590 lines
24 KiB
C++
590 lines
24 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://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 "atom.h"
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#include "domain.h"
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#include "fmt/format.h"
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#include "info.h"
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#include "input.h"
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#include "lammps.h"
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#include "lattice.h"
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#include "region.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 <cstdio>
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#include <cstring>
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#include <fstream>
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#include <iostream>
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#include <mpi.h>
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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::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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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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ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
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} \
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}
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class LatticeRegionTest : public ::testing::Test {
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protected:
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LAMMPS *lmp;
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void SetUp() override
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{
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const char *args[] = {"LatticeRegionTest", "-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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lmp->input->one("units metal");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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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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}
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};
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TEST_F(LatticeRegionTest, lattice_none)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("lattice none 2.0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto lattice = lmp->domain->lattice;
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ASSERT_EQ(lattice->style, Lattice::NONE);
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ASSERT_EQ(lattice->xlattice, 2.0);
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ASSERT_EQ(lattice->ylattice, 2.0);
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ASSERT_EQ(lattice->zlattice, 2.0);
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ASSERT_EQ(lattice->nbasis, 0);
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ASSERT_EQ(lattice->basis, nullptr);
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TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice"););
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TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice xxx"););
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TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice none 1.0 origin"););
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TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice none xxx"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units lj");
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lmp->input->one("lattice none 1.0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_EQ(lattice->xlattice, 1.0);
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ASSERT_EQ(lattice->ylattice, 1.0);
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ASSERT_EQ(lattice->zlattice, 1.0);
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}
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TEST_F(LatticeRegionTest, lattice_sc)
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{
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::testing::internal::CaptureStdout();
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lmp->input->one("lattice sc 1.0 spacing 1.5 2.0 3.0");
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auto output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 1.50* 2.0* 3.0*.*"));
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auto lattice = lmp->domain->lattice;
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ASSERT_EQ(lattice->xlattice, 1.5);
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ASSERT_EQ(lattice->ylattice, 2.0);
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ASSERT_EQ(lattice->zlattice, 3.0);
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::testing::internal::CaptureStdout();
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lmp->input->one("lattice sc 2.0");
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.0* 2.0* 2.0*.*"));
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lattice = lmp->domain->lattice;
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ASSERT_EQ(lattice->style, Lattice::SC);
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ASSERT_EQ(lattice->xlattice, 2.0);
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ASSERT_EQ(lattice->ylattice, 2.0);
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ASSERT_EQ(lattice->zlattice, 2.0);
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ASSERT_EQ(lattice->nbasis, 1);
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ASSERT_NE(lattice->basis, nullptr);
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ASSERT_EQ(lattice->a1[0], 1.0);
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ASSERT_EQ(lattice->a1[1], 0.0);
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ASSERT_EQ(lattice->a1[2], 0.0);
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ASSERT_EQ(lattice->a2[0], 0.0);
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ASSERT_EQ(lattice->a2[1], 1.0);
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ASSERT_EQ(lattice->a2[2], 0.0);
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ASSERT_EQ(lattice->a3[0], 0.0);
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ASSERT_EQ(lattice->a3[1], 0.0);
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ASSERT_EQ(lattice->a3[2], 1.0);
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ASSERT_EQ(lattice->basis[0][0], 0.0);
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ASSERT_EQ(lattice->basis[0][1], 0.0);
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ASSERT_EQ(lattice->basis[0][2], 0.0);
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TEST_FAILURE(".*ERROR: Illegal lattice command.*",
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lmp->input->one("lattice sc 1.0 origin 1.0 1.0 1.0"););
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TEST_FAILURE(".*ERROR: Illegal lattice command.*",
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lmp->input->one("lattice sc 1.0 origin 1.0"););
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TEST_FAILURE(".*ERROR: Expected floating point.*",
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lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0"););
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TEST_FAILURE(".*ERROR: Lattice orient vectors are not orthogonal.*",
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lmp->input->one("lattice sc 1.0 orient x 2 2 0"););
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TEST_FAILURE(".*ERROR: Lattice orient vectors are not right-handed.*",
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lmp->input->one("lattice sc 1.0 orient y 0 -1 0"););
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TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
