diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst index 693d0cd84a..da4e0b7e5e 100644 --- a/doc/src/lattice.rst +++ b/doc/src/lattice.rst @@ -260,25 +260,21 @@ of Aidan Thompson), with its 8 atom unit cell. variable b equal $a*sqrt(3.0) variable c equal $a*sqrt(8.0/3.0) - variable 1_3 equal 1.0/3.0 - variable 2_3 equal 2.0/3.0 - variable 1_6 equal 1.0/6.0 - variable 5_6 equal 5.0/6.0 - variable 1_12 equal 1.0/12.0 - variable 5_12 equal 5.0/12.0 + variable third equal 1.0/3.0 + variable five6 equal 5.0/6.0 lattice custom 1.0 & - a1 $a 0.0 0.0 & - a2 0.0 $b 0.0 & - a3 0.0 0.0 $c & - basis 0.0 0.0 0.0 & - basis 0.5 0.5 0.0 & - basis ${1_3} 0.0 0.5 & - basis ${5_6} 0.5 0.5 & - basis 0.0 0.0 0.625 & - basis 0.5 0.5 0.625 & - basis ${1_3} 0.0 0.125 & - basis ${5_6} 0.5 0.125 + a1 $a 0.0 0.0 & + a2 0.0 $b 0.0 & + a3 0.0 0.0 $c & + basis 0.0 0.0 0.0 & + basis 0.5 0.5 0.0 & + basis ${third} 0.0 0.5 & + basis ${five6} 0.5 0.5 & + basis 0.0 0.0 0.625 & + basis 0.5 0.5 0.625 & + basis ${third} 0.0 0.125 & + basis ${five6} 0.5 0.125 region myreg block 0 1 0 1 0 1 create_box 2 myreg diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 3732662295..de20e15698 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -71,6 +71,20 @@ void CreateAtoms::command(int narg, char **arg) error->all(FLERR,"Cannot create_atoms after " "reading restart file with per-atom info"); + // check for compatible lattice + + int latsty = domain->lattice->style; + if (domain->dimension == 2) { + if (latsty == Lattice::SC || latsty == Lattice::BCC + || latsty == Lattice::FCC || latsty == Lattice::HCP + || latsty == Lattice::DIAMOND) + error->all(FLERR,"Lattice style incompatible with simulation dimension"); + } else { + if (latsty == Lattice::SQ ||latsty == Lattice::SQ2 + || latsty == Lattice::HEX) + error->all(FLERR,"Lattice style incompatible with simulation dimension"); + } + // parse arguments if (narg < 2) error->all(FLERR,"Illegal create_atoms command"); diff --git a/src/lattice.cpp b/src/lattice.cpp index 0f9b0a7818..8ecf9fed73 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -28,8 +28,6 @@ using namespace LAMMPS_NS; #define BIG 1.0e30 -enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM}; - /* ---------------------------------------------------------------------- */ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) diff --git a/src/lattice.h b/src/lattice.h index e76fd0507f..65cba9f3ca 100644 --- a/src/lattice.h +++ b/src/lattice.h @@ -20,6 +20,8 @@ namespace LAMMPS_NS { class Lattice : protected Pointers { public: + enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM}; + int style; // NONE,SC,FCC,etc double xlattice,ylattice,zlattice; // lattice scale factors in 3 dims double a1[3],a2[3],a3[3]; // edge vectors of unit cell diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index f54b10dcb5..e9cdf78ab7 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -3,6 +3,10 @@ add_executable(test_simple_commands test_simple_commands.cpp) target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest) add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +add_executable(test_lattice_region test_lattice_region.cpp) +target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock GTest::GTest) +add_test(NAME LatticeRegion COMMAND test_lattice_region WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + add_executable(test_kim_commands test_kim_commands.cpp) target_link_libraries(test_kim_commands PRIVATE lammps GTest::GMock GTest::GTest) add_test(NAME KimCommands COMMAND test_kim_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp new file mode 100644 index 0000000000..4f1e858324 --- /dev/null +++ b/unittest/commands/test_lattice_region.cpp @@ -0,0 +1,703 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "atom.h" +#include "domain.h" +#include "fmt/format.h" +#include "info.h" +#include "input.h" +#include "lammps.h" +#include "lattice.h" +#include "region.