364 lines
14 KiB
C++
364 lines
14 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://lammps.sandia.gov/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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 "lammps.h"
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#include "atom.h"
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#include "domain.h"
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#include "group.h"
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#include "info.h"
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#include "input.h"
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#include "math_const.h"
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#include "region.h"
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#include "variable.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <cstring>
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#include <vector>
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// whether to print verbose output (i.e. not capturing LAMMPS screen output).
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bool verbose = false;
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#if defined(OMPI_MAJOR_VERSION)
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const bool have_openmpi = true;
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#else
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const bool have_openmpi = false;
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#endif
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using LAMMPS_NS::MathConst::MY_PI;
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using LAMMPS_NS::utils::split_words;
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namespace LAMMPS_NS {
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using ::testing::ExitedWithCode;
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using ::testing::MatchesRegex;
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using ::testing::StrEq;
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#define TEST_FAILURE(errmsg, ...) \
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if (Info::has_exceptions()) { \
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::testing::internal::CaptureStdout(); \
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ASSERT_ANY_THROW({__VA_ARGS__}); \
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auto mesg = ::testing::internal::GetCapturedStdout(); \
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if (verbose) std::cout << mesg; \
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ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
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} else { \
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if (!have_openmpi) { \
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::testing::internal::CaptureStdout(); \
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ASSERT_DEATH({__VA_ARGS__}, ""); \
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auto mesg = ::testing::internal::GetCapturedStdout(); \
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if (verbose) std::cout << mesg; \
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ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
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} \
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}
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class VariableTest : public ::testing::Test {
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protected:
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LAMMPS *lmp;
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Group *group;
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Domain *domain;
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Variable *variable;
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void SetUp() override
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{
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const char *args[] = {"VariableTest", "-log", "none", "-echo", "screen", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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group = lmp->group;
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domain = lmp->domain;
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variable = lmp->input->variable;
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}
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void TearDown() override
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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delete lmp;
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if (!verbose) ::testing::internal::GetCapturedStdout();
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std::cout.flush();
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unlink("test_variable.file");
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unlink("test_variable.atomfile");
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}
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void command(const std::string &cmd) { lmp->input->one(cmd); }
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void atomic_system()
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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command("units real");
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command("lattice sc 1.0 origin 0.125 0.125 0.125");
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command("region box block -2 2 -2 2 -2 2");
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command("create_box 8 box");
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command("create_atoms 1 box");
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command("mass * 1.0");
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command("region left block -2.0 -1.0 INF INF INF INF");
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command("region right block 0.5 2.0 INF INF INF INF");
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command("region top block INF INF -2.0 -1.0 INF INF");
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command("set region left type 2");
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command("set region right type 3");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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void molecular_system()
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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command("fix props all property/atom mol rmass q");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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atomic_system();
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if (!verbose) ::testing::internal::CaptureStdout();
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command("variable molid atom floor(id/4)+1");
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command("variable charge atom 2.0*sin(PI/32*id)");
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command("set atom * mol v_molid");
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command("set atom * charge v_charge");
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command("set type 1 mass 0.5");
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command("set type 2*4 mass 2.0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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void file_vars()
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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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fp = fopen("test_variable.atomfile", "w");
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fputs("# test file for atomfile style variable\n\n"
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"4 # four lines\n4 0.5 #with comment\n"
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"2 -0.5 \n3 1.5\n1 -1.5\n\n"
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"2\n10 1.0 # test\n13 1.0\n\n######\n"
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"4\n1 4.0 # test\n2 3.0\n3 2.0\n4 1.0\n#END\n",
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fp);
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fclose(fp);
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}
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};
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TEST_F(VariableTest, CreateDelete)
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{
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file_vars();
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ASSERT_EQ(variable->nvar, 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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command("variable one index 1 2 3 4");
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command("variable two equal 1");
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command("variable two equal 2");
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command("variable three string four");
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command("variable three string three");
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command("variable four1 loop 4");
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command("variable four2 loop 2 4");
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command("variable five1 loop 100 pad");
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command("variable five2 loop 100 200 pad");
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command("variable six world one");
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command("variable seven format two \"%5.2f\"");
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command("variable eight getenv PWD");
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command("variable eight getenv HOME");
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command("variable nine file test_variable.file");
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command("variable ten internal 1.0");
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command("variable ten internal 10.0");
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command("variable dummy index 0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_EQ(variable->nvar, 13);
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if (!verbose) ::testing::internal::CaptureStdout();
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command("variable dummy delete");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_EQ(variable->nvar, 12);
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TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable"););
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TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy index"););
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TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy delete xxx"););
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TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
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command("variable two string xxx"););
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TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
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command("variable two getenv xxx"););
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TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
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command("variable one equal 2"););
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TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
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command("variable one internal 2"););
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TEST_FAILURE(".*ERROR: Cannot use atomfile-style variable unless an atom map exists.*",
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command("variable eleven atomfile test_variable.atomfile"););
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TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
