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complete testing ellipsoids short of having restart support.

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This commit is contained in:
Axel Kohlmeyer
2020-07-08 21:13:28 -04:00
parent ecc5d3e353
commit 4da8ec39de
1 changed files with 197 additions and 40 deletions
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237
unittest/formats/test_atom_styles.cpp
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@ -12,13 +12,17 @@
------------------------------------------------------------------------- */
#include "atom.h"
#include "atom_vec_body.h"
#include "atom_vec_ellipsoid.h"
#include "atom_vec_line.h"
#include "atom_vec_tri.h"
#include "input.h"
#include "lammps.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cmath>
#include <cstdio>
#include <cstring>
#include <mpi.h>
@ -1360,27 +1364,34 @@ TEST_F(AtomStyleTest, ellipsoid)
ASSERT_EQ(lmp->atom->map_tag_max, -1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("create_box 2 box");
lmp->input->one("create_box 3 box");
lmp->input->one("create_atoms 1 single -2.0 2.0 0.1");
lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1");
lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1");
lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1");
lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1");
lmp->input->one("set type 1 mass 4.0");
lmp->input->one("set type 2 mass 2.4");
lmp->input->one("set type 3 mass 4.4");
lmp->input->one("set type 1 shape 1.0 1.0 1.0");
lmp->input->one("set type 2 shape 3.0 0.8 1.1");
lmp->input->one("set atom 1 quat 1.0 0.0 0.0 0.0");
lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0");
lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0");
lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0");
lmp->input->one("pair_coeff * *");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 4);
ASSERT_EQ(lmp->atom->natoms, 6);
ASSERT_EQ(lmp->atom->nellipsoids, 4);
ASSERT_EQ(lmp->atom->nlocal, 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, 0);
ASSERT_EQ(lmp->atom->ntypes, 2);
ASSERT_EQ(lmp->atom->ntypes, 3);
ASSERT_EQ(lmp->atom->mass, nullptr);
ASSERT_NE(lmp->atom->rmass, nullptr);
@ -1399,25 +1410,27 @@ TEST_F(AtomStyleTest, ellipsoid)
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 4);
ASSERT_EQ(lmp->atom->nlocal, 4);
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, 0);
ASSERT_EQ(lmp->atom->ntypes, 2);
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, 1);
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
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 = (AtomVecEllipsoid *)lmp->atom->avec;
auto bonus = avec->bonus;
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
@ -1432,6 +1445,12 @@ TEST_F(AtomStyleTest, ellipsoid)
ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
@ -1444,10 +1463,31 @@ TEST_F(AtomStyleTest, ellipsoid)
ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
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);
ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5);
ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5);
ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5);
@ -1460,51 +1500,168 @@ TEST_F(AtomStyleTest, ellipsoid)
ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
#if 0
ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[0], sqrt(0.5));
ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[2], sqrt(0.5));
ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[3].quat[0], sqrt(0.5));
ASSERT_DOUBLE_EQ(bonus[3].quat[1], sqrt(5.0 / 30.0));
ASSERT_DOUBLE_EQ(bonus[3].quat[2], sqrt(5.0 / 30.0));
ASSERT_DOUBLE_EQ(bonus[3].quat[3], sqrt(5.0 / 30.0));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("pair_coeff * *");
lmp->input->one("group two id 2:4:2");
lmp->input->one("delete_atoms group two compress no");
lmp->input->one("write_restart test_atom_styles.restart");
lmp->input->one("clear");
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
lmp->input->one("read_restart test_atom_styles.restart");
// lmp->input->one("write_restart test_atom_styles.restart");
// lmp->input->one("clear");
// lmp->input->one("read_restart test_atom_styles.restart");
lmp->input->one("replicate 1 1 2");
lmp->input->one("reset_ids");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 4);
ASSERT_EQ(lmp->atom->nlocal, 4);
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, 0);
ASSERT_EQ(lmp->atom->ntypes, 2);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
ASSERT_EQ(lmp->atom->ntypes, 3);
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
ASSERT_EQ(lmp->atom->map_tag_max, 12);
rmass = lmp->atom->rmass;
omega = lmp->atom->omega;
ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0);
ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 4.0);
ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5);
ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], -1.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], 0.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], 0.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -0.5);
ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], -1.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 0.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0);
#endif
type = lmp->atom->type;
ellipsoid = lmp->atom->ellipsoid;
rmass = lmp->atom->rmass;
avec = (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);
ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4);
ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5);
ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5);
ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5);
ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5);
ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4);
ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55);
ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5);
ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5);
ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5);
ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_ids");
if (!verbose) ::testing::internal::GetCapturedStdout();
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 = (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);
ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(8)], 4.4);
ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5);
ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5);
ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5);
ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5);
ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4);
ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55);
ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5);
ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5);
ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5);
ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159);
}
} // namespace LAMMPS_NS