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include +#include +#include +#include + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +#if defined(OMPI_MAJOR_VERSION) +const bool have_openmpi = true; +#else +const bool have_openmpi = false; +#endif + +using LAMMPS_NS::utils::split_words; + +namespace LAMMPS_NS { +using ::testing::ExitedWithCode; +using ::testing::MatchesRegex; +using ::testing::StrEq; + +#define TEST_FAILURE(errmsg, ...) \ + if (Info::has_exceptions()) { \ + ::testing::internal::CaptureStdout(); \ + ASSERT_ANY_THROW({__VA_ARGS__}); \ + auto mesg = ::testing::internal::GetCapturedStdout(); \ + ASSERT_THAT(mesg, MatchesRegex(errmsg)); \ + } else { \ + if (!have_openmpi) { \ + ::testing::internal::CaptureStdout(); \ + ASSERT_DEATH({__VA_ARGS__}, ""); \ + auto mesg = ::testing::internal::GetCapturedStdout(); \ + ASSERT_THAT(mesg, MatchesRegex(errmsg)); \ + } \ + } + +class LatticeRegionTest : public ::testing::Test { +protected: + LAMMPS *lmp; + + void SetUp() override + { + const char *args[] = {"LatticeRegionTest", "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + lmp->input->one("units metal"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + void TearDown() override + { + if (!verbose) ::testing::internal::CaptureStdout(); + delete lmp; + if (!verbose) ::testing::internal::GetCapturedStdout(); + } +}; + +TEST_F(LatticeRegionTest, lattice_none) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice none 2.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::NONE); + ASSERT_EQ(lattice->xlattice, 2.0); + ASSERT_EQ(lattice->ylattice, 2.0); + ASSERT_EQ(lattice->zlattice, 2.0); + ASSERT_EQ(lattice->nbasis, 0); + ASSERT_EQ(lattice->basis, nullptr); + + TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice");); + TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice xxx");); + TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice none 1.0 origin");); + TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice none xxx");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("units lj"); + lmp->input->one("lattice none 1.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lattice->xlattice, 1.0); + ASSERT_EQ(lattice->ylattice, 1.0); + ASSERT_EQ(lattice->zlattice, 1.0); +} + +TEST_F(LatticeRegionTest, lattice_sc) +{ + ::testing::internal::CaptureStdout(); + lmp->input->one("lattice sc 1.0 spacing 1.5 2.0 3.0"); + auto output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 1.50* 2.0* 3.0*.*")); + + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->xlattice, 1.5); + ASSERT_EQ(lattice->ylattice, 2.0); + ASSERT_EQ(lattice->zlattice, 3.0); + + ::testing::internal::CaptureStdout(); + lmp->input->one("lattice sc 2.0"); + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.0* 2.0* 2.0*.*")); + + lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::SC); + ASSERT_EQ(lattice->xlattice, 2.0); + ASSERT_EQ(lattice->ylattice, 2.0); + ASSERT_EQ(lattice->zlattice, 2.0); + ASSERT_EQ(lattice->nbasis, 1); + ASSERT_NE(lattice->basis, nullptr); + ASSERT_EQ(lattice->a1[0], 1.0); + ASSERT_EQ(lattice->a1[1], 0.0); + ASSERT_EQ(lattice->a1[2], 0.0); + ASSERT_EQ(lattice->a2[0], 0.0); + ASSERT_EQ(lattice->a2[1], 1.0); + ASSERT_EQ(lattice->a2[2], 0.0); + ASSERT_EQ(lattice->a3[0], 0.0); + ASSERT_EQ(lattice->a3[1], 0.0); + ASSERT_EQ(lattice->a3[2], 1.0); + ASSERT_EQ(lattice->basis[0][0], 0.0); + ASSERT_EQ(lattice->basis[0][1], 0.0); + ASSERT_EQ(lattice->basis[0][2], 0.0); + + TEST_FAILURE(".