLE=simpletest2");
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lammps_command(lmp, "shell putenv TEST_VARIABLE2=simpletest OTHER_VARIABLE=2");
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lammps_command(lmp, "variable one index 1 2 3 4");
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lammps_command(lmp, "variable two equal 1");
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lammps_command(lmp, "variable two equal 2");
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lammps_command(lmp, "variable three string four");
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lammps_command(lmp, "variable three string three");
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lammps_command(lmp, "variable four1 loop 4");
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lammps_command(lmp, "variable four2 loop 2 4");
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lammps_command(lmp, "variable five1 loop 100 pad");
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lammps_command(lmp, "variable five2 loop 10 200 pad");
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lammps_command(lmp, "variable six world one");
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lammps_command(lmp, "variable seven format two \"%5.2f\"");
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lammps_command(lmp, "variable eight getenv TEST_VARIABLE2");
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lammps_command(lmp, "variable eight getenv XXX");
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lammps_command(lmp, "variable nine file test_variable.file");
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lammps_command(lmp, "variable ten internal 1.0");
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lammps_command(lmp, "variable ten internal 10.0");
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lammps_command(lmp, "variable ten1 universe 1 2 3 4");
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lammps_command(lmp, "variable ten2 uloop 4");
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lammps_command(lmp, "variable ten3 uloop 4 pad");
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lammps_command(lmp, "variable ten4 vector [0,1,2,3,5,7,11]");
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lammps_command(lmp, "variable ten5 vector [0.5,1.25]");
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lammps_command(lmp, "variable dummy index 0");
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lammps_command(lmp, "variable file equal is_file(MYFILE)");
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lammps_command(lmp, "variable iswin equal is_os(^Windows)");
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lammps_command(lmp, "variable islin equal is_os(^Linux)");
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "unknown"), -1);
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void *ptr = lammps_extract_variable(lmp, "unknown", nullptr);
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EXPECT_EQ(ptr, nullptr);
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "one"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "one", nullptr);
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EXPECT_NE(ptr, nullptr);
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EXPECT_THAT((char *)ptr, StrEq("1"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "two"), LMP_VAR_EQUAL);
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ptr = lammps_extract_variable(lmp, "two", nullptr);
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EXPECT_NE(ptr, nullptr);
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EXPECT_THAT(*(double *)ptr, 2.0);
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lammps_free(ptr);
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "three"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "three", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("three"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "four1"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "four1", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("1"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "four2"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "four2", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("2"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "five1"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "five1", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("001"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "five2"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "five2", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("010"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "six"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "six", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("one"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "seven"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "seven", nullptr);
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EXPECT_THAT((char *)ptr, StrEq(" 2.00"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "eight"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "eight", nullptr);
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EXPECT_THAT((char *)ptr, StrEq(""));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "nine"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "nine", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("one"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten"), LMP_VAR_EQUAL);
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ptr = lammps_extract_variable(lmp, "ten", nullptr);
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EXPECT_THAT(*(double *)ptr, 1.0);
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lammps_free(ptr);
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variable->internal_set(variable->find("ten"), 2.5);
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ptr = lammps_extract_variable(lmp, "ten", nullptr);
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EXPECT_THAT(*(double *)ptr, 2.5);
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lammps_free(ptr);
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten1"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "ten1", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("1"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten2"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "ten2", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("1"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten3"), LMP_VAR_STRING);
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ptr = lammps_extract_variable(lmp, "ten3", nullptr);
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EXPECT_THAT((char *)ptr, StrEq("1"));
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten4"), LMP_VAR_VECTOR);
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ptr = lammps_extract_variable(lmp, "ten4", (const char *)1);
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auto *dptr = (double *)lammps_extract_variable(lmp, "ten4", nullptr);