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command("variable nine1 file test_variable.xxx"););
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}
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TEST_F(VariableTest, AtomicSystem)
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{
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command("atom_modify map array");
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atomic_system();
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file_vars();
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if (!verbose) ::testing::internal::CaptureStdout();
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command("variable one index 1 2 3 4");
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command("variable id atom type");
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command("variable id atom id");
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command("variable ten atomfile test_variable.atomfile");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_EQ(variable->nvar, 3);
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TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
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command("variable one atom x"););
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TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
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command("variable ten1 atomfile test_variable.xxx"););
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}
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TEST_F(VariableTest, Expressions)
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{
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atomic_system();
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ASSERT_EQ(variable->nvar, 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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command("variable one index 1");
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command("variable two equal 2");
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command("variable three equal v_one+v_two");
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command("variable four equal PI");
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command("variable five equal version");
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command("variable six equal XXX");
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command("variable seven equal -v_one");
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command("variable eight equal v_three-0.5");
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command("variable nine equal v_two*(v_one+v_three)");
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command("variable ten equal (1.0/v_two)^2");
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command("variable eleven equal v_three%2");
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command("variable twelve equal 1==2");
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command("variable ten3 equal 1!=v_two");
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command("variable ten4 equal 1<2");
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command("variable ten5 equal 2>1");
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command("variable ten6 equal (1<=v_one)&&(v_ten>=0.2)");
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command("variable ten7 equal !(1<v_two)");
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command("variable ten8 equal 1|^0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_EQ(variable->nvar, 18);
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int ivar = variable->find("one");
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ASSERT_FALSE(variable->equalstyle(ivar));
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ivar = variable->find("two");
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ASSERT_TRUE(variable->equalstyle(ivar));
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ASSERT_DOUBLE_EQ(variable->compute_equal(ivar), 2.0);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_three"), 3.0);
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ASSERT_FLOAT_EQ(variable->compute_equal("v_four"), MY_PI);
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ASSERT_GE(variable->compute_equal("v_five"), 20210310);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_seven"), -1);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_eight"), 2.5);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_nine"), 8);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten"), 0.25);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_eleven"), 1);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_twelve"), 0);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten3"), 1);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten4"), 1);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten5"), 1);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten6"), 1);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten7"), 0);
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ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten8"), 1);
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TEST_FAILURE(".*ERROR: Variable six: Invalid thermo keyword 'XXX' in variable formula.*",
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command("print \"${six}\""););
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}
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TEST_F(VariableTest, Functions)
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{
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atomic_system();
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file_vars();
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ASSERT_EQ(variable->nvar, 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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command("variable one index 1");
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command("variable two equal random(1,2,643532)");
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command("variable three equal atan2(v_one,1)");
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command("variable four equal atan2()");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_EQ(variable->nvar, 4);
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int ivar = variable->find("two");
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ASSERT_GT(variable->compute_equal(ivar), 0.99);
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ASSERT_LT(variable->compute_equal(ivar), 2.01);
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ivar = variable->find("three");
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ASSERT_DOUBLE_EQ(variable->compute_equal(ivar), 0.25 * MY_PI);
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TEST_FAILURE(".*ERROR: Variable four: Invalid syntax in variable formula.*",
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command("print \"${four}\""););
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}
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TEST_F(VariableTest, IfCommand)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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command("variable one index 1");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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::testing::internal::CaptureStdout();
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command("if 1>0 then 'print \".*bingo!\"'");
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auto text = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << text;
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ASSERT_THAT(text,MatchesRegex(".*bingo!.*"));
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::testing::internal::CaptureStdout();
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command("if (1>=0) then 'print \"bingo!\"'");
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text = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << text;
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ASSERT_THAT(text,MatchesRegex(".*bingo!.*"));
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::testing::internal::CaptureStdout();
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command("if (-1.0e-1<0.0E+0) then 'print \"bingo!\"'");
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text = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << text;
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ASSERT_THAT(text,MatchesRegex(".*bingo!.*"));
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::testing::internal::CaptureStdout();
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command("if (${one}==1.0)&&(2>=1) then 'print \"bingo!\"'");
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text = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << text;
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ASSERT_THAT(text,MatchesRegex(".*bingo!.*"));
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::testing::internal::CaptureStdout();
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command("if !((${one}!=1.0)||(2|^1)) then 'print \"missed\"' else 'print \"bingo!\"'");
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text = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << text;
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ASSERT_THAT(text,MatchesRegex(".*bingo!.*"));
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TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
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command("if () then 'print \"bingo!\"'"););
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TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
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command("if (1)( then 'print \"bingo!\"'"););
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TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
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command("if (1)1 then 'print \"bingo!\"'"););
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TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
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command("if (v_one==1.0)&&(2>=1) then 'print \"bingo!\"'"););
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}
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} // namespace LAMMPS_NS
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int main(int argc, char **argv)
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{
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MPI_Init(&argc, &argv);
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::testing::InitGoogleMock(&argc, argv);
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if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
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std::cout << "Warning: using OpenMPI without exceptions. "
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"Death tests will be skipped\n";
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// handle arguments passed via environment variable
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if (const char *var = getenv("TEST_ARGS")) {
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std::vector<std::string> env = split_words(var);
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for (auto arg : env) {
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if (arg == "-v") {
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verbose = true;
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}
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}
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}
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if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
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int rv = RUN_ALL_TESTS();
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MPI_Finalize();
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return rv;
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}
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