*ERROR: Illegal lattice command.*", + lmp->input->one("lattice sc 1.0 origin 1.0 1.0 1.0");); + TEST_FAILURE(".*ERROR: Illegal lattice command.*", + lmp->input->one("lattice sc 1.0 origin 1.0");); + TEST_FAILURE(".*ERROR: Illegal lattice command.*", + lmp->input->one("lattice sc 1.0 origin 0.0 0.0 0.0 xxx");); + TEST_FAILURE(".*ERROR: Expected floating point.*", + lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0");); + TEST_FAILURE(".*ERROR: Lattice orient vectors are not orthogonal.*", + lmp->input->one("lattice sc 1.0 orient x 2 2 0");); + TEST_FAILURE(".*ERROR: Lattice orient vectors are not right-handed.*", + lmp->input->one("lattice sc 1.0 orient y 0 -1 0");); + TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*", + lmp->input->one("lattice sc 1.0 spacing 0.0 1.0 1.0");); + TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*", + lmp->input->one("lattice sc 1.0 spacing 1.0 -0.1 1.0");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("units lj"); + lmp->input->one("lattice sc 2.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_DOUBLE_EQ(lattice->xlattice, pow(0.5, 1.0 / 3.0)); + ASSERT_DOUBLE_EQ(lattice->ylattice, pow(0.5, 1.0 / 3.0)); + ASSERT_DOUBLE_EQ(lattice->zlattice, pow(0.5, 1.0 / 3.0)); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", + lmp->input->one("lattice sc 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_bcc) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::BCC); + ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2); + ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0) * 4.2); + ASSERT_DOUBLE_EQ(lattice->zlattice, 4.2); + ASSERT_EQ(lattice->nbasis, 2); + ASSERT_EQ(lattice->basis[0][0], 0.0); + ASSERT_EQ(lattice->basis[0][1], 0.0); + ASSERT_EQ(lattice->basis[0][2], 0.0); + ASSERT_EQ(lattice->basis[1][0], 0.5); + ASSERT_EQ(lattice->basis[1][1], 0.5); + ASSERT_EQ(lattice->basis[1][2], 0.5); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", + lmp->input->one("lattice bcc 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_fcc) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice fcc 3.5 origin 0.5 0.5 0.5"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::FCC); + ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5); + ASSERT_DOUBLE_EQ(lattice->ylattice, 3.5); + ASSERT_DOUBLE_EQ(lattice->zlattice, 3.5); + ASSERT_EQ(lattice->nbasis, 4); + ASSERT_EQ(lattice->basis[0][0], 0.0); + ASSERT_EQ(lattice->basis[0][1], 0.0); + ASSERT_EQ(lattice->basis[0][2], 0.0); + ASSERT_EQ(lattice->basis[1][0], 0.5); + ASSERT_EQ(lattice->basis[1][1], 0.5); + ASSERT_EQ(lattice->basis[1][2], 0.0); + ASSERT_EQ(lattice->basis[2][0], 0.5); + ASSERT_EQ(lattice->basis[2][1], 0.0); + ASSERT_EQ(lattice->basis[2][2], 0.5); + ASSERT_EQ(lattice->basis[3][0], 0.0); + ASSERT_EQ(lattice->basis[3][1], 0.5); + ASSERT_EQ(lattice->basis[3][2], 0.5); + + TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*", + lmp->input->one("lattice fcc 1.0 basis 0.0 0.0 0.0");); + TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*", + lmp->input->one("lattice fcc 1.0 a1 0.0 1.0 0.0");); + TEST_FAILURE(".*ERROR: Illegal lattice command.