5402 lines
219 KiB
C++
5402 lines
219 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS Development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "../testing/core.h"
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#include "atom.h"
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#include "atom_vec_body.h"
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#include "atom_vec_ellipsoid.h"
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#include "atom_vec_hybrid.h"
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#include "atom_vec_line.h"
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#include "atom_vec_tri.h"
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#include "body.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 "math_const.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 <cmath>
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#include <cstdio>
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#include <cstring>
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#include <mpi.h>
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#include <vector>
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#if !defined(_FORTIFY_SOURCE) || (_FORTIFY_SOURCE == 0)
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#if defined(__INTEL_COMPILER) || (__PGI)
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#define _do_nothing
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#elif defined(__clang__)
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#pragma clang optimize off
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#elif defined(__GNUC__)
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#if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9))
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#pragma GCC optimize("no-var-tracking-assignments", "O0")
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#endif
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#endif
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#endif
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#define GETIDX(i) lmp->atom->map(i)
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using LAMMPS_NS::utils::split_words;
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static void create_molecule_files(const std::string &h2o_filename, const std::string &co2_filename)
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{
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// create molecule files
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const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
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"Coords\n\n1 1.12456 0.09298 1.27452\n"
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"2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n"
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"Types\n\n1 1\n2 2\n3 2\n\n"
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"Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n"
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"Bonds\n\n1 1 1 2\n2 1 1 3\n\n"
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"Angles\n\n1 1 2 1 3\n\n"
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"Shake Flags\n\n1 1\n2 1\n3 1\n\n"
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"Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n"
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"Shake Bond Types\n\n1 1 1 1\n2 1 1 1\n3 1 1 1\n\n"
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"Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
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"Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
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const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n"
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"3 atoms\n2 bonds\n1 angles\n\n"
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"Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n"
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"Types\n\n1 1\n2 2\n3 2\n\n"
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"Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n"
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"Bonds\n\n1 1 1 2\n2 1 1 3\n\n"
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"Angles\n\n1 1 2 1 3\n\n"
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"Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
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"Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
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FILE *fp = fopen(h2o_filename.c_str(), "w");
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if (fp) {
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fputs(h2o_file, fp);
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fclose(fp);
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}
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fp = fopen(co2_filename.c_str(), "w");
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if (fp) {
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fputs(co2_file, fp);
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fclose(fp);
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}
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}
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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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static const double EPSILON = 5.0e-14;
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namespace LAMMPS_NS {
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using ::testing::Eq;
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class AtomStyleTest : public LAMMPSTest {
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protected:
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static void SetUpTestSuite() { create_molecule_files("h2o.mol", "co2.mol"); }
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static void TearDownTestSuite()
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{
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remove("h2o.mol");
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remove("co2.mol");
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}
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void SetUp() override
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{
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testbinary = "AtomStyleTest";
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LAMMPSTest::SetUp();
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ASSERT_NE(lmp, nullptr);
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BEGIN_HIDE_OUTPUT();
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command("units real");
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command("dimension 3");
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command("pair_style zero 4.0");
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command("region box block -4 4 -4 4 -4 4");
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END_HIDE_OUTPUT();
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}
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void TearDown() override
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{
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LAMMPSTest::TearDown();
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remove("test_atom_styles.data");
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remove("input_atom_styles.data");
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remove("test_atom_styles.restart");
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}
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};
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// default class Atom state
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struct AtomState {
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std::string atom_style = "atomic";
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bigint natoms = 0;
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int nlocal = 0;
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int nghost = 0;
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int nmax = 1;
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int tag_enable = 1;
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int molecular = Atom::ATOMIC;
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bigint nellipsoids = 0;
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bigint nlines = 0;
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bigint ntris = 0;
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bigint nbodies = 0;
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bigint nbonds = 0;
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bigint nangles = 0;
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bigint ndihedrals = 0;
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bigint nimpropers = 0;
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int ntypes = 0;
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int nbondtypes = 0;
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int nangletypes = 0;
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int ndihedraltypes = 0;
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int nimpropertypes = 0;
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int bond_per_atom = 0;
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int angle_per_atom = 0;
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int dihedral_per_atom = 0;
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int improper_per_atom = 0;
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int extra_bond_per_atom = 0;
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int extra_angle_per_atom = 0;
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int extra_dihedral_per_atom = 0;
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int extra_improper_per_atom = 0;
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int ellipsoid_flag = 0;
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int line_flag = 0;
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int tri_flag = 0;
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int body_flag = 0;
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int peri_flag = 0;
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int electron_flag = 0;
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int wavepacket_flag = 0;
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int sph_flag = 0;
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int molecule_flag = 0;
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int molindex_flag = 0;
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int molatom_flag = 0;
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int q_flag = 0;
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int mu_flag = 0;
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int rmass_flag = 0;
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int radius_flag = 0;
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int omega_flag = 0;
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int torque_flag = 0;
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int angmom_flag = 0;
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int vfrac_flag = 0;
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int spin_flag = 0;
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int eradius_flag = 0;
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int ervel_flag = 0;
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int erforce_flag = 0;
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int cs_flag = 0;
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int csforce_flag = 0;
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int vforce_flag = 0;
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int ervelforce_flag = 0;
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int etag_flag = 0;
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int rho_flag = 0;
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int esph_flag = 0;
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int cv_flag = 0;
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int vest_flag = 0;
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int dpd_flag = 0;
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int edpd_flag = 0;
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int tdpd_flag = 0;
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int mesont_flag = 0;
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int sp_flag = 0;
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int x0_flag = 0;
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int smd_flag = 0;
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int damage_flag = 0;
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int contact_radius_flag = 0;
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int smd_data_9_flag = 0;
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int smd_stress_flag = 0;
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int eff_plastic_strain_flag = 0;
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int eff_plastic_strain_rate_flag = 0;
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double pdscale = 1.0;
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int maxspecial = 1;
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int nmolecule = 0;
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int nivector = 0;
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int ndvector = 0;
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int nextra_grow = 0;
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int nextra_restart = 0;
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int nextra_border = 0;
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int nextra_grow_max = 0;
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int nextra_restart_max = 0;
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int nextra_border_max = 0;
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int nextra_store = 0;
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int map_style = Atom::MAP_NONE;
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int map_user = 0;
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tagint map_tag_max = -1;
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// properties X that aren't controlled by an equivalent X_flag
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bool has_type = true;
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bool has_mask = true;
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bool has_image = true;
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bool has_x = true;
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bool has_v = true;
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bool has_f = true;
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bool has_bonds = false;
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bool has_angles = false;
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bool has_dihedral = false;
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bool has_improper = false;
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bool has_ivname = false;
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bool has_dvname = false;
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bool has_ianame = false;
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bool has_daname = false;
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bool has_mass = false;
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bool has_mass_setflag = false;
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bool has_nspecial = false;
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bool has_special = false;
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bool has_extra_grow = false;
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bool has_extra_restart = false;
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bool has_extra_border = false;
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bool has_extra = false;
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bool has_sametag = false;
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};
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#define ASSERT_ARRAY_ALLOCATED(ptr, enabled) \
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if (enabled) { \
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ASSERT_NE(ptr, nullptr); \
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} else { \
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ASSERT_EQ(ptr, nullptr); \
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}
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void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected)
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{
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ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style));
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ASSERT_NE(atom->avec, nullptr);
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ASSERT_EQ(atom->natoms, expected.natoms);
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ASSERT_EQ(atom->nlocal, expected.nlocal);
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ASSERT_EQ(atom->nghost, expected.nghost);
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ASSERT_EQ(atom->nmax == 1, expected.nmax == 1);
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ASSERT_EQ(atom->tag_enable, expected.tag_enable);
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ASSERT_EQ(atom->molecular, expected.molecular);
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ASSERT_EQ(atom->nellipsoids, expected.nellipsoids);
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ASSERT_EQ(atom->nlines, expected.nlines);
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ASSERT_EQ(atom->ntris, expected.ntris);
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ASSERT_EQ(atom->nbodies, expected.nbodies);
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ASSERT_EQ(atom->nbonds, expected.nbonds);
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ASSERT_EQ(atom->nangles, expected.nangles);
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ASSERT_EQ(atom->ndihedrals, expected.ndihedrals);
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ASSERT_EQ(atom->nimpropers, expected.nimpropers);
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ASSERT_EQ(atom->ntypes, expected.ntypes);
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ASSERT_EQ(atom->nbondtypes, expected.nbondtypes);
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ASSERT_EQ(atom->nangletypes, expected.nangletypes);
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ASSERT_EQ(atom->ndihedraltypes, expected.ndihedraltypes);
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ASSERT_EQ(atom->nimpropertypes, expected.nimpropertypes);
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ASSERT_EQ(atom->bond_per_atom, expected.bond_per_atom);
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ASSERT_EQ(atom->angle_per_atom, expected.angle_per_atom);
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ASSERT_EQ(atom->dihedral_per_atom, expected.dihedral_per_atom);
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ASSERT_EQ(atom->improper_per_atom, expected.improper_per_atom);
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ASSERT_EQ(atom->extra_bond_per_atom, expected.extra_bond_per_atom);
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ASSERT_EQ(atom->extra_angle_per_atom, expected.extra_angle_per_atom);
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ASSERT_EQ(atom->extra_dihedral_per_atom, expected.extra_dihedral_per_atom);
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ASSERT_EQ(atom->extra_improper_per_atom, expected.extra_improper_per_atom);
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ASSERT_EQ(atom->ellipsoid_flag, expected.ellipsoid_flag);