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lmp->input->one("lattice sc 1.0 spacing 0.0 1.0 1.0"););
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TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
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lmp->input->one("lattice sc 1.0 spacing 1.0 -0.1 1.0"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units lj");
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lmp->input->one("lattice sc 2.0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_DOUBLE_EQ(lattice->xlattice, pow(0.5, 1.0 / 3.0));
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ASSERT_DOUBLE_EQ(lattice->ylattice, pow(0.5, 1.0 / 3.0));
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ASSERT_DOUBLE_EQ(lattice->zlattice, pow(0.5, 1.0 / 3.0));
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 2");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
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lmp->input->one("lattice sc 1.0"););
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}
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TEST_F(LatticeRegionTest, lattice_bcc)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto lattice = lmp->domain->lattice;
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ASSERT_EQ(lattice->style, Lattice::BCC);
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ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2);
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ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0) * 4.2);
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ASSERT_DOUBLE_EQ(lattice->zlattice, 4.2);
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ASSERT_EQ(lattice->nbasis, 2);
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ASSERT_EQ(lattice->basis[0][0], 0.0);
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ASSERT_EQ(lattice->basis[0][1], 0.0);
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ASSERT_EQ(lattice->basis[0][2], 0.0);
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ASSERT_EQ(lattice->basis[1][0], 0.5);
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ASSERT_EQ(lattice->basis[1][1], 0.5);
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ASSERT_EQ(lattice->basis[1][2], 0.5);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 2");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
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lmp->input->one("lattice bcc 1.0"););
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}
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TEST_F(LatticeRegionTest, lattice_fcc)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("lattice fcc 3.5 origin 0.5 0.5 0.5");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto lattice = lmp->domain->lattice;
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ASSERT_EQ(lattice->style, Lattice::FCC);
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ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5);
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ASSERT_DOUBLE_EQ(lattice->ylattice, 3.5);
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ASSERT_DOUBLE_EQ(lattice->zlattice, 3.5);
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ASSERT_EQ(lattice->nbasis, 4);
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ASSERT_EQ(lattice->basis[0][0], 0.0);
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ASSERT_EQ(lattice->basis[0][1], 0.0);
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ASSERT_EQ(lattice->basis[0][2], 0.0);
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ASSERT_EQ(lattice->basis[1][0], 0.5);
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ASSERT_EQ(lattice->basis[1][1], 0.5);
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ASSERT_EQ(lattice->basis[1][2], 0.0);
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ASSERT_EQ(lattice->basis[2][0], 0.5);
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ASSERT_EQ(lattice->basis[2][1], 0.0);
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ASSERT_EQ(lattice->basis[2][2], 0.5);
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ASSERT_EQ(lattice->basis[3][0], 0.0);
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ASSERT_EQ(lattice->basis[3][1], 0.5);
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ASSERT_EQ(lattice->basis[3][2], 0.5);
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TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
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lmp->input->one("lattice fcc 1.0 basis 0.0 0.0 0.0"););
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TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
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lmp->input->one("lattice fcc 1.0 a1 0.0 1.0 0.0"););
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TEST_FAILURE(".*ERROR: Illegal lattice command.*",
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lmp->input->one("lattice fcc 1.0 orient w 1 0 0"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 2");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
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lmp->input->one("lattice fcc 1.0"););
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}
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TEST_F(LatticeRegionTest, lattice_hcp)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("lattice hcp 3.0 orient z 0 0 1");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto lattice = lmp->domain->lattice;
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ASSERT_EQ(lattice->style, Lattice::HCP);
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ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
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ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0 * sqrt(3.0));
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ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0 * sqrt(6.0));
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ASSERT_EQ(lattice->nbasis, 4);
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ASSERT_EQ(lattice->basis[0][0], 0.0);
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ASSERT_EQ(lattice->basis[0][1], 0.0);
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ASSERT_EQ(lattice->basis[0][2], 0.0);
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ASSERT_EQ(lattice->basis[1][0], 0.5);
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ASSERT_EQ(lattice->basis[1][1], 0.5);
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ASSERT_EQ(lattice->basis[1][2], 0.0);
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ASSERT_EQ(lattice->basis[2][0], 0.5);
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ASSERT_DOUBLE_EQ(lattice->basis[2][1], 5.0 / 6.0);
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ASSERT_EQ(lattice->basis[2][2], 0.5);
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ASSERT_EQ(lattice->basis[3][0], 0.0);
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ASSERT_DOUBLE_EQ(lattice->basis[3][1], 1.0 / 3.0);
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ASSERT_EQ(lattice->basis[3][2], 0.5);
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ASSERT_EQ(lattice->a1[0], 1.0);
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ASSERT_EQ(lattice->a1[1], 0.0);
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ASSERT_EQ(lattice->a1[2], 0.0);
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ASSERT_EQ(lattice->a2[0], 0.0);
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ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0));
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ASSERT_EQ(lattice->a2[2], 0.0);
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ASSERT_EQ(lattice->a3[0], 0.0);
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ASSERT_EQ(lattice->a3[1], 0.0);
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ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0));