*", + lmp->input->one("lattice fcc 1.0 orient w 1 0 0");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", + lmp->input->one("lattice fcc 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_hcp) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice hcp 3.0 orient z 0 0 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::HCP); + ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0); + ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0 * sqrt(3.0)); + ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0 * sqrt(6.0)); + ASSERT_EQ(lattice->nbasis, 4); + ASSERT_EQ(lattice->basis[0][0], 0.0); + ASSERT_EQ(lattice->basis[0][1], 0.0); + ASSERT_EQ(lattice->basis[0][2], 0.0); + ASSERT_EQ(lattice->basis[1][0], 0.5); + ASSERT_EQ(lattice->basis[1][1], 0.5); + ASSERT_EQ(lattice->basis[1][2], 0.0); + ASSERT_EQ(lattice->basis[2][0], 0.5); + ASSERT_DOUBLE_EQ(lattice->basis[2][1], 5.0 / 6.0); + ASSERT_EQ(lattice->basis[2][2], 0.5); + ASSERT_EQ(lattice->basis[3][0], 0.0); + ASSERT_DOUBLE_EQ(lattice->basis[3][1], 1.0 / 3.0); + ASSERT_EQ(lattice->basis[3][2], 0.5); + ASSERT_EQ(lattice->a1[0], 1.0); + ASSERT_EQ(lattice->a1[1], 0.0); + ASSERT_EQ(lattice->a1[2], 0.0); + ASSERT_EQ(lattice->a2[0], 0.0); + ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0)); + ASSERT_EQ(lattice->a2[2], 0.0); + ASSERT_EQ(lattice->a3[0], 0.0); + ASSERT_EQ(lattice->a3[1], 0.0); + ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0)); + + TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*", + lmp->input->one("lattice hcp 1.0 a2 0.0 1.0 0.0");); + TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*", + lmp->input->one("lattice hcp 1.0 a3 0.0 1.0 0.0");); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", + lmp->input->one("lattice hcp 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_diamond) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::DIAMOND); + ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539); + ASSERT_DOUBLE_EQ(lattice->ylattice, 5.7982756057296889); + ASSERT_DOUBLE_EQ(lattice->zlattice, 7.1014083110323973); + ASSERT_EQ(lattice->nbasis, 8); + ASSERT_EQ(lattice->basis[0][0], 0.0); + ASSERT_EQ(lattice->basis[0][1], 0.0); + ASSERT_EQ(lattice->basis[0][2], 0.0); + ASSERT_EQ(lattice->basis[1][0], 0.0); + ASSERT_EQ(lattice->basis[1][1], 0.5); + ASSERT_EQ(lattice->basis[1][2], 0.5); + ASSERT_EQ(lattice->basis[2][0], 0.5); + ASSERT_EQ(lattice->basis[2][1], 0.0); + ASSERT_EQ(lattice->basis[2][2], 0.5); + ASSERT_EQ(lattice->basis[3][0], 0.5); + ASSERT_EQ(lattice->basis[3][1], 0.5); + ASSERT_EQ(lattice->basis[3][2], 0.0); + ASSERT_EQ(lattice->basis[4][0], 0.25); + ASSERT_EQ(lattice->basis[4][1], 0.25); + ASSERT_EQ(lattice->basis[4][2], 0.25); + ASSERT_EQ(lattice->basis[5][0], 0.25); + ASSERT_EQ(lattice->basis[5][1], 0.75); + ASSERT_EQ(lattice->basis[5][2], 0.75); + ASSERT_EQ(lattice->basis[6][0], 0.75); + ASSERT_EQ(lattice->basis[6][1], 0.25); + ASSERT_EQ(lattice->basis[6][2], 0.75); + ASSERT_EQ(lattice->basis[7][0], 0.75); + ASSERT_EQ(lattice->basis[7][1], 0.75); + ASSERT_EQ(lattice->basis[7][2], 0.25); + ASSERT_EQ(lattice->a1[0], 1.0); + ASSERT_EQ(lattice->a1[1], 0.0); + ASSERT_EQ(lattice->a1[2], 0.0); + ASSERT_EQ(lattice->a2[0], 0.0); + ASSERT_EQ(lattice->a2[1], 1.0); + ASSERT_EQ(lattice->a2[2], 0.0); + ASSERT_EQ(lattice->a3[0], 0.0); + ASSERT_EQ(lattice->a3[1], 0.0); + ASSERT_EQ(lattice->a3[2], 1.0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", + lmp->input->one("lattice diamond 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_sq) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + lmp->input->one("lattice sq 3.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::SQ); + ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0); + ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0); + ASSERT_DOUBLE_EQ(lattice->zlattice, 3.0); + ASSERT_EQ(lattice->nbasis, 1); + ASSERT_EQ(lattice->basis[0][0], 0.0); + ASSERT_EQ(lattice->basis[0][1], 0.0); + ASSERT_EQ(lattice->basis[0][2], 0.0); + + TEST_FAILURE( + ".