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ASSERT_EQ(atom->line_flag, expected.line_flag);
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ASSERT_EQ(atom->tri_flag, expected.tri_flag);
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ASSERT_EQ(atom->body_flag, expected.body_flag);
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ASSERT_EQ(atom->peri_flag, expected.peri_flag);
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ASSERT_EQ(atom->electron_flag, expected.electron_flag);
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ASSERT_EQ(atom->wavepacket_flag, expected.wavepacket_flag);
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ASSERT_EQ(atom->sph_flag, expected.sph_flag);
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ASSERT_EQ(atom->molecule_flag, expected.molecule_flag);
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ASSERT_EQ(atom->molindex_flag, expected.molindex_flag);
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ASSERT_EQ(atom->molatom_flag, expected.molatom_flag);
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ASSERT_EQ(atom->q_flag, expected.q_flag);
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ASSERT_EQ(atom->mu_flag, expected.mu_flag);
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ASSERT_EQ(atom->rmass_flag, expected.rmass_flag);
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ASSERT_EQ(atom->radius_flag, expected.radius_flag);
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ASSERT_EQ(atom->omega_flag, expected.omega_flag);
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ASSERT_EQ(atom->torque_flag, expected.torque_flag);
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ASSERT_EQ(atom->angmom_flag, expected.angmom_flag);
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ASSERT_EQ(atom->vfrac_flag, expected.vfrac_flag);
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ASSERT_EQ(atom->spin_flag, expected.spin_flag);
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ASSERT_EQ(atom->eradius_flag, expected.eradius_flag);
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ASSERT_EQ(atom->ervel_flag, expected.ervel_flag);
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ASSERT_EQ(atom->erforce_flag, expected.erforce_flag);
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ASSERT_EQ(atom->cs_flag, expected.cs_flag);
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ASSERT_EQ(atom->csforce_flag, expected.csforce_flag);
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ASSERT_EQ(atom->vforce_flag, expected.vforce_flag);
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ASSERT_EQ(atom->ervelforce_flag, expected.ervelforce_flag);
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ASSERT_EQ(atom->etag_flag, expected.etag_flag);
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ASSERT_EQ(atom->rho_flag, expected.rho_flag);
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ASSERT_EQ(atom->esph_flag, expected.esph_flag);
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ASSERT_EQ(atom->cv_flag, expected.cv_flag);
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ASSERT_EQ(atom->vest_flag, expected.vest_flag);
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ASSERT_EQ(atom->dpd_flag, expected.dpd_flag);
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ASSERT_EQ(atom->edpd_flag, expected.edpd_flag);
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ASSERT_EQ(atom->tdpd_flag, expected.tdpd_flag);
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ASSERT_EQ(atom->mesont_flag, expected.mesont_flag);
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ASSERT_EQ(atom->sp_flag, expected.sp_flag);
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ASSERT_EQ(atom->x0_flag, expected.x0_flag);
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ASSERT_EQ(atom->smd_flag, expected.smd_flag);
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ASSERT_EQ(atom->damage_flag, expected.damage_flag);
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ASSERT_EQ(atom->contact_radius_flag, expected.contact_radius_flag);
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ASSERT_EQ(atom->smd_data_9_flag, expected.smd_data_9_flag);
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ASSERT_EQ(atom->smd_stress_flag, expected.smd_stress_flag);
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ASSERT_EQ(atom->eff_plastic_strain_flag, expected.eff_plastic_strain_flag);
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ASSERT_EQ(atom->eff_plastic_strain_rate_flag, expected.eff_plastic_strain_rate_flag);
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ASSERT_EQ(atom->pdscale, expected.pdscale);
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ASSERT_ARRAY_ALLOCATED(atom->tag, expected.tag_enable);
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ASSERT_ARRAY_ALLOCATED(atom->type, expected.has_type);
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ASSERT_ARRAY_ALLOCATED(atom->mask, expected.has_mask);
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ASSERT_ARRAY_ALLOCATED(atom->image, expected.has_image);
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ASSERT_ARRAY_ALLOCATED(atom->x, expected.has_x);
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ASSERT_ARRAY_ALLOCATED(atom->v, expected.has_v);
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ASSERT_ARRAY_ALLOCATED(atom->f, expected.has_f);
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ASSERT_ARRAY_ALLOCATED(atom->mu, expected.mu_flag);
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ASSERT_ARRAY_ALLOCATED(atom->q, expected.q_flag);
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ASSERT_ARRAY_ALLOCATED(atom->omega, expected.omega_flag);
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ASSERT_ARRAY_ALLOCATED(atom->angmom, expected.angmom_flag);
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ASSERT_ARRAY_ALLOCATED(atom->torque, expected.torque_flag);
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ASSERT_ARRAY_ALLOCATED(atom->radius, expected.radius_flag);
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ASSERT_ARRAY_ALLOCATED(atom->rmass, expected.rmass_flag);
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ASSERT_ARRAY_ALLOCATED(atom->ellipsoid, expected.ellipsoid_flag);
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ASSERT_ARRAY_ALLOCATED(atom->line, expected.line_flag);
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ASSERT_ARRAY_ALLOCATED(atom->tri, expected.tri_flag);
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ASSERT_ARRAY_ALLOCATED(atom->body, expected.body_flag);
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ASSERT_ARRAY_ALLOCATED(atom->molecule, expected.molecule_flag);
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ASSERT_ARRAY_ALLOCATED(atom->molindex, expected.molindex_flag);
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ASSERT_ARRAY_ALLOCATED(atom->molatom, expected.molatom_flag);
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ASSERT_ARRAY_ALLOCATED(atom->num_bond, expected.has_bonds);
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ASSERT_ARRAY_ALLOCATED(atom->bond_type, expected.has_bonds);
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ASSERT_ARRAY_ALLOCATED(atom->bond_atom, expected.has_bonds);
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ASSERT_ARRAY_ALLOCATED(atom->num_angle, expected.has_angles);
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ASSERT_ARRAY_ALLOCATED(atom->angle_type, expected.has_angles);
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ASSERT_ARRAY_ALLOCATED(atom->angle_atom1, expected.has_angles);
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ASSERT_ARRAY_ALLOCATED(atom->angle_atom2, expected.has_angles);
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ASSERT_ARRAY_ALLOCATED(atom->angle_atom3, expected.has_angles);
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ASSERT_ARRAY_ALLOCATED(atom->num_dihedral, expected.has_dihedral);
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ASSERT_ARRAY_ALLOCATED(atom->dihedral_type, expected.has_dihedral);
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ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom1, expected.has_dihedral);
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ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom2, expected.has_dihedral);
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ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom3, expected.has_dihedral);
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ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom4, expected.has_dihedral);
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ASSERT_ARRAY_ALLOCATED(atom->num_improper, expected.has_improper);
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ASSERT_ARRAY_ALLOCATED(atom->improper_type, expected.has_improper);
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ASSERT_ARRAY_ALLOCATED(atom->improper_atom1, expected.has_improper);
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ASSERT_ARRAY_ALLOCATED(atom->improper_atom2, expected.has_improper);
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ASSERT_ARRAY_ALLOCATED(atom->improper_atom3, expected.has_improper);
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ASSERT_ARRAY_ALLOCATED(atom->improper_atom4, expected.has_improper);
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ASSERT_EQ(atom->maxspecial, expected.maxspecial);
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ASSERT_ARRAY_ALLOCATED(atom->nspecial, expected.has_nspecial);
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ASSERT_ARRAY_ALLOCATED(atom->special, expected.has_special);
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// currently ignored
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ASSERT_ARRAY_ALLOCATED(atom->vfrac, false);
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ASSERT_ARRAY_ALLOCATED(atom->s0, false);
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ASSERT_ARRAY_ALLOCATED(atom->x0, false);
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ASSERT_ARRAY_ALLOCATED(atom->sp, false);
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ASSERT_ARRAY_ALLOCATED(atom->fm, false);
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ASSERT_ARRAY_ALLOCATED(atom->fm_long, false);
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ASSERT_ARRAY_ALLOCATED(atom->spin, false);
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ASSERT_ARRAY_ALLOCATED(atom->eradius, false);
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ASSERT_ARRAY_ALLOCATED(atom->ervel, false);
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ASSERT_ARRAY_ALLOCATED(atom->erforce, false);
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ASSERT_ARRAY_ALLOCATED(atom->ervelforce, false);
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ASSERT_ARRAY_ALLOCATED(atom->cs, false);
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ASSERT_ARRAY_ALLOCATED(atom->csforce, false);
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ASSERT_ARRAY_ALLOCATED(atom->vforce, false);
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ASSERT_ARRAY_ALLOCATED(atom->etag, false);
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ASSERT_ARRAY_ALLOCATED(atom->uCond, false);
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ASSERT_ARRAY_ALLOCATED(atom->uMech, false);
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ASSERT_ARRAY_ALLOCATED(atom->uChem, false);
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ASSERT_ARRAY_ALLOCATED(atom->uCG, false);
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ASSERT_ARRAY_ALLOCATED(atom->uCGnew, false);
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ASSERT_ARRAY_ALLOCATED(atom->duChem, false);
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ASSERT_ARRAY_ALLOCATED(atom->dpdTheta, false);
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ASSERT_ARRAY_ALLOCATED(atom->cc, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->cc_flux, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->edpd_temp, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->edpd_flux, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->edpd_cv, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->contact_radius, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->smd_data_9, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->smd_stress, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->eff_plastic_strain, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->eff_plastic_strain_rate, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->damage, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->rho, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->drho, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->esph, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->desph, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->cv, false);
|
|
ASSERT_ARRAY_ALLOCATED(atom->vest, false);
|
|
|
|
ASSERT_EQ(atom->nmolecule, expected.nmolecule);
|
|
|
|
ASSERT_ARRAY_ALLOCATED(atom->molecules, expected.nmolecule > 0);
|
|
|
|
ASSERT_EQ(atom->nivector, expected.nivector);
|
|
ASSERT_EQ(atom->ndvector, expected.ndvector);
|
|
|
|
ASSERT_ARRAY_ALLOCATED(atom->ivname, expected.has_ivname);
|
|
ASSERT_ARRAY_ALLOCATED(atom->dvname, expected.has_dvname);
|
|
ASSERT_ARRAY_ALLOCATED(atom->ianame, expected.has_ianame);
|
|
ASSERT_ARRAY_ALLOCATED(atom->daname, expected.has_daname);
|
|
ASSERT_ARRAY_ALLOCATED(atom->mass, expected.has_mass);
|
|
ASSERT_ARRAY_ALLOCATED(atom->mass_setflag, expected.has_mass_setflag);
|
|
|
|
ASSERT_EQ(atom->nextra_grow, expected.nextra_grow);
|
|
ASSERT_EQ(atom->nextra_restart, expected.nextra_restart);
|
|
ASSERT_EQ(atom->nextra_border, expected.nextra_border);
|
|
ASSERT_EQ(atom->nextra_grow_max, expected.nextra_grow_max);
|
|
ASSERT_EQ(atom->nextra_restart_max, expected.nextra_restart_max);
|
|
ASSERT_EQ(atom->nextra_border_max, expected.nextra_border_max);
|
|
ASSERT_EQ(atom->nextra_store, expected.nextra_store);
|
|
|
|
ASSERT_ARRAY_ALLOCATED(atom->extra_grow, expected.has_extra_grow);
|
|
ASSERT_ARRAY_ALLOCATED(atom->extra_restart, expected.has_extra_restart);
|
|
ASSERT_ARRAY_ALLOCATED(atom->extra_border, expected.has_extra_border);
|
|
ASSERT_ARRAY_ALLOCATED(atom->extra, expected.has_extra);
|
|
ASSERT_ARRAY_ALLOCATED(atom->sametag, expected.has_sametag);
|
|
|
|
ASSERT_EQ(atom->map_style, expected.map_style);
|
|
ASSERT_EQ(atom->map_user, expected.map_user);
|
|
ASSERT_EQ(atom->map_tag_max, expected.map_tag_max);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, atomic_is_default)
|
|
{
|
|
AtomState expected;
|
|
expected.atom_style = "atomic";
|
|
expected.molecular = Atom::ATOMIC;
|
|
expected.tag_enable = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, atomic_after_charge)
|
|
{
|
|
AtomState expected;
|
|
expected.atom_style = "atomic";
|
|
expected.molecular = Atom::ATOMIC;
|
|
expected.tag_enable = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style charge");
|
|
command("atom_style atomic");
|
|
END_HIDE_OUTPUT();
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, atomic)
|
|
{
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_modify map hash");
|
|
command("create_box 2 box");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("mass 1 4.0");
|
|
command("mass 2 2.4");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);
|
|
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_HASH);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 4);
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("atom_style atomic");
|
|
command("pair_style zero 4.0");
|
|
command("atom_modify map array");
|
|
command("units real");
|
|
command("read_data test_atom_styles.data");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
|
|
EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
|
|
EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 4);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("atom_modify map hash");
|
|
command("read_restart test_atom_styles.restart");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 2);
|
|
ASSERT_EQ(lmp->atom->nlocal, 2);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
|
|
x = lmp->atom->x;
|
|
v = lmp->atom->v;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
|
|
EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
|
|
EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);
|
|
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_HASH);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 3);
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 2);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("comm_style tiled");
|
|
command("change_box all triclinic");
|
|
command("replicate 2 2 2");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 16);
|
|
x = lmp->atom->x;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 6.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(7)][0], 6.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(7)][1], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(7)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(8)][0], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(8)][1], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(8)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(9)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(9)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(9)][2], 8.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][2], 7.9, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(11)][0], 6.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(11)][2], 8.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(12)][0], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(12)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(12)][2], 7.9, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(13)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(13)][1], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(13)][2], 8.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(14)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(14)][1], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(14)][2], 7.9, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(15)][0], 6.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(15)][1], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(15)][2], 8.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(16)][0], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(16)][1], 10.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(16)][2], 7.9, EPSILON);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, no_tags)
|
|
{
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_modify id no");
|
|
command("create_box 2 box");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("mass 1 4.0");
|
|
command("mass 2 2.4");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 0);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
ASSERT_EQ(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);
|
|
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_NONE);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, -1);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("atom_style atomic");
|
|
command("pair_style zero 4.0");
|
|
command("atom_modify id no");
|
|
command("units real");
|
|
command("read_data test_atom_styles.data");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 0);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
|
|
ASSERT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
|
|
ASSERT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);
|
|
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_NONE);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, -1);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("read_restart test_atom_styles.restart");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 0);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
|
|
ASSERT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
|
|
ASSERT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);
|
|
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_NONE);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, -1);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("comm_style tiled");