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EXPECT_EQ((*(int *)ptr), 7);
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lammps_free(ptr);
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EXPECT_EQ(dptr[0], 0);
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EXPECT_EQ(dptr[4], 5);
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EXPECT_EQ(dptr[6], 11);
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten5"), LMP_VAR_VECTOR);
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ptr = lammps_extract_variable(lmp, "ten5", (const char *)1);
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dptr = (double *)lammps_extract_variable(lmp, "ten5", nullptr);
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EXPECT_EQ((*(int *)ptr), 2);
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lammps_free(ptr);
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EXPECT_EQ(dptr[0], 0.5);
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EXPECT_EQ(dptr[1], 1.25);
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "iswin"), LMP_VAR_EQUAL);
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EXPECT_EQ(lammps_extract_variable_datatype(lmp, "islin"), LMP_VAR_EQUAL);
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#if defined(_WIN32)
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ptr = lammps_extract_variable(lmp, "iswin", NULL);
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EXPECT_THAT(*(double *)ptr, 1.0);
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lammps_free(ptr);
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ptr = lammps_extract_variable(lmp, "islin", NULL);
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EXPECT_THAT(*(double *)ptr, 0.0);
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lammps_free(ptr);
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#elif defined(__linux__)
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ptr = lammps_extract_variable(lmp, "iswin", nullptr);
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EXPECT_THAT(*(double *)ptr, 0.0);
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lammps_free(ptr);
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ptr = lammps_extract_variable(lmp, "islin", nullptr);
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EXPECT_THAT(*(double *)ptr, 1.0);
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lammps_free(ptr);
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#else
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ptr = lammps_extract_variable(lmp, "iswin", NULL);
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EXPECT_THAT(*(double *)ptr, 0.0);
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lammps_free(ptr);
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ptr = lammps_extract_variable(lmp, "islin", NULL);
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EXPECT_THAT(*(double *)ptr, 0.0);
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lammps_free(ptr);
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#endif
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LAMMPS_NS::platform::unlink("test_variable.file");
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}
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TEST_F(LibraryObjects, expand)
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{
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::testing::internal::CaptureStdout();
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lammps_command(lmp, "variable one index 1 2 3 4");
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lammps_command(lmp, "variable two equal 2");
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lammps_command(lmp, "variable three string three");
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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char *ptr = lammps_expand(lmp, "xx_$(4+5)_$(PI) ${one}-${two}-${three}");
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EXPECT_NE(ptr, nullptr);
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EXPECT_THAT((char *)ptr, StrEq("xx_9_3.141592653589793116 1-2-three"));
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lammps_free(ptr);
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ptr = lammps_expand(lmp, "'xx_$(4+5)_$(PI) ${one}-${two}-${three}'");
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EXPECT_NE(ptr, nullptr);
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EXPECT_THAT((char *)ptr, StrEq("'xx_$(4+5)_$(PI) ${one}-${two}-${three}'"));
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lammps_free(ptr);
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}
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TEST_F(LibraryObjects, eval)
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{
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lammps_get_last_error_message(lmp, nullptr, 1);
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::testing::internal::CaptureStdout();
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lammps_commands_string(lmp, "region box1 block 0 10 0 5 -0.5 0.5\n"
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"lattice fcc 0.8\n"
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"create_box 1 box1\n"
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"create_atoms 1 box\n"
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"mass * 1.0\n"
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"pair_style lj/cut 4.0\n"
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"pair_coeff * * 1.0 1.0\n"
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"variable t equal 15.0\n"
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"velocity all create 1.5 532656\n"
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"fix 1 all nve\n"
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"run 0 post no\n");
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lammps_command(lmp, "variable one index 1 2 3 4");
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lammps_command(lmp, "variable two equal 2");
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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ASSERT_EQ(lammps_has_error(lmp), 0);
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EXPECT_DOUBLE_EQ(lammps_eval(lmp, "4+5"), 9.0);
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EXPECT_EQ(lammps_has_error(lmp), 0);
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EXPECT_DOUBLE_EQ(lammps_eval(lmp, "v_one / 2.0"), 0.5);
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EXPECT_EQ(lammps_has_error(lmp), 0);
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EXPECT_DOUBLE_EQ(lammps_eval(lmp, "count(all)"), 36.0);
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EXPECT_EQ(lammps_has_error(lmp), 0);
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EXPECT_DOUBLE_EQ(lammps_eval(lmp, "pe"), -3.9848867644689534);
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EXPECT_EQ(lammps_has_error(lmp), 0);
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}
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