*ERROR: Lattice settings are not compatible with 2d simulation.*", + lmp->input->one("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 3"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", + lmp->input->one("lattice sq 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_sq2) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + lmp->input->one("lattice sq2 2.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::SQ2); + ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0); + ASSERT_DOUBLE_EQ(lattice->ylattice, 2.0); + ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0); + ASSERT_EQ(lattice->nbasis, 2); + ASSERT_EQ(lattice->basis[0][0], 0.0); + ASSERT_EQ(lattice->basis[0][1], 0.0); + ASSERT_EQ(lattice->basis[0][2], 0.0); + ASSERT_EQ(lattice->basis[1][0], 0.5); + ASSERT_EQ(lattice->basis[1][1], 0.5); + ASSERT_EQ(lattice->basis[1][2], 0.0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 3"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", + lmp->input->one("lattice sq2 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_hex) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + lmp->input->one("lattice hex 2.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::HEX); + ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0); + ASSERT_DOUBLE_EQ(lattice->ylattice, 3.4641016151377544); + ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0); + ASSERT_EQ(lattice->nbasis, 2); + ASSERT_EQ(lattice->basis[0][0], 0.0); + ASSERT_EQ(lattice->basis[0][1], 0.0); + ASSERT_EQ(lattice->basis[0][2], 0.0); + ASSERT_EQ(lattice->basis[1][0], 0.5); + ASSERT_EQ(lattice->basis[1][1], 0.5); + ASSERT_EQ(lattice->basis[1][2], 0.0); + ASSERT_EQ(lattice->a1[0], 1.0); + ASSERT_EQ(lattice->a1[1], 0.0); + ASSERT_EQ(lattice->a1[2], 0.0); + ASSERT_EQ(lattice->a2[0], 0.0); + ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0)); + ASSERT_EQ(lattice->a2[2], 0.0); + ASSERT_EQ(lattice->a3[0], 0.0); + ASSERT_EQ(lattice->a3[1], 0.0); + ASSERT_EQ(lattice->a3[2], 1.0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 3"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", + lmp->input->one("lattice hex 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_custom) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("variable a equal 4.34"); + lmp->input->one("variable b equal $a*sqrt(3.0)"); + lmp->input->one("variable c equal $a*sqrt(8.0/3.0)"); + lmp->input->one("variable t equal 1.0/3.0"); + lmp->input->one("variable f equal 5.0/6.0"); + lmp->input->one("lattice custom 1.0 " + "a1 $a 0.0 0.0 " + "a2 0.0 $b 0.0 " + "a3 0.0 0.0 $c " + "basis 0.0 0.0 0.0 " + "basis 0.5 0.5 0.0 " + "basis $t 0.0 0.5 " + "basis $f 0.5 0.5 " + "basis 0.0 0.0 0.625 " + "basis 0.5 0.5 0.625 " + "basis $t 0.0 0.125 " + "basis $f 0.5 0.125 "); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::CUSTOM); + ASSERT_DOUBLE_EQ(lattice->xlattice, 4.34); + ASSERT_DOUBLE_EQ(lattice->ylattice, 4.34 * sqrt(3.0)); + ASSERT_DOUBLE_EQ(lattice->zlattice, 4.34 * sqrt(8.0 / 3.0)); + ASSERT_EQ(lattice->nbasis, 8); + ASSERT_DOUBLE_EQ(lattice->basis[0][0], 0.0); + ASSERT_DOUBLE_EQ(lattice->basis[0][1], 0.0); + ASSERT_DOUBLE_EQ(lattice->basis[0][2], 0.0); + ASSERT_DOUBLE_EQ(lattice->basis[1][0], 0.5); + ASSERT_DOUBLE_EQ(lattice->basis[1][1], 0.5); + ASSERT_DOUBLE_EQ(lattice->basis[1][2], 0.0); + ASSERT_NEAR(lattice->basis[2][0], 1.0 / 3.0, 1.0e-14); + ASSERT_DOUBLE_EQ(lattice->basis[2][1], 