|
|
command("change_box all triclinic");
|
|
command("replicate 2 2 2");
|
|
END_HIDE_OUTPUT();
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 32);
|
|
ASSERT_EQ(lmp->atom->nlocal, 32);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 0);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, -1);
|
|
|
|
TEST_FAILURE(".*ERROR: Cannot use reset_atoms id unless atoms have IDs.*",
|
|
command("reset_atoms id"););
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, charge)
|
|
{
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style charge");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "charge";
|
|
expected.molecular = Atom::ATOMIC;
|
|
expected.tag_enable = 1;
|
|
expected.has_type = true;
|
|
expected.has_image = true;
|
|
expected.has_mask = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
expected.q_flag = 1;
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 2 box");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("mass 1 4.0");
|
|
command("mass 2 2.4");
|
|
command("set atom 1 charge -0.5");
|
|
command("set atom 2 charge 0.5");
|
|
command("set atom 3 charge -1.0");
|
|
command("set atom 4 charge 1.0");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("atom_style charge");
|
|
command("pair_style zero 4.0");
|
|
command("units real");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
ASSERT_EQ(lmp->atom->q_flag, 1);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 4);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *q = lmp->atom->q;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON);
|
|
|
|
EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
|
|
EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
command("read_restart test_atom_styles.restart");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 2);
|
|
ASSERT_EQ(lmp->atom->nlocal, 2);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 3);
|
|
|
|
x = lmp->atom->x;
|
|
v = lmp->atom->v;
|
|
q = lmp->atom->q;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON);
|
|
|
|
EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
|
|
EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
command("change_box all triclinic");
|
|
command("replicate 2 2 2 bbox");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 16);
|
|
q = lmp->atom->q;
|
|
EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(2)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(3)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(4)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(5)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(6)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(7)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(8)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(9)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(10)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(11)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(12)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(13)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(14)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(15)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(16)], -1.0, EPSILON);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, sphere)
|
|
{
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style sphere");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "sphere";
|
|
expected.molecular = Atom::ATOMIC;
|
|
expected.tag_enable = 1;
|
|
expected.rmass_flag = 1;
|
|
expected.radius_flag = 1;
|
|
expected.omega_flag = 1;
|
|
expected.torque_flag = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 2 box");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("set atom 1 mass 4.0");
|
|
command("set atom 2 mass 4.0");
|
|
command("set atom 3 mass 2.4");
|
|
command("set atom 4 mass 2.4");
|
|
command("set atom 1 omega -0.5 0.1 0.1");
|
|
command("set atom 2 omega 0.5 -0.1 -0.1");
|
|
command("set atom 3 omega -1.0 0.0 0.0");
|
|
command("set atom 4 omega 0.0 1.0 0.0");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
|
|
ASSERT_EQ(lmp->atom->mass, nullptr);
|
|
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("atom_style sphere");
|
|
command("pair_style zero 4.0");
|
|
command("units real");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
ASSERT_EQ(lmp->atom->radius_flag, 1);
|
|
ASSERT_EQ(lmp->atom->omega_flag, 1);
|
|
ASSERT_EQ(lmp->atom->rmass_flag, 1);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 4);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *rmass = lmp->atom->rmass;
|
|
auto *omega = lmp->atom->omega;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4.0, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(1)][0], -0.5, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(1)][1], 0.1, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(2)][0], 0.5, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(2)][1], -0.1, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(3)][0], -1.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(4)][1], 1.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(4)][2], 0.0, EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
command("read_restart test_atom_styles.restart");
|
|
command("replicate 1 1 2");
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 4);
|
|
|
|
rmass = lmp->atom->rmass;
|
|
omega = lmp->atom->omega;
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 4.0, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(1)][0], -0.5, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(1)][1], 0.1, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(2)][0], -1.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(3)][0], -0.5, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(3)][1], 0.1, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(3)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(4)][0], -1.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(omega[GETIDX(4)][2], 0.0, EPSILON);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, ellipsoid)
|
|
{
|
|
if (!Info::has_package("ASPHERE")) GTEST_SKIP();
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style ellipsoid");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "ellipsoid";
|
|
expected.molecular = Atom::ATOMIC;
|
|
expected.tag_enable = 1;
|
|
expected.ellipsoid_flag = 1;
|
|
expected.rmass_flag = 1;
|
|
expected.angmom_flag = 1;
|
|
expected.torque_flag = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 3 box");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("create_atoms 3 single 2.0 2.0 -2.1");
|
|
command("create_atoms 3 single 2.0 -2.0 2.1");
|
|
command("set type 1 mass 4.0");
|
|
command("set type 2 mass 2.4");
|
|
command("set type 3 mass 4.4");
|
|
command("set type 1 shape 1.0 1.0 1.0");
|
|
command("set type 2 shape 3.0 0.8 1.1");
|
|
command("set atom 1 quat 1.0 0.0 0.0 0.0");
|
|
command("set atom 2 quat 0.0 1.0 0.0 90.0");
|
|
command("set atom 3 quat 1.0 0.0 1.0 30.0");
|
|
command("set atom 4 quat 1.0 1.0 1.0 60.0");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->rmass, nullptr);
|
|
ASSERT_NE(lmp->atom->ellipsoid, nullptr);
|
|
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("atom_style ellipsoid");
|
|
command("pair_style zero 4.0");
|
|
command("units real");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->ellipsoid_flag, 1);
|
|
ASSERT_NE(lmp->atom->ellipsoid, nullptr);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 6);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *type = lmp->atom->type;
|
|
auto *ellipsoid = lmp->atom->ellipsoid;
|
|
auto *rmass = lmp->atom->rmass;
|
|
auto *avec = dynamic_cast<AtomVecEllipsoid *>(lmp->atom->avec);
|
|
auto *bonus = avec->bonus;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(1)], 0);
|
|
ASSERT_EQ(ellipsoid[GETIDX(2)], 1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(3)], 2);
|
|
ASSERT_EQ(ellipsoid[GETIDX(4)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(5)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("read_restart test_atom_styles.restart");
|
|
command("comm_style tiled");
|
|
command("replicate 1 1 2 bbox");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 8);
|
|
ASSERT_EQ(lmp->atom->nlocal, 8);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 4);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
type = lmp->atom->type;
|
|
ellipsoid = lmp->atom->ellipsoid;
|
|
rmass = lmp->atom->rmass;
|
|
avec = dynamic_cast<AtomVecEllipsoid *>(lmp->atom->avec);
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(9)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(1)], 0);
|
|
ASSERT_EQ(ellipsoid[GETIDX(3)], 1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(5)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(7)], 2);
|
|
ASSERT_EQ(ellipsoid[GETIDX(9)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(11)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(12)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 4);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 8);
|
|
|
|
ellipsoid = lmp->atom->ellipsoid;
|
|
rmass = lmp->atom->rmass;
|
|
avec = dynamic_cast<AtomVecEllipsoid *>(lmp->atom->avec);
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 3);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 3);
|
|
ASSERT_EQ(type[GETIDX(5)], 1);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 2);
|
|
ASSERT_EQ(type[GETIDX(8)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(1)], 0);
|
|
ASSERT_EQ(ellipsoid[GETIDX(2)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(3)], 1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(4)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(5)], 2);
|
|
ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(7)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(8)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(7)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(8)], 4.4, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, line)
|
|
{
|
|
if (!Info::has_package("ASPHERE")) GTEST_SKIP();
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("dimension 2");
|
|
command("atom_style line");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "line";
|
|
expected.molecular = Atom::ATOMIC;
|
|
expected.tag_enable = 1;
|
|
expected.molecule_flag = 1;
|
|
expected.line_flag = 1;
|
|
expected.rmass_flag = 1;
|
|
expected.radius_flag = 1;
|
|
expected.omega_flag = 1;
|
|
expected.torque_flag = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 3 box");
|
|
command("create_atoms 1 single -2.0 2.0 0.0");
|
|
command("create_atoms 1 single -2.0 -2.0 0.0");
|
|
command("create_atoms 2 single 2.0 2.0 0.0");
|
|
command("create_atoms 2 single 2.0 -2.0 0.0");
|
|
command("create_atoms 3 single 3.0 0.0 0.0");
|
|
command("create_atoms 3 single 0.0 -3.0 0.0");
|
|
command("set type 1 mass 4.0");
|
|
command("set type 2 mass 2.4");
|
|
command("set type 3 mass 4.4");
|
|
command("set type 1 length 2.0");
|
|
command("set type 2 length 3.0");
|
|
command("set atom 1 theta 0.0");
|
|
command("set atom 2 theta 90.0");
|
|
command("set atom 3 theta 30.0");
|
|
command("set atom 4 theta 60.0");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlines, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
|
|
ASSERT_EQ(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->rmass, nullptr);
|
|
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("dimension 2");
|
|
command("atom_style line");
|
|
command("pair_style zero 4.0");
|
|
command("units real");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nlines, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->line_flag, 1);
|
|
ASSERT_NE(lmp->atom->line, nullptr);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 6);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *type = lmp->atom->type;
|
|
auto *line = lmp->atom->line;
|
|
auto *rmass = lmp->atom->rmass;
|
|
auto *avec = dynamic_cast<AtomVecLine *>(lmp->atom->avec);
|
|
auto *bonus = avec->bonus;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], 3.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], -3.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(line[GETIDX(1)], 0);
|
|
ASSERT_EQ(line[GETIDX(2)], 1);
|
|
ASSERT_EQ(line[GETIDX(3)], 2);
|
|
ASSERT_EQ(line[GETIDX(4)], 3);
|
|
ASSERT_EQ(line[GETIDX(5)], -1);
|
|
ASSERT_EQ(line[GETIDX(6)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].length, 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].theta, 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].length, 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].theta, MathConst::MY_PI * 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].length, 3.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].theta, MathConst::MY_PI / 6.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].length, 3.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 3.0, EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("read_restart test_atom_styles.restart");
|
|
command("comm_style tiled");
|
|
command("change_box all triclinic");
|
|
command("replicate 1 2 1 bbox");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 8);
|
|
ASSERT_EQ(lmp->atom->nlocal, 8);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_EQ(lmp->atom->nlines, 4);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
type = lmp->atom->type;
|
|
line = lmp->atom->line;
|
|
rmass = lmp->atom->rmass;
|
|
avec = dynamic_cast<AtomVecLine *>(lmp->atom->avec);
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(9)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 3);
|
|
ASSERT_EQ(line[GETIDX(1)], 0);
|
|
ASSERT_EQ(line[GETIDX(3)], 1);
|
|
ASSERT_EQ(line[GETIDX(5)], -1);
|
|
ASSERT_EQ(line[GETIDX(6)], -1);
|
|
ASSERT_EQ(line[GETIDX(7)], 2);
|
|
ASSERT_EQ(line[GETIDX(9)], 3);
|
|
ASSERT_EQ(line[GETIDX(11)], -1);
|
|
ASSERT_EQ(line[GETIDX(12)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].length, 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].theta, 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].length, 3.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].length, 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].theta, 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].length, 3.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->nlines, 4);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 8);
|
|
|
|
line = lmp->atom->line;
|
|
rmass = lmp->atom->rmass;
|
|
avec = dynamic_cast<AtomVecLine *>(lmp->atom->avec);
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 3);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 3);
|
|
ASSERT_EQ(type[GETIDX(5)], 1);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 2);
|
|
ASSERT_EQ(type[GETIDX(8)], 3);
|
|
ASSERT_EQ(line[GETIDX(1)], 0);
|
|
ASSERT_EQ(line[GETIDX(2)], -1);
|
|
ASSERT_EQ(line[GETIDX(3)], 1);
|
|
ASSERT_EQ(line[GETIDX(4)], -1);
|
|
ASSERT_EQ(line[GETIDX(5)], 2);
|
|
ASSERT_EQ(line[GETIDX(6)], -1);
|
|
ASSERT_EQ(line[GETIDX(7)], 3);
|
|
ASSERT_EQ(line[GETIDX(8)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(7)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(8)], 4.4, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].length, 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].theta, 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].length, 3.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].length, 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].theta, 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].length, 3.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, EPSILON);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, tri)
|
|
{
|
|
if (!Info::has_package("ASPHERE")) GTEST_SKIP();
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style tri");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "tri";
|
|
expected.molecular = Atom::ATOMIC;
|
|
expected.tag_enable = 1;
|
|
expected.molecule_flag = 1;
|
|
expected.tri_flag = 1;
|
|
expected.rmass_flag = 1;
|
|
expected.radius_flag = 1;
|
|
expected.omega_flag = 1;
|
|
expected.angmom_flag = 1;
|
|
expected.torque_flag = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 3 box");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("create_atoms 3 single 2.0 2.0 -2.1");
|
|
command("create_atoms 3 single 2.0 -2.0 2.1");
|
|
command("set type 1 mass 4.0");
|
|
command("set type 2 mass 2.4");
|
|
command("set type 3 mass 4.4");
|
|
command("set type 1 tri 1.0");
|
|
command("set type 2 tri 1.5");
|
|
command("set atom 1 quat 1.0 0.0 0.0 0.0");
|
|
command("set atom 2 quat 0.0 1.0 0.0 90.0");
|
|
command("set atom 3 quat 1.0 0.0 1.0 30.0");
|
|
command("set atom 4 quat 1.0 1.0 1.0 60.0");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->ntris, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->rmass, nullptr);
|
|
ASSERT_NE(lmp->atom->tri, nullptr);
|
|
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("atom_style tri");
|
|
command("pair_style zero 4.0");
|
|
command("units real");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->ntris, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->tri_flag, 1);
|
|
ASSERT_NE(lmp->atom->tri, nullptr);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 6);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *type = lmp->atom->type;
|
|
auto *tri = lmp->atom->tri;
|
|
auto *rmass = lmp->atom->rmass;
|
|
auto *radius = lmp->atom->radius;
|
|
auto *avec = dynamic_cast<AtomVecTri *>(lmp->atom->avec);
|
|
auto *bonus = avec->bonus;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(tri[GETIDX(1)], 0);
|
|
ASSERT_EQ(tri[GETIDX(2)], 1);
|
|
ASSERT_EQ(tri[GETIDX(3)], 2);
|
|
ASSERT_EQ(tri[GETIDX(4)], 3);
|
|
ASSERT_EQ(tri[GETIDX(5)], -1);
|
|