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TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
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lmp->input->one("lattice hcp 1.0 a2 0.0 1.0 0.0"););
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TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
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lmp->input->one("lattice hcp 1.0 a3 0.0 1.0 0.0"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 2");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
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lmp->input->one("lattice hcp 1.0"););
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}
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TEST_F(LatticeRegionTest, lattice_diamond)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto lattice = lmp->domain->lattice;
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ASSERT_EQ(lattice->style, Lattice::DIAMOND);
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ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539);
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ASSERT_DOUBLE_EQ(lattice->ylattice, 5.7982756057296889);
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ASSERT_DOUBLE_EQ(lattice->zlattice, 7.1014083110323973);
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ASSERT_EQ(lattice->nbasis, 8);
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ASSERT_EQ(lattice->basis[0][0], 0.0);
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ASSERT_EQ(lattice->basis[0][1], 0.0);
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ASSERT_EQ(lattice->basis[0][2], 0.0);
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ASSERT_EQ(lattice->basis[1][0], 0.0);
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ASSERT_EQ(lattice->basis[1][1], 0.5);
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ASSERT_EQ(lattice->basis[1][2], 0.5);
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ASSERT_EQ(lattice->basis[2][0], 0.5);
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ASSERT_EQ(lattice->basis[2][1], 0.0);
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ASSERT_EQ(lattice->basis[2][2], 0.5);
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ASSERT_EQ(lattice->basis[3][0], 0.5);
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ASSERT_EQ(lattice->basis[3][1], 0.5);
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ASSERT_EQ(lattice->basis[3][2], 0.0);
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ASSERT_EQ(lattice->basis[4][0], 0.25);
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ASSERT_EQ(lattice->basis[4][1], 0.25);
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ASSERT_EQ(lattice->basis[4][2], 0.25);
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ASSERT_EQ(lattice->basis[5][0], 0.25);
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ASSERT_EQ(lattice->basis[5][1], 0.75);
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ASSERT_EQ(lattice->basis[5][2], 0.75);
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ASSERT_EQ(lattice->basis[6][0], 0.75);
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ASSERT_EQ(lattice->basis[6][1], 0.25);
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ASSERT_EQ(lattice->basis[6][2], 0.75);
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ASSERT_EQ(lattice->basis[7][0], 0.75);
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ASSERT_EQ(lattice->basis[7][1], 0.75);
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ASSERT_EQ(lattice->basis[7][2], 0.25);
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ASSERT_EQ(lattice->a1[0], 1.0);
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ASSERT_EQ(lattice->a1[1], 0.0);
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ASSERT_EQ(lattice->a1[2], 0.0);
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ASSERT_EQ(lattice->a2[0], 0.0);
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ASSERT_EQ(lattice->a2[1], 1.0);
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ASSERT_EQ(lattice->a2[2], 0.0);
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ASSERT_EQ(lattice->a3[0], 0.0);
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ASSERT_EQ(lattice->a3[1], 0.0);
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ASSERT_EQ(lattice->a3[2], 1.0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 2");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
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lmp->input->one("lattice diamond 1.0"););
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}
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TEST_F(LatticeRegionTest, lattice_sq)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 2");
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lmp->input->one("lattice sq 3.0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto lattice = lmp->domain->lattice;
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ASSERT_EQ(lattice->style, Lattice::SQ);
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ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
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ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0);
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ASSERT_DOUBLE_EQ(lattice->zlattice, 3.0);
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ASSERT_EQ(lattice->nbasis, 1);
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ASSERT_EQ(lattice->basis[0][0], 0.0);
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ASSERT_EQ(lattice->basis[0][1], 0.0);
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ASSERT_EQ(lattice->basis[0][2], 0.0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 3");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
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lmp->input->one("lattice sq 1.0"););
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}
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TEST_F(LatticeRegionTest, lattice_sq2)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 2");
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lmp->input->one("lattice sq2 2.0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto lattice = lmp->domain->lattice;
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ASSERT_EQ(lattice->style, Lattice::SQ2);
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ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
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ASSERT_DOUBLE_EQ(lattice->ylattice, 2.0);
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ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0);
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ASSERT_EQ(lattice->nbasis, 2);
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ASSERT_EQ(lattice->basis[0][0], 0.0);
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ASSERT_EQ(lattice->basis[0][1], 0.0);
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ASSERT_EQ(lattice->basis[0][2], 0.0);
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ASSERT_EQ(lattice->basis[1][0], 0.5);
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ASSERT_EQ(lattice->basis[1][1], 0.5);
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ASSERT_EQ(lattice->basis[1][2], 0.0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 3");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
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lmp->input->one("lattice sq2 1.0"););
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}
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TEST_F(LatticeRegionTest, lattice_hex)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("dimension 2");
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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();
|
|
|
|
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();
|
|
|
|
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);
|
|
}
|
|
|
|
} // 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<std::string> 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;
|
|
}
|