0.0); + ASSERT_DOUBLE_EQ(lattice->basis[2][2], 0.5); + ASSERT_DOUBLE_EQ(lattice->basis[3][0], 5.0 / 6.0); + ASSERT_DOUBLE_EQ(lattice->basis[3][1], 0.5); + ASSERT_DOUBLE_EQ(lattice->basis[3][2], 0.5); + ASSERT_DOUBLE_EQ(lattice->basis[4][0], 0.0); + ASSERT_DOUBLE_EQ(lattice->basis[4][1], 0.0); + ASSERT_DOUBLE_EQ(lattice->basis[4][2], 0.625); + ASSERT_DOUBLE_EQ(lattice->basis[5][0], 0.5); + ASSERT_DOUBLE_EQ(lattice->basis[5][1], 0.5); + ASSERT_DOUBLE_EQ(lattice->basis[5][2], 0.625); + ASSERT_NEAR(lattice->basis[6][0], 1.0 / 3.0, 1.0e-14); + ASSERT_DOUBLE_EQ(lattice->basis[6][1], 0.0); + ASSERT_DOUBLE_EQ(lattice->basis[6][2], 0.125); + ASSERT_DOUBLE_EQ(lattice->basis[7][0], 5.0 / 6.0); + ASSERT_DOUBLE_EQ(lattice->basis[7][1], 0.5); + ASSERT_DOUBLE_EQ(lattice->basis[7][2], 0.125); + ASSERT_DOUBLE_EQ(lattice->a1[0], 4.34); + ASSERT_DOUBLE_EQ(lattice->a1[1], 0.0); + ASSERT_DOUBLE_EQ(lattice->a1[2], 0.0); + ASSERT_DOUBLE_EQ(lattice->a2[0], 0.0); + ASSERT_DOUBLE_EQ(lattice->a2[1], 4.34 * sqrt(3.0)); + ASSERT_DOUBLE_EQ(lattice->a2[2], 0.0); + ASSERT_DOUBLE_EQ(lattice->a3[0], 0.0); + ASSERT_DOUBLE_EQ(lattice->a3[1], 0.0); + ASSERT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0)); + + TEST_FAILURE(".*ERROR: Illegal lattice command.*", + lmp->input->one("lattice custom 1.0 basis -0.1 0 0");); + TEST_FAILURE(".*ERROR: Illegal lattice command.*", + lmp->input->one("lattice custom 1.0 basis 0.0 1.0 0");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", lmp->input->one("lattice custom 1.0");); + TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*", + lmp->input->one("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0");); + TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*", + lmp->input->one("lattice custom 1.0 a1 1.0 1.0 1.0 basis 0.0 0.0 0.0");); + TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*", + lmp->input->one("lattice custom 1.0 a2 1.0 1.0 1.0 basis 0.0 0.0 0.0");); + TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*", + lmp->input->one("lattice custom 1.0 a3 1.0 1.0 1.0 basis 0.0 0.0 0.0");); +} + +TEST_F(LatticeRegionTest, region_fail) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice none 2.0"); + lmp->input->one("region box block 0 1 0 1 0 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + TEST_FAILURE(".*ERROR: Create_atoms command before simulation box is defined.*", + lmp->input->one("create_atoms 1 box");); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("create_box 1 box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Cannot create atoms with undefined lattice.*", + lmp->input->one("create_atoms 1 box");); +} + +TEST_F(LatticeRegionTest, region_block_lattice) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice sc 1.5"); + lmp->input->one("region box block 0 2 0 2 0 2 units lattice"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ASSERT_EQ(lmp->domain->triclinic, 0); + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 8); + ASSERT_DOUBLE_EQ(x[0][0], 0.0); + ASSERT_DOUBLE_EQ(x[0][1], 0.0); + ASSERT_DOUBLE_EQ(x[0][2], 0.0); + ASSERT_DOUBLE_EQ(x[1][0], 1.5); + ASSERT_DOUBLE_EQ(x[1][1], 0.0); + ASSERT_DOUBLE_EQ(x[1][2], 0.0); + ASSERT_DOUBLE_EQ(x[2][0], 0.0); + ASSERT_DOUBLE_EQ(x[2][1], 1.5); + ASSERT_DOUBLE_EQ(x[2][2], 0.0); + ASSERT_DOUBLE_EQ(x[3][0], 1.5); + ASSERT_DOUBLE_EQ(x[3][1], 1.5); + ASSERT_DOUBLE_EQ(x[3][2], 0.0); +} + +TEST_F(LatticeRegionTest, region_block_box) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice sc 1.5 origin 0.75 0.75 0.75"); + lmp->input->one("region box block 0 2 0 2 0 2 units