ASSERT_EQ(tri[GETIDX(6)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(1)], 0.5773502691896258, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(2)], 0.5773502691896258, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(3)], 0.8660254037844390, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(4)], 0.8660254037844390, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].inertia[0], 14.017974903242481, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[1], 13.94589575227541, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[2], 0.072258416330334363, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[0], 13.982119044342252, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[1], 13.945895752275419, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[2], 0.10811427523057447, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[0], 19.15175691481879, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[1], 18.948744087979005, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[2], 0.23541253382609079, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[0], 19.018309360029388, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[1], 18.948744087979012, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[2], 0.36886008861549813, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 0.66466395261228639, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], -0.26579965871355399, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], -0.64169714094040209, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], -0.27531282359251713, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], 0.63718542087921404, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.66984067651944412, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], -0.26272786480888066, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], -0.27619246288035992, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 0.70865471105868871, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.40297854431552654, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], -0.56684324752832238, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.11876668744732566, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], 0.55997606330452898, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], 0.69182747953492685, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], 0.072026021657128514, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], 0.45012642589672475, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c1[0], -0.0052525338293288905, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c1[1], -0.55767753582520529, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c1[2], 0.14933690186163631, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c1[0], 0.18561232929671426, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c1[1], 0.51379191773154387, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c1[2], 0.18681344121910506, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c1[0], -0.22123552085772166, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c1[1], -0.28372571379613187, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c1[2], 0.78775285695558617, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c1[0], -0.69845793336676587, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c1[1], 0.18083523090249506, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c1[2], 0.47901475403318056, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c2[0], 0.019602723119529659, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c2[1], 0.14942924536134222, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c2[2], -0.55733290519255385, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c2[0], 0.2208094914375279, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c2[1], -0.4849604211463005, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c2[2], 0.22223836695322477, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c2[0], 0.17705460333259249, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c2[1], -0.56674478453558153, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c2[2], -0.6304379562181005, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c2[0], 0.22007613459534958, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c2[1], -0.82388470022624394, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c2[2], -0.15093208974463557, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c3[0], -0.014350189290200811, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c3[1], 0.40824829046386302, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c3[2], 0.40799600333091751, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c3[0], -0.40642182073424188, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c3[1], -0.028831496585242929, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c3[2], -0.40905180817232945, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c3[0], 0.044180917525129149, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c3[1], 0.85047049833171351, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c3[2], -0.15731490073748589, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c3[0], 0.47838179877141634, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c3[1], 0.64304946932374796, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c3[2], -0.32808266428854477, EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("read_restart test_atom_styles.restart");
|
|
command("change_box all triclinic");
|
|
command("replicate 1 1 2");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 8);
|
|
ASSERT_EQ(lmp->atom->nlocal, 8);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_EQ(lmp->atom->ntris, 4);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
type = lmp->atom->type;
|
|
tri = lmp->atom->tri;
|
|
rmass = lmp->atom->rmass;
|
|
radius = lmp->atom->radius;
|
|
avec = dynamic_cast<AtomVecTri *>(lmp->atom->avec);
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(9)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 3);
|
|
ASSERT_EQ(tri[GETIDX(1)], 0);
|
|
ASSERT_EQ(tri[GETIDX(3)], 1);
|
|
ASSERT_EQ(tri[GETIDX(5)], -1);
|
|
ASSERT_EQ(tri[GETIDX(6)], -1);
|
|
ASSERT_EQ(tri[GETIDX(7)], 2);
|
|
ASSERT_EQ(tri[GETIDX(9)], 3);
|
|
ASSERT_EQ(tri[GETIDX(11)], -1);
|
|
ASSERT_EQ(tri[GETIDX(12)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(1)], 0.5773502691896258, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(3)], 0.8660254037844390, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(7)], 0.5773502691896258, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(9)], 0.8660254037844390, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(11)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(12)], 0.5, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].inertia[0], 14.017974903242481, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[1], 13.94589575227541, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[2], 0.072258416330334363, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[0], 19.15175691481879, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[1], 18.948744087979005, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[2], 0.23541253382609079, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[0], 14.017974903242481, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[1], 13.94589575227541, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[2], 0.072258416330334363, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[0], 19.15175691481879, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[1], 18.948744087979005, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[2], 0.23541253382609079, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 0.66466395261228639, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], -0.26579965871355399, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], -0.64169714094040209, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], -0.27531282359251713, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], 0.70865471105868871, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.40297854431552654, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], -0.56684324752832238, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.11876668744732566, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 0.66466395261228639, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], -0.26579965871355399, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], -0.64169714094040209, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], -0.27531282359251713, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], 0.70865471105868871, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], 0.40297854431552654, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], -0.56684324752832238, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], 0.11876668744732566, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c1[0], -0.0052525338293288879, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c1[1], -0.55767753582520529, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c1[2], 0.14933690186163626, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c1[0], -0.22123552085772158, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c1[1], -0.28372571379613187, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c1[2], 0.78775285695558628, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c1[0], -0.0052525338293288905, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c1[1], -0.55767753582520529, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c1[2], 0.14933690186163631, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c1[0], -0.22123552085772166, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c1[1], -0.28372571379613187, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c1[2], 0.78775285695558617, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c2[0], 0.019602723119529659, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c2[1], 0.14942924536134222, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c2[2], -0.55733290519255385, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c2[0], 0.17705460333259249, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c2[1], -0.56674478453558153, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c2[2], -0.6304379562181005, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c2[0], 0.019602723119529659, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c2[1], 0.14942924536134222, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c2[2], -0.55733290519255385, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c2[0], 0.17705460333259249, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c2[1], -0.56674478453558153, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c2[2], -0.6304379562181005, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c3[0], -0.014350189290200811, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c3[1], 0.40824829046386302, EPSILON);
|
|
EXPECT_NEAR(bonus[0].c3[2], 0.40799600333091751, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c3[0], 0.044180917525129149, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c3[1], 0.85047049833171351, EPSILON);
|
|
EXPECT_NEAR(bonus[1].c3[2], -0.15731490073748589, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c3[0], -0.014350189290200811, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c3[1], 0.40824829046386302, EPSILON);
|
|
EXPECT_NEAR(bonus[2].c3[2], 0.40799600333091751, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c3[0], 0.044180917525129149, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c3[1], 0.85047049833171351, EPSILON);
|
|
EXPECT_NEAR(bonus[3].c3[2], -0.15731490073748589, EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->ntris, 4);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 8);
|
|
|
|
tri = lmp->atom->tri;
|
|
rmass = lmp->atom->rmass;
|
|
avec = dynamic_cast<AtomVecTri *>(lmp->atom->avec);
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 3);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 3);
|
|
ASSERT_EQ(type[GETIDX(5)], 1);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 2);
|
|
ASSERT_EQ(type[GETIDX(8)], 3);
|
|
ASSERT_EQ(tri[GETIDX(1)], 0);
|
|
ASSERT_EQ(tri[GETIDX(2)], -1);
|
|
ASSERT_EQ(tri[GETIDX(3)], 1);
|
|
ASSERT_EQ(tri[GETIDX(4)], -1);
|
|
ASSERT_EQ(tri[GETIDX(5)], 2);
|
|
ASSERT_EQ(tri[GETIDX(6)], -1);
|
|
ASSERT_EQ(tri[GETIDX(7)], 3);
|
|
ASSERT_EQ(tri[GETIDX(8)], -1);
|
|
EXPECT_NEAR(bonus[0].inertia[0], 14.017974903242481, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[1], 13.94589575227541, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[2], 0.072258416330334363, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[0], 19.15175691481879, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[1], 18.948744087979005, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[2], 0.23541253382609079, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[0], 14.017974903242481, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[1], 13.94589575227541, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[2], 0.072258416330334363, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[0], 19.15175691481879, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[1], 18.948744087979005, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[2], 0.23541253382609079, EPSILON);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, body_nparticle)
|
|
{
|
|
if (!Info::has_package("BODY")) GTEST_SKIP();
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style body nparticle 2 4");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "body";
|
|
expected.molecular = Atom::ATOMIC;
|
|
expected.tag_enable = 1;
|
|
expected.body_flag = 1;
|
|
expected.rmass_flag = 1;
|
|
expected.radius_flag = 1;
|
|
expected.angmom_flag = 1;
|
|
expected.torque_flag = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
auto *avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_NE(avec->bptr, nullptr);
|
|
ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
|
|
|
|
const char data_file[] = "\n4 atoms\n"
|
|
"4 bodies\n"
|
|
"3 atom types\n\n"
|
|
"-4.0 4.0 xlo xhi\n"
|
|
"-4.0 4.0 ylo yhi\n"
|
|
"-4.0 4.0 zlo zhi\n\n"
|
|
"Atoms # body\n\n"
|
|
"1 1 1 4.0 -2.0 2.0 0.1\n"
|
|
"2 1 1 4.0 -2.0 -2.0 -0.1\n"
|
|
"3 2 1 2.4 2.0 2.0 -0.1\n"
|
|
"4 2 1 2.4 2.0 -2.0 0.1\n\n"
|
|
"Bodies\n\n"
|
|
"1 1 12\n"
|
|
"2\n"
|
|
"2.0 2.0 0.0 0.0 0.0 0.0\n"
|
|
"-1.0 0.0 0.0\n"
|
|
"1.0 0.0 0.0\n"
|
|
"2 1 15\n"
|
|
"3\n"
|
|
"0.5 4.0 4.5 0.0 0.0 0.0\n"
|
|
"1.0 -0.5 0.0\n"
|
|
"1.0 0.5 0.0\n"
|
|
"-1.0 0.0 0.0\n"
|
|
"3 1 18\n"
|
|
"4\n"
|
|
"1.67188 1.46875 0.796875 0 0 0.546875\n"
|
|
"0.0 0.0 1.0\n"
|
|
"0.75 0.0 -0.25\n"
|
|
"0.5 0.5 -0.25\n"
|
|
"0.5 -0.5 -0.25\n"
|
|
"4 1 12\n"
|
|
"2\n"
|
|
"12.0 0.0 12.0 0.0 0.0 0.0\n"
|
|
"0.0 1.0 0.0\n"
|
|
"0.0 -3.0 0.0\n";
|
|
FILE *fp = fopen("input_atom_styles.data", "w");
|
|
fputs(data_file, fp);
|
|
fclose(fp);
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_modify map array");
|
|
command("read_data input_atom_styles.data");
|
|
command("create_atoms 3 single 2.0 2.0 -2.1");
|
|
command("create_atoms 3 single 2.0 -2.0 2.1");
|
|
command("set type 3 mass 4.4");
|
|
command("set atom 1 quat 1.0 0.0 0.0 0.0");
|
|
command("set atom 2 quat 0.0 1.0 0.0 90.0");
|
|
command("set atom 3 quat 1.0 0.0 1.0 30.0");
|
|
command("set atom 4 quat 1.0 1.0 1.0 60.0");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nbodies, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->rmass, nullptr);
|
|
ASSERT_NE(lmp->atom->body, nullptr);
|
|
ASSERT_NE(lmp->atom->angmom, nullptr);
|
|
ASSERT_NE(lmp->atom->torque, nullptr);
|
|
ASSERT_NE(lmp->atom->radius, nullptr);
|
|
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *type = lmp->atom->type;
|
|
auto *body = lmp->atom->body;
|
|
auto *rmass = lmp->atom->rmass;
|
|
auto *radius = lmp->atom->radius;
|
|
auto *angmom = lmp->atom->angmom;
|
|
auto *bonus = avec->bonus;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
EXPECT_NEAR(angmom[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(4)][2], 0.0, EPSILON);
|
|
|
|
ASSERT_EQ(body[GETIDX(1)], 0);
|
|
ASSERT_EQ(body[GETIDX(2)], 1);
|
|
ASSERT_EQ(body[GETIDX(3)], 2);
|
|
ASSERT_EQ(body[GETIDX(4)], 3);
|
|
ASSERT_EQ(body[GETIDX(5)], -1);
|
|
ASSERT_EQ(body[GETIDX(6)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(1)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(2)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(3)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(4)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].inertia[0], 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[1], 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[0], 4.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[1], 4.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[0], 1.7746273249544022, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[1], 1.67188, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[2], 0.49099767504559777, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[0], 12.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[1], 12.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON);
|
|
ASSERT_EQ(bonus[0].ilocal, 0);
|
|
ASSERT_EQ(bonus[1].ilocal, 1);
|
|
ASSERT_EQ(bonus[2].ilocal, 2);
|
|
ASSERT_EQ(bonus[3].ilocal, 3);
|
|
ASSERT_EQ(bonus[0].ninteger, 1);
|
|
ASSERT_EQ(bonus[1].ninteger, 1);
|
|
ASSERT_EQ(bonus[2].ninteger, 1);
|
|
ASSERT_EQ(bonus[3].ninteger, 1);
|
|
ASSERT_EQ(bonus[0].ndouble, 6);
|
|
ASSERT_EQ(bonus[1].ndouble, 9);
|
|
ASSERT_EQ(bonus[2].ndouble, 12);
|
|
ASSERT_EQ(bonus[3].ndouble, 6);
|
|
ASSERT_NE(bonus[0].ivalue, nullptr);
|
|
ASSERT_NE(bonus[1].ivalue, nullptr);
|
|
ASSERT_NE(bonus[2].ivalue, nullptr);
|
|
ASSERT_NE(bonus[3].ivalue, nullptr);
|
|
ASSERT_EQ(bonus[0].ivalue[0], 2);
|
|
ASSERT_EQ(bonus[1].ivalue[0], 3);
|
|
ASSERT_EQ(bonus[2].ivalue[0], 4);
|
|
ASSERT_EQ(bonus[3].ivalue[0], 2);
|
|
ASSERT_NE(bonus[0].dvalue, nullptr);
|
|
ASSERT_NE(bonus[1].dvalue, nullptr);
|
|
ASSERT_NE(bonus[2].dvalue, nullptr);
|
|
ASSERT_NE(bonus[3].dvalue, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("atom_style body nparticle 2 4");
|
|
command("pair_style zero 4.0");
|
|
command("units real");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nbodies, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->body_flag, 1);
|
|
ASSERT_NE(lmp->atom->body, nullptr);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 6);
|
|
|
|
ASSERT_EQ(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->rmass, nullptr);
|
|
ASSERT_NE(lmp->atom->body, nullptr);
|
|
ASSERT_NE(lmp->atom->angmom, nullptr);
|
|
ASSERT_NE(lmp->atom->torque, nullptr);
|
|
ASSERT_NE(lmp->atom->radius, nullptr);
|
|
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
|
|
|
|
x = lmp->atom->x;
|
|
v = lmp->atom->v;
|
|
type = lmp->atom->type;
|
|
body = lmp->atom->body;
|
|
rmass = lmp->atom->rmass;
|
|
radius = lmp->atom->radius;
|
|
angmom = lmp->atom->angmom;
|
|
avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
|
|
bonus = avec->bonus;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
EXPECT_NEAR(angmom[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(angmom[GETIDX(4)][2], 0.0, EPSILON);
|
|
|
|
ASSERT_EQ(body[GETIDX(1)], 0);
|
|
ASSERT_EQ(body[GETIDX(2)], 1);
|
|
ASSERT_EQ(body[GETIDX(3)], 2);
|
|
ASSERT_EQ(body[GETIDX(4)], 3);
|
|
ASSERT_EQ(body[GETIDX(5)], -1);
|
|
ASSERT_EQ(body[GETIDX(6)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(1)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(2)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(3)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(4)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].inertia[0], 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[1], 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[0], 4.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[1], 4.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[0], 1.7746273249544022, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[1], 1.67188, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[2], 0.49099767504559777, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[0], 12.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[1], 12.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], -sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573148, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], 0.62499650256800654, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], 0.47323774316465234, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], 0.33072552332373728, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], 0.52540083597613996, EPSILON);
|
|
ASSERT_EQ(bonus[0].ilocal, 0);
|
|
ASSERT_EQ(bonus[1].ilocal, 1);
|
|
ASSERT_EQ(bonus[2].ilocal, 2);
|
|
ASSERT_EQ(bonus[3].ilocal, 3);
|
|
ASSERT_EQ(bonus[0].ninteger, 1);
|
|
ASSERT_EQ(bonus[1].ninteger, 1);
|
|
ASSERT_EQ(bonus[2].ninteger, 1);
|
|
ASSERT_EQ(bonus[3].ninteger, 1);
|
|
ASSERT_EQ(bonus[0].ndouble, 6);
|
|
ASSERT_EQ(bonus[1].ndouble, 9);
|
|
ASSERT_EQ(bonus[2].ndouble, 12);
|
|
ASSERT_EQ(bonus[3].ndouble, 6);
|
|
ASSERT_NE(bonus[0].ivalue, nullptr);
|
|
ASSERT_NE(bonus[0].ivalue, nullptr);
|
|
ASSERT_NE(bonus[1].ivalue, nullptr);
|
|
ASSERT_NE(bonus[2].ivalue, nullptr);
|
|
ASSERT_NE(bonus[3].ivalue, nullptr);
|
|
ASSERT_EQ(bonus[0].ivalue[0], 2);
|
|
ASSERT_EQ(bonus[1].ivalue[0], 3);
|
|
ASSERT_EQ(bonus[2].ivalue[0], 4);
|
|
ASSERT_EQ(bonus[3].ivalue[0], 2);
|
|
ASSERT_NE(bonus[0].dvalue, nullptr);
|
|
ASSERT_NE(bonus[1].dvalue, nullptr);
|
|
ASSERT_NE(bonus[2].dvalue, nullptr);
|
|
ASSERT_NE(bonus[3].dvalue, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("read_restart test_atom_styles.restart");
|
|
command("comm_style tiled");
|
|
command("replicate 1 1 2");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
|
|
avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
|
|
ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 8);
|
|
ASSERT_EQ(lmp->atom->nlocal, 8);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_EQ(lmp->atom->nbodies, 4);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
type = lmp->atom->type;
|
|
rmass = lmp->atom->rmass;
|
|
radius = lmp->atom->radius;
|
|
body = lmp->atom->body;
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(9)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 3);
|
|
ASSERT_EQ(body[GETIDX(1)], 0);
|
|
ASSERT_EQ(body[GETIDX(3)], 1);
|
|
ASSERT_EQ(body[GETIDX(5)], -1);
|
|
ASSERT_EQ(body[GETIDX(6)], -1);
|
|
ASSERT_EQ(body[GETIDX(7)], 2);
|
|
ASSERT_EQ(body[GETIDX(9)], 3);
|
|
ASSERT_EQ(body[GETIDX(11)], -1);
|
|
ASSERT_EQ(body[GETIDX(12)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(1)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(3)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(7)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(9)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(11)], 0.5, EPSILON);
|
|
EXPECT_NEAR(radius[GETIDX(12)], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[0], 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[1], 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].inertia[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[0], 1.7746273249544022, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[1], 1.67188, EPSILON);
|
|
EXPECT_NEAR(bonus[1].inertia[2], 0.49099767504559777, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[0], 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[1], 2.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].inertia[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[0], 1.7746273249544022, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[1], 1.67188, EPSILON);
|
|
EXPECT_NEAR(bonus[3].inertia[2], 0.49099767504559777, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573148, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573148, EPSILON);
|
|
ASSERT_EQ(bonus[0].ilocal, 0);
|
|
ASSERT_EQ(bonus[1].ilocal, 2);
|
|
ASSERT_EQ(bonus[2].ilocal, 4);
|
|
ASSERT_EQ(bonus[3].ilocal, 6);
|
|
ASSERT_EQ(bonus[0].ninteger, 1);
|
|
ASSERT_EQ(bonus[1].ninteger, 1);
|
|
ASSERT_EQ(bonus[2].ninteger, 1);
|
|
ASSERT_EQ(bonus[3].ninteger, 1);
|
|
ASSERT_EQ(bonus[0].ndouble, 6);
|
|
ASSERT_EQ(bonus[1].ndouble, 12);
|
|
ASSERT_EQ(bonus[2].ndouble, 6);
|
|
ASSERT_EQ(bonus[3].ndouble, 12);
|
|
ASSERT_NE(bonus[0].ivalue, nullptr);
|
|
ASSERT_NE(bonus[0].ivalue, nullptr);
|
|
ASSERT_NE(bonus[1].ivalue, nullptr);
|
|
ASSERT_NE(bonus[2].ivalue, nullptr);
|
|
ASSERT_NE(bonus[3].ivalue, nullptr);
|
|
ASSERT_EQ(bonus[0].ivalue[0], 2);
|
|
ASSERT_EQ(bonus[1].ivalue[0], 4);
|
|
ASSERT_EQ(bonus[2].ivalue[0], 2);
|
|
ASSERT_EQ(bonus[3].ivalue[0], 4);
|
|
ASSERT_NE(bonus[0].dvalue, nullptr);
|
|
ASSERT_NE(bonus[1].dvalue, nullptr);
|
|
ASSERT_NE(bonus[2].dvalue, nullptr);
|
|
ASSERT_NE(bonus[3].dvalue, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->nbodies, 4);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 8);
|
|
|
|
body = lmp->atom->body;
|
|
rmass = lmp->atom->rmass;
|
|
radius = lmp->atom->radius;
|
|
avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 3);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 3);
|
|
ASSERT_EQ(type[GETIDX(5)], 1);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 2);
|
|
ASSERT_EQ(type[GETIDX(8)], 3);
|
|
ASSERT_EQ(body[GETIDX(1)], 0);
|
|
ASSERT_EQ(body[GETIDX(2)], -1);
|
|
ASSERT_EQ(body[GETIDX(3)], 1);
|
|
ASSERT_EQ(body[GETIDX(4)], -1);
|
|
ASSERT_EQ(body[GETIDX(5)], 2);
|
|
ASSERT_EQ(body[GETIDX(6)], -1);
|
|
ASSERT_EQ(body[GETIDX(7)], 3);
|
|
ASSERT_EQ(body[GETIDX(8)], -1);
|
|
ASSERT_EQ(bonus[0].ilocal, 0);
|
|
ASSERT_EQ(bonus[1].ilocal, 2);
|
|
ASSERT_EQ(bonus[2].ilocal, 4);
|
|
ASSERT_EQ(bonus[3].ilocal, 6);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, template)
|
|
{
|
|
if (!Info::has_package("MOLECULE")) GTEST_SKIP();
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
|
|
command("atom_style template twomols");
|
|
command("newton on");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "template";
|
|
expected.molecular = Atom::TEMPLATE;
|
|
expected.nbondtypes = 2;
|
|
expected.nangletypes = 2;
|
|
expected.tag_enable = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
expected.molecule_flag = 1;
|
|
expected.molindex_flag = 1;
|
|
expected.molatom_flag = 1;
|
|
expected.nmolecule = 2;
|
|
expected.map_style = 3;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 4 box bond/types 2 angle/types 2 ");
|
|
command("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234");
|
|
command("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346");
|
|
command("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354");
|
|
command("create_atoms 3 single 2.0 -2.0 0.1");
|
|
command("create_atoms 3 single 2.0 2.0 -2.1");
|
|
command("create_atoms 4 single 2.0 -2.0 2.1");
|
|
command("mass 1 16.0");
|
|
command("mass 2 1.0");
|
|
command("mass 3 12.0");
|
|
command("mass 4 16.0");
|
|
command("bond_style zero");
|
|
command("bond_coeff 1 1.0");
|
|
command("bond_coeff 2 1.16");
|
|
command("angle_style zero");
|
|
command("angle_coeff * 109.0");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 12);
|
|
ASSERT_EQ(lmp->atom->nbonds, 6);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 2);
|
|
ASSERT_EQ(lmp->atom->nangles, 3);
|
|
ASSERT_EQ(lmp->atom->nangletypes, 2);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 0);
|
|
ASSERT_EQ(lmp->atom->nlocal, 12);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data");
|
|
command("clear");
|
|
command("units real");
|
|
command("newton off on");
|
|
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
|
|
command("atom_style template twomols");
|
|
command("pair_style zero 4.0");
|
|
command("bond_style zero");
|
|
command("angle_style zero");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 12);
|
|
ASSERT_EQ(lmp->atom->nlocal, 12);
|
|
ASSERT_EQ(lmp->atom->nbonds, 6);
|
|
ASSERT_EQ(lmp->atom->nangles, 3);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 2);
|
|
ASSERT_EQ(lmp->atom->nangletypes, 2);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
auto *molecule = lmp->atom->molecule;
|
|
auto *molindex = lmp->atom->molindex;
|
|
auto *molatom = lmp->atom->molatom;
|
|
|
|
ASSERT_EQ(molecule[GETIDX(1)], 1);
|
|
ASSERT_EQ(molecule[GETIDX(2)], 1);
|
|
ASSERT_EQ(molecule[GETIDX(3)], 1);
|
|
ASSERT_EQ(molecule[GETIDX(4)], 2);
|
|
ASSERT_EQ(molecule[GETIDX(5)], 2);
|
|
ASSERT_EQ(molecule[GETIDX(6)], 2);
|
|
ASSERT_EQ(molecule[GETIDX(7)], 3);
|
|
ASSERT_EQ(molecule[GETIDX(8)], 3);
|
|
ASSERT_EQ(molecule[GETIDX(9)], 3);
|
|
ASSERT_EQ(molecule[GETIDX(10)], 0);
|
|
ASSERT_EQ(molecule[GETIDX(11)], 0);
|
|
ASSERT_EQ(molecule[GETIDX(12)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(1)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(2)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(3)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(4)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(5)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(6)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(7)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(8)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(9)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(10)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(11)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(12)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(1)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(2)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(3)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(4)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(5)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(6)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(7)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(8)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(9)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(10)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(11)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(12)], -1);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("clear");
|
|
command("units real");
|
|
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
|
|
command("atom_style template twomols");
|
|
command("pair_style zero 4.0");
|
|
command("bond_style zero");
|
|
command("angle_style zero");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 12);
|
|
ASSERT_EQ(lmp->atom->nlocal, 12);
|
|
ASSERT_EQ(lmp->atom->nbonds, 6);
|
|
ASSERT_EQ(lmp->atom->nangles, 3);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 2);
|
|
ASSERT_EQ(lmp->atom->nangletypes, 2);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
molecule = lmp->atom->molecule;
|
|
molindex = lmp->atom->molindex;
|
|
molatom = lmp->atom->molatom;
|
|
|
|
ASSERT_EQ(molindex[GETIDX(1)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(2)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(3)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(4)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(5)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(6)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(7)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(8)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(9)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(10)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(11)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(12)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(1)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(2)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(3)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(4)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(5)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(6)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(7)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(8)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(9)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(10)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(11)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(12)], -1);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *type = lmp->atom->type;
|
|
|
|
EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(11)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(11)][2], -2.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(12)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(12)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(12)][2], 2.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(11)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(11)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(11)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 2);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 1);
|
|
ASSERT_EQ(type[GETIDX(5)], 2);
|
|
ASSERT_EQ(type[GETIDX(6)], 2);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(8)], 2);
|
|
ASSERT_EQ(type[GETIDX(9)], 2);
|
|
ASSERT_EQ(type[GETIDX(10)], 3);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 4);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("group two id 7:10");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
|
|
command("read_restart test_atom_styles.restart");
|
|
command("replicate 1 1 2 bbox");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 16);
|
|
ASSERT_EQ(lmp->atom->nbonds, 8);
|
|
ASSERT_EQ(lmp->atom->nangles, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 16);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->q_flag, 0);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 24);
|
|
|
|
type = lmp->atom->type;
|
|
molecule = lmp->atom->molecule;
|
|
molindex = lmp->atom->molindex;
|
|
molatom = lmp->atom->molatom;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 2);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 1);
|
|
ASSERT_EQ(type[GETIDX(5)], 2);
|
|
ASSERT_EQ(type[GETIDX(6)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 4);
|
|
ASSERT_EQ(type[GETIDX(13)], 1);
|
|
ASSERT_EQ(type[GETIDX(14)], 2);
|
|
ASSERT_EQ(type[GETIDX(15)], 2);
|
|
ASSERT_EQ(type[GETIDX(16)], 1);
|
|
ASSERT_EQ(type[GETIDX(17)], 2);
|
|
ASSERT_EQ(type[GETIDX(18)], 2);
|
|
ASSERT_EQ(type[GETIDX(23)], 3);
|
|
ASSERT_EQ(type[GETIDX(24)], 4);
|
|
|
|
ASSERT_EQ(molindex[GETIDX(1)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(2)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(3)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(4)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(5)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(6)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(11)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(12)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(13)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(14)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(15)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(16)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(17)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(18)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(23)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(24)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(1)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(2)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(3)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(4)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(5)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(6)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(11)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(12)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(13)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(14)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(15)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(16)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(17)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(18)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(23)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(24)], -1);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 16);
|
|
|
|
type = lmp->atom->type;
|
|
molecule = lmp->atom->molecule;
|
|
molindex = lmp->atom->molindex;
|
|
molatom = lmp->atom->molatom;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 2);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 1);
|
|
ASSERT_EQ(type[GETIDX(5)], 2);
|
|
ASSERT_EQ(type[GETIDX(6)], 2);
|
|
ASSERT_EQ(type[GETIDX(7)], 4);
|
|
ASSERT_EQ(type[GETIDX(8)], 3);
|
|
ASSERT_EQ(type[GETIDX(9)], 1);
|
|
ASSERT_EQ(type[GETIDX(10)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 2);
|
|
ASSERT_EQ(type[GETIDX(12)], 1);
|
|
ASSERT_EQ(type[GETIDX(13)], 2);
|
|
ASSERT_EQ(type[GETIDX(14)], 2);
|
|
ASSERT_EQ(type[GETIDX(15)], 4);
|
|
ASSERT_EQ(type[GETIDX(16)], 3);
|
|
ASSERT_EQ(molatom[GETIDX(1)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(2)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(3)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(4)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(5)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(6)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(7)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(8)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(9)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(10)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(11)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(12)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(13)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(14)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(15)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(16)], -1);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, template_charge)
|
|
{
|
|
if (!Info::has_package("MOLECULE")) GTEST_SKIP();
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
|
|
command("atom_style hybrid template twomols charge");
|
|
command("newton on");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "hybrid";
|
|
expected.molecular = Atom::TEMPLATE;
|
|
expected.nbondtypes = 2;
|
|
expected.nangletypes = 2;
|
|
expected.tag_enable = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
expected.molecule_flag = 1;
|
|
expected.molindex_flag = 1;
|
|
expected.molatom_flag = 1;
|
|
expected.q_flag = 1;
|
|
expected.nmolecule = 2;
|
|
expected.map_style = 3;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
auto *hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_EQ(hybrid->nstyles, 2);
|
|
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template"));
|
|
ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge"));
|
|
ASSERT_NE(hybrid->styles[0], nullptr);
|
|
ASSERT_NE(hybrid->styles[1], nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 4 box bond/types 2 angle/types 2 ");
|
|
command("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234");
|
|
command("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346");
|
|
command("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354");
|
|
command("create_atoms 3 single 2.0 -2.0 0.1");
|
|
command("create_atoms 3 single 2.0 2.0 -2.1");
|
|
command("create_atoms 4 single 2.0 -2.0 2.1");
|
|
command("mass 1 16.0");
|
|
command("mass 2 1.0");
|
|
command("mass 3 12.0");
|
|
command("mass 4 16.0");
|
|
command("set atom 10 charge 0.7");
|
|
command("set atom 11 charge -0.35");
|
|
command("set atom 12 charge -0.35");
|
|
command("bond_style zero");
|
|
command("bond_coeff 1 1.0");
|
|
command("bond_coeff 2 1.16");
|
|
command("angle_style zero");
|
|
command("angle_coeff * 109.0");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_EQ(hybrid->nstyles, 2);
|
|
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template"));
|
|
ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge"));
|
|
ASSERT_NE(hybrid->styles[0], nullptr);
|
|
ASSERT_NE(hybrid->styles[1], nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 12);
|
|
ASSERT_EQ(lmp->atom->nbonds, 6);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 2);
|
|
ASSERT_EQ(lmp->atom->nangles, 3);
|
|
ASSERT_EQ(lmp->atom->nangletypes, 2);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 0);
|
|
ASSERT_EQ(lmp->atom->nlocal, 12);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE);
|
|
ASSERT_EQ(lmp->atom->q_flag, 1);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data");
|
|
command("clear");
|
|
command("units real");
|
|
command("newton off on");
|
|
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
|
|
command("atom_style hybrid template twomols charge");
|
|
command("pair_style zero 4.0");
|
|
command("bond_style zero");
|
|
command("angle_style zero");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 12);
|
|
ASSERT_EQ(lmp->atom->nlocal, 12);
|
|
ASSERT_EQ(lmp->atom->nbonds, 6);
|
|
ASSERT_EQ(lmp->atom->nangles, 3);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 2);
|
|
ASSERT_EQ(lmp->atom->nangletypes, 2);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
auto *molecule = lmp->atom->molecule;
|
|
auto *molindex = lmp->atom->molindex;
|
|
auto *molatom = lmp->atom->molatom;
|
|
|
|
ASSERT_EQ(molecule[GETIDX(1)], 1);
|
|
ASSERT_EQ(molecule[GETIDX(2)], 1);
|
|
ASSERT_EQ(molecule[GETIDX(3)], 1);
|
|
ASSERT_EQ(molecule[GETIDX(4)], 2);
|
|
ASSERT_EQ(molecule[GETIDX(5)], 2);
|
|
ASSERT_EQ(molecule[GETIDX(6)], 2);
|
|
ASSERT_EQ(molecule[GETIDX(7)], 3);
|
|
ASSERT_EQ(molecule[GETIDX(8)], 3);
|
|
ASSERT_EQ(molecule[GETIDX(9)], 3);
|
|
ASSERT_EQ(molecule[GETIDX(10)], 0);
|
|
ASSERT_EQ(molecule[GETIDX(11)], 0);
|
|
ASSERT_EQ(molecule[GETIDX(12)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(1)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(2)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(3)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(4)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(5)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(6)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(7)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(8)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(9)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(10)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(11)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(12)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(1)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(2)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(3)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(4)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(5)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(6)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(7)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(8)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(9)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(10)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(11)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(12)], -1);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("clear");
|
|
command("units real");
|
|
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
|
|
command("atom_style hybrid template twomols charge");
|
|
command("pair_style zero 4.0");
|
|
command("bond_style zero");
|
|
command("angle_style zero");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 12);
|
|
ASSERT_EQ(lmp->atom->nlocal, 12);
|
|
ASSERT_EQ(lmp->atom->nbonds, 6);
|
|
ASSERT_EQ(lmp->atom->nangles, 3);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 2);
|
|
ASSERT_EQ(lmp->atom->nangletypes, 2);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
molecule = lmp->atom->molecule;
|
|
molindex = lmp->atom->molindex;
|
|
molatom = lmp->atom->molatom;
|
|
|
|
ASSERT_EQ(molindex[GETIDX(1)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(2)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(3)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(4)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(5)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(6)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(7)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(8)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(9)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(10)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(11)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(12)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(1)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(2)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(3)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(4)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(5)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(6)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(7)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(8)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(9)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(10)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(11)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(12)], -1);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *type = lmp->atom->type;
|
|
auto *q = lmp->atom->q;
|
|
|
|
EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(11)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(11)][2], -2.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(12)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(12)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(12)][2], 2.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(11)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(11)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(11)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(1)], -0.8472, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(2)], 0.4236, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(3)], 0.4236, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(4)], -0.8472, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(5)], 0.4236, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(6)], 0.4236, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(7)], -0.8472, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(8)], 0.4236, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(9)], 0.4236, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(10)], 0.7, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(11)], -0.35, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(12)], -0.35, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 2);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 1);
|
|
ASSERT_EQ(type[GETIDX(5)], 2);
|
|
ASSERT_EQ(type[GETIDX(6)], 2);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(8)], 2);
|
|
ASSERT_EQ(type[GETIDX(9)], 2);
|
|
ASSERT_EQ(type[GETIDX(10)], 3);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 4);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("group two id 7:10");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
|
|
command("read_restart test_atom_styles.restart");
|
|
command("replicate 1 1 2 bbox");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 16);
|
|
|
|
ASSERT_EQ(lmp->atom->nlocal, 16);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_EQ(lmp->atom->nbonds, 8);
|
|
ASSERT_EQ(lmp->atom->nangles, 4);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 24);
|
|
|
|
type = lmp->atom->type;
|
|
molecule = lmp->atom->molecule;
|
|
molindex = lmp->atom->molindex;
|
|
molatom = lmp->atom->molatom;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 2);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 1);
|
|
ASSERT_EQ(type[GETIDX(5)], 2);
|
|
ASSERT_EQ(type[GETIDX(6)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 4);
|
|
ASSERT_EQ(type[GETIDX(13)], 1);
|
|
ASSERT_EQ(type[GETIDX(14)], 2);
|
|
ASSERT_EQ(type[GETIDX(15)], 2);
|
|
ASSERT_EQ(type[GETIDX(16)], 1);
|
|
ASSERT_EQ(type[GETIDX(17)], 2);
|
|
ASSERT_EQ(type[GETIDX(18)], 2);
|
|
ASSERT_EQ(type[GETIDX(23)], 3);
|
|
ASSERT_EQ(type[GETIDX(24)], 4);
|
|
|
|
ASSERT_EQ(molindex[GETIDX(1)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(2)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(3)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(4)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(5)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(6)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(11)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(12)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(13)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(14)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(15)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(16)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(17)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(18)], 0);
|
|
ASSERT_EQ(molindex[GETIDX(23)], -1);
|
|
ASSERT_EQ(molindex[GETIDX(24)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(1)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(2)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(3)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(4)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(5)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(6)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(11)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(12)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(13)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(14)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(15)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(16)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(17)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(18)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(23)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(24)], -1);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 16);
|
|
|
|
type = lmp->atom->type;
|
|
molecule = lmp->atom->molecule;
|
|
molindex = lmp->atom->molindex;
|
|
molatom = lmp->atom->molatom;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 2);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 1);
|
|
ASSERT_EQ(type[GETIDX(5)], 2);
|
|
ASSERT_EQ(type[GETIDX(6)], 2);
|
|
ASSERT_EQ(type[GETIDX(7)], 4);
|
|
ASSERT_EQ(type[GETIDX(8)], 3);
|
|
ASSERT_EQ(type[GETIDX(9)], 1);
|
|
ASSERT_EQ(type[GETIDX(10)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 2);
|
|
ASSERT_EQ(type[GETIDX(12)], 1);
|
|
ASSERT_EQ(type[GETIDX(13)], 2);
|
|
ASSERT_EQ(type[GETIDX(14)], 2);
|
|
ASSERT_EQ(type[GETIDX(15)], 4);
|
|
ASSERT_EQ(type[GETIDX(16)], 3);
|
|
ASSERT_EQ(molatom[GETIDX(1)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(2)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(3)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(4)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(5)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(6)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(7)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(8)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(9)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(10)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(11)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(12)], 0);
|
|
ASSERT_EQ(molatom[GETIDX(13)], 1);
|
|
ASSERT_EQ(molatom[GETIDX(14)], 2);
|
|
ASSERT_EQ(molatom[GETIDX(15)], -1);
|
|
ASSERT_EQ(molatom[GETIDX(16)], -1);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, bond)
|
|
{
|
|
if (!Info::has_package("MOLECULE")) GTEST_SKIP();
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style bond");
|
|
command("newton on");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "bond";
|
|
expected.molecular = Atom::MOLECULAR;
|
|
expected.tag_enable = 1;
|
|
expected.molecule_flag = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
expected.has_bonds = true;
|
|
expected.has_nspecial = true;
|
|
expected.has_special = true;
|
|
expected.map_style = 3;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 3 box bond/types 2 "
|
|
"extra/bond/per/atom 2 extra/special/per/atom 4");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("create_atoms 3 single 2.0 2.0 -2.1");
|
|
command("create_atoms 3 single 2.0 -2.0 2.1");
|
|
command("mass 1 4.0");
|
|
command("mass 2 2.4");
|
|
command("mass 3 4.4");
|
|
command("bond_style zero");
|
|
command("bond_coeff * 4.0");
|
|
command("pair_coeff * *");
|
|
command("create_bonds single/bond 1 1 5");
|
|
command("create_bonds single/bond 1 1 3");
|
|
command("create_bonds single/bond 2 3 5");
|
|
command("create_bonds single/bond 2 3 6");
|
|
command("create_bonds single/bond 2 5 6");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nbonds, 5);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 2);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 0);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
|
|
// change sign on a couple of bond types. this will be undone on writing
|
|
// a data file and thus should be positive again after reading it
|
|
lmp->atom->bond_type[GETIDX(1)][0] *= -1;
|
|
lmp->atom->bond_type[GETIDX(5)][0] *= -1;
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("units real");
|
|
command("newton off");
|
|
command("atom_style bond");
|
|
command("pair_style zero 4.0");
|
|
command("bond_style zero");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
command("pair_coeff * *");
|
|
command("bond_coeff * 4.0");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nbonds, 5);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 6);
|
|
|
|
auto *num_bond = lmp->atom->num_bond;
|
|
auto *bond_type = lmp->atom->bond_type;
|
|
auto *bond_atom = lmp->atom->bond_atom;
|
|
|
|
ASSERT_EQ(num_bond[GETIDX(1)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(2)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(3)], 3);
|
|
ASSERT_EQ(num_bond[GETIDX(4)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(5)], 3);
|
|
ASSERT_EQ(num_bond[GETIDX(6)], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][1], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][1], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][2], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][1], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][2], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(6)][0], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(6)][1], 2);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][0], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][1], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][1], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][2], 6);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][0], 1);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][1], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][2], 6);
|
|
ASSERT_EQ(bond_atom[GETIDX(6)][0], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(6)][1], 5);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("clear");
|
|
command("units real");
|
|
command("atom_style bond");
|
|
command("pair_style zero 4.0");
|
|
command("bond_style zero");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
command("pair_coeff * *");
|
|
command("bond_coeff * 4.0");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nbonds, 5);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 6);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *type = lmp->atom->type;
|
|
num_bond = lmp->atom->num_bond;
|
|
bond_type = lmp->atom->bond_type;
|
|
bond_atom = lmp->atom->bond_atom;
|
|
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(num_bond[GETIDX(1)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(2)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(3)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(4)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(5)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(6)], 0);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][1], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][0], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][1], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][0], 2);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][0], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][1], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][0], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][1], 6);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][0], 6);
|
|
|
|
// change sign on bonds again. they will be toggled back in the restart
|
|
lmp->atom->bond_type[GETIDX(1)][0] *= -1;
|
|
lmp->atom->bond_type[GETIDX(5)][0] *= -1;
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("read_restart test_atom_styles.restart");
|
|
command("replicate 1 1 2 bbox");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 8);
|
|
ASSERT_EQ(lmp->atom->nlocal, 8);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
type = lmp->atom->type;
|
|
num_bond = lmp->atom->num_bond;
|
|
bond_atom = lmp->atom->bond_atom;
|
|
bond_type = lmp->atom->bond_type;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(9)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 3);
|
|
ASSERT_EQ(num_bond[GETIDX(1)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(3)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(5)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(6)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(7)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(9)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(11)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(12)], 0);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][0], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][1], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][0], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][1], 6);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][0], 6);
|
|
ASSERT_EQ(bond_atom[GETIDX(7)][0], 11);
|
|
ASSERT_EQ(bond_atom[GETIDX(7)][1], 9);
|
|
ASSERT_EQ(bond_atom[GETIDX(9)][0], 11);
|
|
ASSERT_EQ(bond_atom[GETIDX(9)][1], 12);
|
|
ASSERT_EQ(bond_atom[GETIDX(11)][0], 12);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][1], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][0], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][1], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][0], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(7)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(7)][1], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(9)][0], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(9)][1], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(11)][0], 2);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("delete_bonds all bond 2");
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 8);
|
|
|
|
type = lmp->atom->type;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 3);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 3);
|
|
ASSERT_EQ(type[GETIDX(5)], 1);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 2);
|
|
ASSERT_EQ(type[GETIDX(8)], 3);
|
|
|
|
ASSERT_EQ(num_bond[GETIDX(1)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(2)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(3)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(4)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(5)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(6)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(7)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(8)], 1);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][0], 4);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][1], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][0], 4);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][1], 2);
|
|
ASSERT_EQ(bond_atom[GETIDX(4)][0], 2);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][0], 8);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][1], 7);
|
|
ASSERT_EQ(bond_atom[GETIDX(7)][0], 8);
|
|
ASSERT_EQ(bond_atom[GETIDX(7)][1], 6);
|
|
ASSERT_EQ(bond_atom[GETIDX(8)][0], 6);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][1], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][0], -2);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][1], -2);
|
|
ASSERT_EQ(bond_type[GETIDX(4)][0], -2);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][1], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(7)][0], -2);
|
|
ASSERT_EQ(bond_type[GETIDX(7)][1], -2);
|
|
ASSERT_EQ(bond_type[GETIDX(8)][0], -2);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, angle)
|
|
{
|
|
if (!Info::has_package("MOLECULE")) GTEST_SKIP();
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style angle");
|
|
command("newton on");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "angle";
|
|
expected.molecular = Atom::MOLECULAR;
|
|
expected.tag_enable = 1;
|
|
expected.molecule_flag = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
expected.has_bonds = true;
|
|
expected.has_angles = true;
|
|
expected.has_nspecial = true;
|
|
expected.has_special = true;
|
|
expected.map_style = 3;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 3 box bond/types 2 angle/types 2 "
|
|
"extra/bond/per/atom 2 extra/angle/per/atom 1 "
|
|
"extra/special/per/atom 4");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("create_atoms 3 single 2.0 2.0 -2.1");
|
|
command("create_atoms 3 single 2.0 -2.0 2.1");
|
|
command("mass 1 4.0");
|
|
command("mass 2 2.4");
|
|
command("mass 3 4.4");
|
|
command("pair_coeff * *");
|
|
command("bond_style zero");
|
|
command("bond_coeff * 4.0");
|
|
command("angle_style zero");
|
|
command("angle_coeff * 90.0");
|
|
command("create_bonds single/bond 1 1 3");
|
|
command("create_bonds single/bond 1 1 5");
|
|
command("create_bonds single/bond 2 3 5");
|
|
command("create_bonds single/bond 2 3 6");
|
|
command("create_bonds single/bond 2 5 6");
|
|
command("create_bonds single/angle 1 1 3 5");
|
|
command("create_bonds single/angle 2 3 5 6");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nbonds, 5);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 2);
|
|
ASSERT_EQ(lmp->atom->nangles, 2);
|
|
ASSERT_EQ(lmp->atom->nangletypes, 2);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 0);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
|
|
// change sign on a couple of angle types. this will be undone on writing
|
|
// a data file and thus should be positive again after reading it
|
|
lmp->atom->angle_type[GETIDX(3)][0] *= -1;
|
|
lmp->atom->angle_type[GETIDX(5)][0] *= -1;
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("units real");
|
|
command("newton off");
|
|
command("atom_style angle");
|
|
command("pair_style zero 4.0");
|
|
command("bond_style zero");
|
|
command("angle_style zero");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
command("pair_coeff * *");
|
|
command("bond_coeff * 4.0");
|
|
command("angle_coeff * 90.0");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nbonds, 5);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 6);
|
|
|
|
auto *num_bond = lmp->atom->num_bond;
|
|
auto *bond_type = lmp->atom->bond_type;
|
|
auto *bond_atom = lmp->atom->bond_atom;
|
|
auto *num_angle = lmp->atom->num_angle;
|
|
auto *angle_type = lmp->atom->angle_type;
|
|
auto *angle_atom1 = lmp->atom->angle_atom1;
|
|
auto *angle_atom2 = lmp->atom->angle_atom2;
|
|
auto *angle_atom3 = lmp->atom->angle_atom3;
|
|
|
|
ASSERT_EQ(num_bond[GETIDX(1)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(2)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(3)], 3);
|
|
ASSERT_EQ(num_bond[GETIDX(4)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(5)], 3);
|
|
ASSERT_EQ(num_bond[GETIDX(6)], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(1)][1], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][1], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][2], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][1], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(5)][2], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(6)][0], 2);
|
|
ASSERT_EQ(bond_type[GETIDX(6)][1], 2);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][0], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][1], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][1], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][2], 6);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][0], 1);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][1], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][2], 6);
|
|
ASSERT_EQ(bond_atom[GETIDX(6)][0], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(6)][1], 5);
|
|
ASSERT_EQ(num_angle[GETIDX(1)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(2)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(3)], 2);
|
|
ASSERT_EQ(num_angle[GETIDX(4)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(5)], 2);
|
|
ASSERT_EQ(num_angle[GETIDX(6)], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(1)][0], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(3)][1], 2);
|
|
ASSERT_EQ(angle_type[GETIDX(5)][0], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(5)][1], 2);
|
|
ASSERT_EQ(angle_type[GETIDX(6)][0], 2);
|
|
ASSERT_EQ(angle_atom1[GETIDX(1)][0], 1);
|
|
ASSERT_EQ(angle_atom2[GETIDX(1)][0], 3);
|
|
ASSERT_EQ(angle_atom3[GETIDX(1)][0], 5);
|
|
ASSERT_EQ(angle_atom1[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(angle_atom2[GETIDX(3)][0], 3);
|
|
ASSERT_EQ(angle_atom3[GETIDX(3)][0], 5);
|
|
ASSERT_EQ(angle_atom1[GETIDX(3)][1], 3);
|
|
ASSERT_EQ(angle_atom2[GETIDX(3)][1], 5);
|
|
ASSERT_EQ(angle_atom3[GETIDX(3)][1], 6);
|
|
ASSERT_EQ(angle_atom1[GETIDX(5)][0], 1);
|
|
ASSERT_EQ(angle_atom2[GETIDX(5)][0], 3);
|
|
ASSERT_EQ(angle_atom3[GETIDX(5)][0], 5);
|
|
ASSERT_EQ(angle_atom1[GETIDX(5)][1], 3);
|
|
ASSERT_EQ(angle_atom2[GETIDX(5)][1], 5);
|
|
ASSERT_EQ(angle_atom3[GETIDX(5)][1], 6);
|
|
ASSERT_EQ(angle_atom1[GETIDX(6)][0], 3);
|
|
ASSERT_EQ(angle_atom2[GETIDX(6)][0], 5);
|
|
ASSERT_EQ(angle_atom3[GETIDX(6)][0], 6);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("clear");
|
|
command("units real");
|
|
command("atom_style angle");
|
|
command("pair_style zero 4.0");
|
|
command("bond_style zero");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
command("pair_coeff * *");
|
|
command("bond_coeff * 4.0");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nbonds, 5);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 6);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *type = lmp->atom->type;
|
|
num_bond = lmp->atom->num_bond;
|
|
bond_atom = lmp->atom->bond_atom;
|
|
num_angle = lmp->atom->num_angle;
|
|
angle_type = lmp->atom->angle_type;
|
|
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(num_bond[GETIDX(1)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(2)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(3)], 2);
|
|
ASSERT_EQ(num_bond[GETIDX(4)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(5)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(6)], 0);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][0], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][1], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][0], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][1], 6);
|
|
ASSERT_EQ(bond_atom[GETIDX(5)][0], 6);
|
|
|
|
ASSERT_EQ(num_angle[GETIDX(1)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(2)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(3)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(4)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(5)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(6)], 0);
|
|
ASSERT_EQ(angle_type[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(5)][0], 2);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("read_restart test_atom_styles.restart");
|
|
command("replicate 1 1 2");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 8);
|
|
ASSERT_EQ(lmp->atom->nlocal, 8);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
type = lmp->atom->type;
|
|
num_angle = lmp->atom->num_angle;
|
|
angle_type = lmp->atom->angle_type;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(9)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 3);
|
|
ASSERT_EQ(num_angle[GETIDX(1)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(3)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(5)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(6)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(7)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(9)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(11)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(12)], 0);
|
|
ASSERT_EQ(angle_type[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(5)][0], 2);
|
|
ASSERT_EQ(angle_type[GETIDX(9)][0], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(11)][0], 2);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("delete_bonds all angle 2");
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 8);
|
|
|
|
type = lmp->atom->type;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 3);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 3);
|
|
ASSERT_EQ(type[GETIDX(5)], 1);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 2);
|
|
ASSERT_EQ(type[GETIDX(8)], 3);
|
|
ASSERT_EQ(num_angle[GETIDX(1)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(2)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(3)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(4)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(5)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(6)], 0);
|
|
ASSERT_EQ(num_angle[GETIDX(7)], 1);
|
|
ASSERT_EQ(num_angle[GETIDX(8)], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(4)][0], -2);
|
|
ASSERT_EQ(angle_type[GETIDX(7)][0], 1);
|
|
ASSERT_EQ(angle_type[GETIDX(8)][0], -2);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, full_ellipsoid)
|
|
{
|
|
if (!Info::has_package("ASPHERE")) GTEST_SKIP();
|
|
if (!Info::has_package("MOLECULE")) GTEST_SKIP();
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style hybrid full ellipsoid");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "hybrid";
|
|
expected.molecular = Atom::MOLECULAR;
|
|
expected.tag_enable = 1;
|
|
expected.molecule_flag = 1;
|
|
expected.ellipsoid_flag = 1;
|
|
expected.q_flag = 1;
|
|
expected.rmass_flag = 1;
|
|
expected.torque_flag = 1;
|
|
expected.angmom_flag = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
expected.has_bonds = true;
|
|
expected.has_angles = true;
|
|
expected.has_dihedral = true;
|
|
expected.has_improper = true;
|
|
expected.has_nspecial = true;
|
|
expected.has_special = true;
|
|
expected.map_style = 3;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
auto *hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_EQ(hybrid->nstyles, 2);
|
|
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full"));
|
|
ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid"));
|
|
ASSERT_NE(hybrid->styles[0], nullptr);
|
|
ASSERT_NE(hybrid->styles[1], nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 3 box bond/types 2 "
|
|
"extra/bond/per/atom 2 extra/special/per/atom 4");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("create_atoms 3 single 2.0 2.0 -2.1");
|
|
command("create_atoms 3 single 2.0 -2.0 2.1");
|
|
command("set type 1 mass 4.0");
|
|
command("set type 2 mass 2.4");
|
|
command("set type 3 mass 4.4");
|
|
command("mass 1 4.0");
|
|
command("mass 2 2.4");
|
|
command("mass 3 4.4");
|
|
command("set type 1 shape 1.0 1.0 1.0");
|
|
command("set type 2 shape 3.0 0.8 1.1");
|
|
command("set atom 1 quat 1.0 0.0 0.0 0.0");
|
|
command("set atom 2 quat 0.0 1.0 0.0 90.0");
|
|
command("set atom 3 quat 1.0 0.0 1.0 30.0");
|
|
command("set atom 4 quat 1.0 1.0 1.0 60.0");
|
|
command("set atom 1 charge -0.5");
|
|
command("set atom 2 charge 0.5");
|
|
command("set atom 3 charge -1.0");
|
|
command("set atom 4 charge 1.0");
|
|
command("set atom 5 charge 2.0");
|
|
command("set atom 6 charge -2.0");
|
|
command("bond_style zero");
|
|
command("bond_coeff * 4.0");
|
|
command("pair_coeff * *");
|
|
command("create_bonds single/bond 1 1 5");
|
|
command("create_bonds single/bond 1 1 3");
|
|
command("create_bonds single/bond 2 3 5");
|
|
command("create_bonds single/bond 2 3 6");
|
|
command("create_bonds single/bond 2 5 6");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nbonds, 5);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 2);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->rmass, nullptr);
|
|
ASSERT_NE(lmp->atom->ellipsoid, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("units real");
|
|
command("atom_style hybrid full ellipsoid");
|
|
command("pair_style zero 4.0");
|
|
command("bond_style zero");
|
|
command("atom_modify map array");
|
|
command("read_data test_atom_styles.data");
|
|
command("pair_coeff * *");
|
|
command("bond_coeff * 4.0");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
|
|
ASSERT_EQ(hybrid->nstyles, 2);
|
|
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full"));
|
|
ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid"));
|
|
ASSERT_NE(hybrid->styles[0], nullptr);
|
|
ASSERT_NE(hybrid->styles[1], nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 6);
|
|
ASSERT_EQ(lmp->atom->nlocal, 6);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->ellipsoid_flag, 1);
|
|
ASSERT_NE(lmp->atom->ellipsoid, nullptr);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 6);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *q = lmp->atom->q;
|
|
auto *type = lmp->atom->type;
|
|
auto *ellipsoid = lmp->atom->ellipsoid;
|
|
auto *rmass = lmp->atom->rmass;
|
|
|
|
auto *avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
|
|
auto *bonus = avec->bonus;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(5)], 2.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(6)], -2.0, EPSILON);
|
|
ASSERT_EQ(ellipsoid[GETIDX(1)], 0);
|
|
ASSERT_EQ(ellipsoid[GETIDX(2)], 1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(3)], 2);
|
|
ASSERT_EQ(ellipsoid[GETIDX(4)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(5)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], sqrt(0.5), EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
command("read_restart test_atom_styles.restart");
|
|
command("replicate 1 1 2 bbox");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
|
|
ASSERT_EQ(hybrid->nstyles, 2);
|
|
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full"));
|
|
ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid"));
|
|
ASSERT_NE(hybrid->styles[0], nullptr);
|
|
ASSERT_NE(hybrid->styles[1], nullptr);
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 8);
|
|
ASSERT_EQ(lmp->atom->nlocal, 8);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 4);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 3);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 12);
|
|
|
|
type = lmp->atom->type;
|
|
ellipsoid = lmp->atom->ellipsoid;
|
|
rmass = lmp->atom->rmass;
|
|
avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(5)], 3);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(9)], 2);
|
|
ASSERT_EQ(type[GETIDX(11)], 3);
|
|
ASSERT_EQ(type[GETIDX(12)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(1)], 0);
|
|
ASSERT_EQ(ellipsoid[GETIDX(3)], 1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(5)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(7)], 2);
|
|
ASSERT_EQ(ellipsoid[GETIDX(9)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(11)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(12)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 4);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 8);
|
|
|
|
ellipsoid = lmp->atom->ellipsoid;
|
|
rmass = lmp->atom->rmass;
|
|
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
|
|
avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
|
|
bonus = avec->bonus;
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 3);
|
|
ASSERT_EQ(type[GETIDX(3)], 2);
|
|
ASSERT_EQ(type[GETIDX(4)], 3);
|
|
ASSERT_EQ(type[GETIDX(5)], 1);
|
|
ASSERT_EQ(type[GETIDX(6)], 3);
|
|
ASSERT_EQ(type[GETIDX(7)], 2);
|
|
ASSERT_EQ(type[GETIDX(8)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(1)], 0);
|
|
ASSERT_EQ(ellipsoid[GETIDX(2)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(3)], 1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(4)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(5)], 2);
|
|
ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(7)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(8)], -1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(7)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(8)], 4.4, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, property_atom)
|
|
{
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_modify map array");
|
|
command("fix Properties all property/atom "
|
|
"i_one d_two mol d_three q rmass i2_four 2 d2_five 3 ghost yes");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "atomic";
|
|
expected.molecular = Atom::ATOMIC;
|
|
expected.tag_enable = 1;
|
|
expected.map_style = Atom::MAP_ARRAY;
|
|
expected.map_user = Atom::MAP_ARRAY;
|
|
expected.has_type = true;
|
|
expected.has_image = true;
|
|
expected.has_mask = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
expected.has_ivname = true;
|
|
expected.has_dvname = true;
|
|
expected.has_ianame = true;
|
|
expected.has_daname = true;
|
|
expected.has_extra_grow = true;
|
|
expected.has_extra_restart = true;
|
|
expected.has_extra_border = true;
|
|
expected.molecule_flag = 1;
|
|
expected.q_flag = 1;
|
|
expected.rmass_flag = 1;
|
|
expected.nivector = 1;
|
|
expected.ndvector = 2;
|
|
expected.nextra_grow = 1;
|
|
expected.nextra_grow_max = 1;
|
|
expected.nextra_restart = 1;
|
|
expected.nextra_restart_max = 1;
|
|
expected.nextra_border = 1;
|
|
expected.nextra_border_max = 1;
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("create_box 2 box");
|
|
command("create_atoms 1 single -2.0 2.0 0.1");
|
|
command("create_atoms 1 single -2.0 -2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 2.0 -0.1");
|
|
command("create_atoms 2 single 2.0 -2.0 0.1");
|
|
command("mass 1 4.0");
|
|
command("mass 2 2.4");
|
|
command("set atom 1 charge -0.5");
|
|
command("set atom 2 charge 0.5");
|
|
command("set atom 3 charge -1.0");
|
|
command("set atom 4 charge 1.0");
|
|
command("set type 1 mass 4.0");
|
|
command("set type 2 mass 2.4");
|
|
command("set atom 1 mol 1");
|
|
command("set atom 2 mol 2");
|
|
command("set atom 3 mol 2");
|
|
command("set atom 4 mol 1");
|
|
command("set atom * i_one -5");
|
|
command("set atom 3* i_one 5");
|
|
command("set type 1 d_two 2.0");
|
|
command("set type 2 d_two 1.0");
|
|
command("set atom 1 d_three -2.5");
|
|
command("set atom 2 d_three -1.0");
|
|
command("set atom 3 d_three 0.5");
|
|
command("set atom 4 d_three 2.0");
|
|
command("set atom * d2_five[1] -5.9");
|
|
command("set atom * d2_five[2] 1.1e-2");
|
|
command("set atom * d2_five[3] .1");
|
|
command("set atom 1*2 i2_four[1] -2");
|
|
command("set atom 3*4 i2_four[1] -1");
|
|
command("set atom * i2_four[2] 2");
|
|
END_HIDE_OUTPUT();
|
|
expected.natoms = 4;
|
|
expected.nlocal = 4;
|
|
expected.map_tag_max = 4;
|
|
expected.nmax = 16384;
|
|
expected.ntypes = 2;
|
|
expected.has_mass = true;
|
|
expected.has_mass_setflag = true;
|
|
expected.has_sametag = true;
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_NE(lmp->atom->rmass, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("atom_style atomic");
|
|
command("pair_style zero 4.0");
|
|
command("units real");
|
|
command("atom_modify map array");
|
|
command("fix props all property/atom i_one d_two mol d_three q rmass "
|
|
"i2_four 2 d2_five 3 ghost yes");
|
|
command("read_data test_atom_styles.data fix props NULL Properties");
|
|
command("pair_coeff * *");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 4);
|
|
ASSERT_EQ(lmp->atom->nlocal, 4);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
|
|
ASSERT_EQ(lmp->atom->ntypes, 2);
|
|
ASSERT_EQ(lmp->atom->q_flag, 1);
|
|
ASSERT_EQ(lmp->atom->molecule_flag, 1);
|
|
ASSERT_EQ(lmp->atom->rmass_flag, 1);
|
|
ASSERT_NE(lmp->atom->sametag, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
|
|
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY);
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 4);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *q = lmp->atom->q;
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON);
|
|
|
|
EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
|
|
EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
|
|
|
|
auto *rmass = lmp->atom->rmass;
|
|
auto *one = lmp->atom->ivector[0];
|
|
auto *two = lmp->atom->dvector[0];
|
|
auto *three = lmp->atom->dvector[1];
|
|
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 4.0, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
|
|
EXPECT_EQ(one[GETIDX(1)], -5);
|
|
EXPECT_EQ(one[GETIDX(2)], -5);
|
|
EXPECT_EQ(one[GETIDX(3)], 5);
|
|
EXPECT_EQ(one[GETIDX(4)], 5);
|
|
EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON);
|
|
EXPECT_NEAR(two[GETIDX(2)], 2.0, EPSILON);
|
|
EXPECT_NEAR(two[GETIDX(3)], 1.0, EPSILON);
|
|
EXPECT_NEAR(two[GETIDX(4)], 1.0, EPSILON);
|
|
EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON);
|
|
EXPECT_NEAR(three[GETIDX(2)], -1.0, EPSILON);
|
|
EXPECT_NEAR(three[GETIDX(3)], 0.5, EPSILON);
|
|
EXPECT_NEAR(three[GETIDX(4)], 2.0, EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("pair_coeff * *");
|
|
command("group two id 2:4:2");
|
|
command("delete_atoms group two compress no");
|
|
command("write_restart test_atom_styles.restart");
|
|
command("clear");
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
|
|
command("read_restart test_atom_styles.restart");
|
|
command("fix props all property/atom i_one d_two mol d_three q rmass "
|
|
"i2_four 2 d2_five 3 ghost yes");
|
|
END_HIDE_OUTPUT();
|
|
expected.natoms = 2;
|
|
expected.nlocal = 2;
|
|
expected.nghost = 0;
|
|
expected.map_tag_max = 3;
|
|
expected.nmax = 16384;
|
|
expected.ntypes = 2;
|
|
expected.has_mass = true;
|
|
expected.has_mass_setflag = true;
|
|
expected.has_sametag = true;
|
|
expected.has_extra = true;
|
|
expected.has_ivname = true;
|
|
expected.has_dvname = true;
|
|
expected.has_ianame = true;
|
|
expected.has_daname = true;
|
|
expected.nextra_store = 12;
|
|
expected.map_user = Atom::MAP_NONE;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
|
|
|
|
q = lmp->atom->q;
|
|
EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON);
|
|
|
|
rmass = lmp->atom->rmass;
|
|
one = lmp->atom->ivector[0];
|
|
two = lmp->atom->dvector[0];
|
|
three = lmp->atom->dvector[1];
|
|
EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
|
|
EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
|
|
EXPECT_EQ(one[GETIDX(1)], -5);
|
|
EXPECT_EQ(one[GETIDX(3)], 5);
|
|
EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON);
|
|
EXPECT_NEAR(two[GETIDX(3)], 1.0, EPSILON);
|
|
EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON);
|
|
EXPECT_NEAR(three[GETIDX(3)], 0.5, EPSILON);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("reset_atoms id");
|
|
command("change_box all triclinic");
|
|
END_HIDE_OUTPUT();
|
|
ASSERT_EQ(lmp->atom->map_tag_max, 2);
|
|
q = lmp->atom->q;
|
|
EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
|
|
EXPECT_NEAR(q[GETIDX(2)], -1.0, EPSILON);
|
|
|
|
rmass = lmp->atom->rmass;
|
|
one = lmp->atom->ivector[0];
|
|
two = lmp->atom->dvector[0];
|
|
three = lmp->atom->dvector[1];
|
|
EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
|
|
EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
|
|
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 2.4, EPSILON);
|
|
EXPECT_EQ(one[GETIDX(1)], -5);
|
|
EXPECT_EQ(one[GETIDX(2)], 5);
|
|
EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON);
|
|
EXPECT_NEAR(two[GETIDX(2)], 1.0, EPSILON);
|
|
EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON);
|
|
EXPECT_NEAR(three[GETIDX(2)], 0.5, EPSILON);
|
|
}
|
|
|
|
TEST_F(AtomStyleTest, oxdna)
|
|
{
|
|
if (!Info::has_package("MOLECULE")) GTEST_SKIP();
|
|
if (!Info::has_package("ASPHERE")) GTEST_SKIP();
|
|
if (!Info::has_package("CG-DNA")) GTEST_SKIP();
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("atom_style hybrid bond ellipsoid oxdna");
|
|
END_HIDE_OUTPUT();
|
|
|
|
AtomState expected;
|
|
expected.atom_style = "hybrid";
|
|
expected.molecular = Atom::MOLECULAR;
|
|
expected.tag_enable = 1;
|
|
expected.molecule_flag = 1;
|
|
expected.ellipsoid_flag = 1;
|
|
expected.rmass_flag = 1;
|
|
expected.torque_flag = 1;
|
|
expected.angmom_flag = 1;
|
|
expected.has_type = true;
|
|
expected.has_mask = true;
|
|
expected.has_image = true;
|
|
expected.has_x = true;
|
|
expected.has_v = true;
|
|
expected.has_f = true;
|
|
expected.has_bonds = true;
|
|
expected.has_nspecial = true;
|
|
expected.has_special = true;
|
|
expected.map_style = 3;
|
|
|
|
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
|
|
|
|
auto *hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_EQ(hybrid->nstyles, 3);
|
|
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond"));
|
|
ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid"));
|
|
ASSERT_THAT(std::string(hybrid->keywords[2]), Eq("oxdna"));
|
|
ASSERT_NE(hybrid->styles[0], nullptr);
|
|
ASSERT_NE(hybrid->styles[1], nullptr);
|
|
ASSERT_NE(hybrid->styles[2], nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("units lj");
|
|
command("dimension 3");
|
|
command("newton on");
|
|
command("boundary p p p");
|
|
command("atom_modify sort 0 1.0");
|
|
command("neighbor 2.0 bin");
|
|
command("neigh_modify every 1 delay 0 check yes");
|
|
command("region mybox block -20 20 -20 20 -20 20");
|
|
command("create_box 4 mybox bond/types 1 extra/bond/per/atom 2 extra/special/per/atom 4");
|
|
command("create_atoms 1 single -0.33741452300167507 -0.43708835412476305 0.6450685042019271");
|
|
command("create_atoms 2 single -0.32142606102826937 -0.7137743037592722 1.1817366147004618");
|
|
command("create_atoms 3 single -0.130363628207774 -0.9147144801536078 1.62581312195109");
|
|
command("create_atoms 4 single 0.16795127962282844 -0.9808507459807022 2.0894908590909003");
|
|
command("create_atoms 1 single 0.46370423490634166 -0.7803347954883079 2.4251986815515827");
|
|
command("create_atoms 4 single -0.4462950185476711 0.09062163051035639 2.4668941268777607");
|
|
command("create_atoms 1 single -0.03377054097560965 0.20979847489755046 2.078208732038921");
|
|
command("create_atoms 2 single 0.3297325391466579 0.17657587120899895 1.7206328374934152");
|
|
command("create_atoms 3 single 0.6063699309305985 0.04682595158675571 1.2335049647817748");
|
|
command("create_atoms 4 single 0.8003979559814726 -0.364393011459011 0.9884025318908612");
|
|
command("set type 1 mass 3.1575");
|
|
command("set type 2 mass 3.1575");
|
|
command("set type 3 mass 3.1575");
|
|
command("set type 4 mass 3.1575");
|
|
command("mass 1 3.1575");
|
|
command("mass 2 3.1575");
|
|
command("mass 3 3.1575");
|
|
command("mass 4 3.1575");
|
|
command("set atom 1 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 2 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 3 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 4 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 5 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 6 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 7 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 8 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 9 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 10 shape 1.173984503142341 1.173984503142341 1.173984503142341");
|
|
command("set atom 1 quat 0.120438343611269 -0.970540441176996 0.208676441957758 "
|
|
"16.990727782866998");
|
|
command("set atom 2 quat 0.122039415796829 -0.068232256412985 0.990177125658213 "
|
|
"40.001729435287870");
|
|
command(
|
|
"set atom 3 quat 0.052760168698289 0.030943512185297 0.998127679033382 69.627682451632380");
|
|
command("set atom 4 quat -0.037622918613871 0.030623545471522 0.998822664169035 "
|
|
"97.038820280300570");
|
|
command(
|
|
"set atom 5 quat 0.055056042946138 0.077631917807377 0.995460756369964 137.7813218321917");
|
|
command("set atom 6 quat 0.931128471673637 -0.355724722922553 -0.080372201291206 "
|
|
"166.2836226291888");
|
|
command(
|
|
"set atom 7 quat 0.753526078198930 -0.648440397941919 0.108275111595674 200.6802564250672");
|
|
command(
|
|
"set atom 8 quat 0.553942138074214 -0.829580511279186 0.070315595507185 192.0355407659524");
|
|
command("set atom 9 quat -0.373540155765431 0.913070802138105 -0.163613759548524 "
|
|
"171.0789308260751");
|
|
command("set atom 10 quat 0.027515673832457 0.998248649922676 -0.052369080773879 "
|
|
"161.2621224558284");
|
|
command("bond_style oxdna2/fene");
|
|
command("bond_coeff * 2.0 0.25 0.7564");
|
|
command("special_bonds lj 0 1 1");
|
|
command("create_bonds single/bond 1 1 2");
|
|
command("create_bonds single/bond 1 2 3");
|
|
command("create_bonds single/bond 1 3 4");
|
|
command("create_bonds single/bond 1 4 5");
|
|
command("create_bonds single/bond 1 6 7");
|
|
command("create_bonds single/bond 1 7 8");
|
|
command("create_bonds single/bond 1 8 9");
|
|
command("create_bonds single/bond 1 9 10");
|
|
command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk "
|
|
"oxdna2/coaxstk oxdna2/dh");
|
|
command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32");
|
|
command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 "
|
|
"0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
|
|
command(
|
|
"pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
|
|
"0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
|
|
command(
|
|
"pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
|
|
"0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
|
|
command(
|
|
"pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
|
|
"0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
|
|
command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 "
|
|
"1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
|
|
command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 "
|
|
"0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
|
|
command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815");
|
|
END_HIDE_OUTPUT();
|
|
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
ASSERT_EQ(lmp->atom->natoms, 10);
|
|
ASSERT_EQ(lmp->atom->nbonds, 8);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 1);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 10);
|
|
ASSERT_EQ(lmp->atom->nlocal, 10);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->rmass, nullptr);
|
|
ASSERT_EQ(lmp->atom->ellipsoid_flag, 1);
|
|
ASSERT_NE(lmp->atom->ellipsoid, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
ASSERT_NE(lmp->atom->id5p, nullptr);
|
|
|
|
BEGIN_HIDE_OUTPUT();
|
|
command("write_data test_atom_styles.data nocoeff");
|
|
command("clear");
|
|
command("units lj");
|
|
command("dimension 3");
|
|
command("newton on");
|
|
command("boundary p p p");
|
|
command("atom_style hybrid bond ellipsoid oxdna");
|
|
command("atom_modify sort 0 1.0");
|
|
command("neighbor 2.0 bin");
|
|
command("neigh_modify every 1 delay 0 check yes");
|
|
command("read_data test_atom_styles.data");
|
|
command("set type 1 mass 3.1575");
|
|
command("set type 2 mass 3.1575");
|
|
command("set type 3 mass 3.1575");
|
|
command("set type 4 mass 3.1575");
|
|
command("mass 1 3.1575");
|
|
command("mass 2 3.1575");
|
|
command("mass 3 3.1575");
|
|
command("mass 4 3.1575");
|
|
command("bond_style oxdna2/fene");
|
|
command("bond_coeff * 2.0 0.25 0.7564");
|
|
command("special_bonds lj 0 1 1");
|
|
command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk "
|
|
"oxdna2/coaxstk oxdna2/dh");
|
|
command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32");
|
|
command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 "
|
|
"0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
|
|
command(
|
|
"pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
|
|
"0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
|
|
command(
|
|
"pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
|
|
"0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
|
|
command(
|
|
"pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
|
|
"0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
|
|
command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 "
|
|
"1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
|
|
command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 "
|
|
"0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
|
|
command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815");
|
|
|
|
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
|
|
ASSERT_NE(lmp->atom->avec, nullptr);
|
|
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
|
|
|
|
ASSERT_EQ(hybrid->nstyles, 3);
|
|
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond"));
|
|
ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid"));
|
|
ASSERT_THAT(std::string(hybrid->keywords[2]), Eq("oxdna"));
|
|
ASSERT_NE(hybrid->styles[0], nullptr);
|
|
ASSERT_NE(hybrid->styles[1], nullptr);
|
|
ASSERT_NE(hybrid->styles[2], nullptr);
|
|
|
|
ASSERT_EQ(lmp->atom->natoms, 10);
|
|
ASSERT_EQ(lmp->atom->nbonds, 8);
|
|
ASSERT_EQ(lmp->atom->nbondtypes, 1);
|
|
ASSERT_EQ(lmp->atom->nellipsoids, 10);
|
|
ASSERT_EQ(lmp->atom->nlocal, 10);
|
|
ASSERT_EQ(lmp->atom->nghost, 0);
|
|
ASSERT_NE(lmp->atom->nmax, -1);
|
|
ASSERT_EQ(lmp->atom->tag_enable, 1);
|
|
ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);
|
|
ASSERT_EQ(lmp->atom->ntypes, 4);
|
|
ASSERT_EQ(lmp->atom->nextra_grow, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
|
|
ASSERT_EQ(lmp->atom->nextra_store, 0);
|
|
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra_border, nullptr);
|
|
ASSERT_EQ(lmp->atom->extra, nullptr);
|
|
ASSERT_NE(lmp->atom->mass, nullptr);
|
|
ASSERT_NE(lmp->atom->rmass, nullptr);
|
|
ASSERT_EQ(lmp->atom->ellipsoid_flag, 1);
|
|
ASSERT_NE(lmp->atom->ellipsoid, nullptr);
|
|
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
|
|
ASSERT_NE(lmp->atom->id5p, nullptr);
|
|
|
|
auto *x = lmp->atom->x;
|
|
auto *v = lmp->atom->v;
|
|
auto *type = lmp->atom->type;
|
|
auto *ellipsoid = lmp->atom->ellipsoid;
|
|
auto *rmass = lmp->atom->rmass;
|
|
|
|
auto *avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
|
|
auto *bonus = avec->bonus;
|
|
|
|
EXPECT_NEAR(x[GETIDX(1)][0], -0.33741452300167507, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][1], -0.43708835412476305, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(1)][2], 0.6450685042019271, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][0], -0.32142606102826937, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][1], -0.7137743037592722, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(2)][2], 1.1817366147004618, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][0], -0.130363628207774, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][1], -0.9147144801536078, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(3)][2], 1.62581312195109, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][0], 0.16795127962282844, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][1], -0.9808507459807022, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(4)][2], 2.0894908590909003, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][0], 0.46370423490634166, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][1], -0.7803347954883079, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(5)][2], 2.4251986815515827, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][0], -0.4462950185476711, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][1], 0.09062163051035639, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(6)][2], 2.4668941268777607, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(7)][0], -0.03377054097560965, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(7)][1], 0.20979847489755046, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(7)][2], 2.078208732038921, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(8)][0], 0.3297325391466579, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(8)][1], 0.17657587120899895, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(8)][2], 1.7206328374934152, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(9)][0], 0.6063699309305985, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(9)][1], 0.04682595158675571, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(9)][2], 1.2335049647817748, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][0], 0.8003979559814726, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][1], -0.364393011459011, EPSILON);
|
|
EXPECT_NEAR(x[GETIDX(10)][2], 0.9884025318908612, EPSILON);
|
|
|
|
EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON);
|
|
EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON);
|
|
|
|
ASSERT_EQ(type[GETIDX(1)], 1);
|
|
ASSERT_EQ(type[GETIDX(2)], 2);
|
|
ASSERT_EQ(type[GETIDX(3)], 3);
|
|
ASSERT_EQ(type[GETIDX(4)], 4);
|
|
ASSERT_EQ(type[GETIDX(5)], 1);
|
|
ASSERT_EQ(type[GETIDX(6)], 4);
|
|
ASSERT_EQ(type[GETIDX(7)], 1);
|
|
ASSERT_EQ(type[GETIDX(8)], 2);
|
|
ASSERT_EQ(type[GETIDX(9)], 3);
|
|
ASSERT_EQ(type[GETIDX(10)], 4);
|
|
|
|
ASSERT_EQ(ellipsoid[GETIDX(1)], 0);
|
|
ASSERT_EQ(ellipsoid[GETIDX(2)], 1);
|
|
ASSERT_EQ(ellipsoid[GETIDX(3)], 2);
|
|
ASSERT_EQ(ellipsoid[GETIDX(4)], 3);
|
|
ASSERT_EQ(ellipsoid[GETIDX(5)], 4);
|
|
ASSERT_EQ(ellipsoid[GETIDX(6)], 5);
|
|
ASSERT_EQ(ellipsoid[GETIDX(7)], 6);
|
|
ASSERT_EQ(ellipsoid[GETIDX(8)], 7);
|
|
ASSERT_EQ(ellipsoid[GETIDX(9)], 8);
|
|
ASSERT_EQ(ellipsoid[GETIDX(10)], 9);
|
|
|
|
EXPECT_NEAR(rmass[GETIDX(1)], 3.1575, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(2)], 3.1575, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(3)], 3.1575, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(4)], 3.1575, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(5)], 3.1575, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(6)], 3.1575, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(7)], 3.1575, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(8)], 3.1575, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(9)], 3.1575, EPSILON);
|
|
EXPECT_NEAR(rmass[GETIDX(10)], 3.1575, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[0].shape[2], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[1].shape[2], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[2].shape[2], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[3].shape[2], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[4].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[4].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[4].shape[2], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[5].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[5].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[5].shape[2], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[6].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[6].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[6].shape[2], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[7].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[7].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[7].shape[2], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[8].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[8].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[8].shape[2], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[9].shape[0], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[9].shape[1], 0.5869922515711705, EPSILON);
|
|
EXPECT_NEAR(bonus[9].shape[2], 0.5869922515711705, EPSILON);
|
|
|
|
EXPECT_NEAR(bonus[0].quat[0], 0.9890278201757743, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[1], 0.01779228232037064, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[2], -0.14337734159225404, EPSILON);
|
|
EXPECT_NEAR(bonus[0].quat[3], 0.030827642240801516, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[0], 0.939687458852748, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[1], 0.04174166924055095, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[2], -0.023337773785056866, EPSILON);
|
|
EXPECT_NEAR(bonus[1].quat[3], 0.338674565089608, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[0], 0.8210113150655425, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[1], 0.03012140921736572, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[2], 0.017666019956944813, EPSILON);
|
|
EXPECT_NEAR(bonus[2].quat[3], 0.5698429897612057, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[0], 0.6623662858285051, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[1], -0.028186343967346823, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[2], 0.022942552517501488, EPSILON);
|
|
EXPECT_NEAR(bonus[3].quat[3], 0.7482981175276918, EPSILON);
|
|
EXPECT_NEAR(bonus[4].quat[0], 0.3601488726765216, EPSILON);
|
|
EXPECT_NEAR(bonus[4].quat[1], 0.0513614985821682, EPSILON);
|
|
EXPECT_NEAR(bonus[4].quat[2], 0.0724224158335286, EPSILON);
|
|
EXPECT_NEAR(bonus[4].quat[3], 0.9286602067807472, EPSILON);
|
|
EXPECT_NEAR(bonus[5].quat[0], 0.11941234710084649, EPSILON);
|
|
EXPECT_NEAR(bonus[5].quat[1], 0.9244660117493703, EPSILON);
|
|
EXPECT_NEAR(bonus[5].quat[2], -0.35317942248051865, EPSILON);
|
|
EXPECT_NEAR(bonus[5].quat[3], -0.07979711784524246, EPSILON);
|
|
EXPECT_NEAR(bonus[6].quat[0], -0.17949125421205164, EPSILON);
|
|
EXPECT_NEAR(bonus[6].quat[1], 0.7412884899431119, EPSILON);
|
|
EXPECT_NEAR(bonus[6].quat[2], -0.6379094464220707, EPSILON);
|
|
EXPECT_NEAR(bonus[6].quat[3], 0.1065166771202199, EPSILON);
|
|
EXPECT_NEAR(bonus[7].quat[0], -0.10483691088405202, EPSILON);
|
|
EXPECT_NEAR(bonus[7].quat[1], 0.5508895999584645, EPSILON);
|
|
EXPECT_NEAR(bonus[7].quat[2], -0.8250090480220789, EPSILON);
|
|
EXPECT_NEAR(bonus[7].quat[3], 0.06992811634525403, EPSILON);
|
|
EXPECT_NEAR(bonus[8].quat[0], 0.07777239911646, EPSILON);
|
|
EXPECT_NEAR(bonus[8].quat[1], -0.3724087549185288, EPSILON);
|
|
EXPECT_NEAR(bonus[8].quat[2], 0.9103052384821374, EPSILON);
|
|
EXPECT_NEAR(bonus[8].quat[3], -0.1631181963720798, EPSILON);
|
|
EXPECT_NEAR(bonus[9].quat[0], 0.16279109707978262, EPSILON);
|
|
EXPECT_NEAR(bonus[9].quat[1], 0.027148630125149613, EPSILON);
|
|
EXPECT_NEAR(bonus[9].quat[2], 0.9849325709665359, EPSILON);
|
|
EXPECT_NEAR(bonus[9].quat[3], -0.0516705065113425, EPSILON);
|
|
|
|
auto *num_bond = lmp->atom->num_bond;
|
|
auto *bond_type = lmp->atom->bond_type;
|
|
auto *bond_atom = lmp->atom->bond_atom;
|
|
auto *id5p = lmp->atom->id5p;
|
|
|
|
ASSERT_EQ(num_bond[GETIDX(1)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(2)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(3)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(4)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(5)], 0);
|
|
ASSERT_EQ(num_bond[GETIDX(6)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(7)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(8)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(9)], 1);
|
|
ASSERT_EQ(num_bond[GETIDX(10)], 0);
|
|
|
|
ASSERT_EQ(bond_type[GETIDX(1)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(2)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(3)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(4)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(6)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(7)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(8)][0], 1);
|
|
ASSERT_EQ(bond_type[GETIDX(9)][0], 1);
|
|
|
|
ASSERT_EQ(bond_atom[GETIDX(1)][0], 2);
|
|
ASSERT_EQ(bond_atom[GETIDX(2)][0], 3);
|
|
ASSERT_EQ(bond_atom[GETIDX(3)][0], 4);
|
|
ASSERT_EQ(bond_atom[GETIDX(4)][0], 5);
|
|
ASSERT_EQ(bond_atom[GETIDX(6)][0], 7);
|
|
ASSERT_EQ(bond_atom[GETIDX(7)][0], 8);
|
|
ASSERT_EQ(bond_atom[GETIDX(8)][0], 9);
|
|
ASSERT_EQ(bond_atom[GETIDX(9)][0], 10);
|
|
|
|
ASSERT_EQ(id5p[GETIDX(1)], 2);
|
|
ASSERT_EQ(id5p[GETIDX(2)], 3);
|
|
ASSERT_EQ(id5p[GETIDX(3)], 4);
|
|
ASSERT_EQ(id5p[GETIDX(4)], 5);
|
|
ASSERT_EQ(id5p[GETIDX(5)], -1);
|
|
ASSERT_EQ(id5p[GETIDX(6)], 7);
|
|
ASSERT_EQ(id5p[GETIDX(7)], 8);
|
|
ASSERT_EQ(id5p[GETIDX(8)], 9);
|
|
ASSERT_EQ(id5p[GETIDX(9)], 10);
|
|
ASSERT_EQ(id5p[GETIDX(10)], -1);
|
|
|
|
END_HIDE_OUTPUT();
|
|
}
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
int main(int argc, char **argv)
|
|
{
|
|
MPI_Init(&argc, &argv);
|
|
::testing::InitGoogleMock(&argc, argv);
|
|
|
|
// handle arguments passed via environment variable
|
|
if (const char *var = getenv("TEST_ARGS")) {
|
|
auto 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;
|
|
}
|