box"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->domain->triclinic, 0); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 1); + ASSERT_DOUBLE_EQ(x[0][0], 1.125); + ASSERT_DOUBLE_EQ(x[0][1], 1.125); + ASSERT_DOUBLE_EQ(x[0][2], 1.125); +} + +TEST_F(LatticeRegionTest, region_cone) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5"); + lmp->input->one("region box cone x 1.0 1.0 0.5 2.1 0.0 2.0"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 region box"); + lmp->input->one("write_dump all atom init.lammpstrj"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->domain->triclinic, 0); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 42); +} + +TEST_F(LatticeRegionTest, region_cylinder) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5"); + lmp->input->one("region box cylinder z 1.0 1.0 2.1 0.0 2.0 "); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 region box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->domain->triclinic, 0); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 114); +} + +TEST_F(LatticeRegionTest, region_prism) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice bcc 2.5 origin 0.75 0.75 0.75"); + lmp->input->one("region box prism 0 2 0 2 0 2 0.5 0.0 0.0"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->domain->triclinic, 1); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 16); +} + +TEST_F(LatticeRegionTest, region_sphere) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5"); + lmp->input->one("region box sphere 1.0 1.0 1.0 1.1"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 region box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->domain->triclinic, 0); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 14); +} + +TEST_F(LatticeRegionTest, region_union) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5"); + lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.1"); + lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0"); + lmp->input->one("region box union 2 part1 part2"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 region box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->domain->triclinic, 0); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 67); +} + +TEST_F(LatticeRegionTest, region_intersect) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5"); + lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.8"); + lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0"); + lmp->input->one("region box intersect 2 part1 part2"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 region box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->domain->triclinic, 0); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 21); +} + +TEST_F(LatticeRegionTest, region_plane) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5"); + lmp->input->one("region box block 0.0 2.0 0.0 2.0 0.0 2.0"); + lmp->input->one("region part1 plane 0.5 1.0 0.0 0.75 0.0 0.0"); + lmp->input->one("region part2 plane 1.5 1.0 0.0 0.75 0.0 0.0 side out"); + lmp->input->one("region atoms intersect 2 part1 part2"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 region atoms"); + lmp->input->one("write_dump all atom init.lammpstrj"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->domain->triclinic, 0); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 16); +} + +} // namespace LAMMPS_NS + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (have_openmpi && !LAMMPS_NS::Info::has_exceptions()) + std::cout << "Warning: using OpenMPI without exceptions. " + "Death tests will be skipped\n"; + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +}