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add first tests for compute property/atom

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This commit is contained in:
Axel Kohlmeyer
2022-08-29 23:32:41 -04:00
parent f6b2846b8f
commit 58fcf26581
1 changed files with 124 additions and 69 deletions
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193
unittest/commands/test_set_property.cpp
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@ -17,6 +17,7 @@
#include "compute.h" #include "compute.h"
#include "domain.h" #include "domain.h"
#include "math_const.h" #include "math_const.h"
#include "modify.h"
#include "../testing/core.h" #include "../testing/core.h"
#include "gmock/gmock.h" #include "gmock/gmock.h"
@ -82,7 +83,12 @@ TEST_F(SetTest, NoBoxNoAtoms)
BEGIN_HIDE_OUTPUT(); BEGIN_HIDE_OUTPUT();
command("create_atoms 1 single 0.5 0.5 0.5"); command("create_atoms 1 single 0.5 0.5 0.5");
command("compute 0 all property/atom proc");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
auto compute = lmp->modify->get_compute_by_id("0");
compute->compute_peratom();
ASSERT_EQ(compute->vector_atom[0], 0);
TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x");); TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x"););
TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0");); TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0"););
TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*", TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*",
@ -92,6 +98,11 @@ TEST_F(SetTest, NoBoxNoAtoms)
command("set atom * spin/atom 1.0 1.0 0.0 0.0");); command("set atom * spin/atom 1.0 1.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom/random for atom style atomic.*", TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom/random for atom style atomic.*",
command("set atom * spin/atom/random 436273456 1.0");); command("set atom * spin/atom/random 436273456 1.0"););
TEST_FAILURE(".*ERROR: Illegal compute property/atom command: missing argument.*",
command("compute 1 all property/atom"););
TEST_FAILURE(".*ERROR: Compute property/atom mol is not available.*",
command("compute 1 all property/atom mol"););
} }
TEST_F(SetTest, StylesTypes) TEST_F(SetTest, StylesTypes)
@ -104,7 +115,12 @@ TEST_F(SetTest, StylesTypes)
command("set group top type 2"); command("set group top type 2");
command("set region back type 3"); command("set region back type 3");
command("set region left mol 2"); command("set region left mol 2");
command("compute 1 all property/atom id type mol");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
auto compute = lmp->modify->get_compute_by_id("1");
compute->compute_peratom();
ASSERT_NE(compute, nullptr);
ASSERT_EQ(atom->type[0], 2); ASSERT_EQ(atom->type[0], 2);
ASSERT_EQ(atom->type[1], 2); ASSERT_EQ(atom->type[1], 2);
ASSERT_EQ(atom->type[2], 1); ASSERT_EQ(atom->type[2], 1);
@ -114,6 +130,45 @@ TEST_F(SetTest, StylesTypes)
ASSERT_EQ(atom->type[6], 1); ASSERT_EQ(atom->type[6], 1);
ASSERT_EQ(atom->type[7], 1); ASSERT_EQ(atom->type[7], 1);
ASSERT_EQ(atom->molecule[0], 2);
ASSERT_EQ(atom->molecule[1], 1);
ASSERT_EQ(atom->molecule[2], 2);
ASSERT_EQ(atom->molecule[3], 1);
ASSERT_EQ(atom->molecule[4], 2);
ASSERT_EQ(atom->molecule[5], 1);
ASSERT_EQ(atom->molecule[6], 2);
ASSERT_EQ(atom->molecule[7], 1);
// atom ID
ASSERT_EQ(compute->array_atom[0][0], 1);
ASSERT_EQ(compute->array_atom[1][0], 2);
ASSERT_EQ(compute->array_atom[2][0], 3);
ASSERT_EQ(compute->array_atom[3][0], 4);
ASSERT_EQ(compute->array_atom[4][0], 5);
ASSERT_EQ(compute->array_atom[5][0], 6);
ASSERT_EQ(compute->array_atom[6][0], 7);
ASSERT_EQ(compute->array_atom[7][0], 8);
// atom type
ASSERT_EQ(compute->array_atom[0][1], 2);
ASSERT_EQ(compute->array_atom[1][1], 2);
ASSERT_EQ(compute->array_atom[2][1], 1);
ASSERT_EQ(compute->array_atom[3][1], 1);
ASSERT_EQ(compute->array_atom[4][1], 2);
ASSERT_EQ(compute->array_atom[5][1], 2);
ASSERT_EQ(compute->array_atom[6][1], 1);
ASSERT_EQ(compute->array_atom[7][1], 1);
// mol ID
ASSERT_EQ(compute->array_atom[0][2], 2);
ASSERT_EQ(compute->array_atom[1][2], 1);
ASSERT_EQ(compute->array_atom[2][2], 2);
ASSERT_EQ(compute->array_atom[3][2], 1);
ASSERT_EQ(compute->array_atom[4][2], 2);
ASSERT_EQ(compute->array_atom[5][2], 1);
ASSERT_EQ(compute->array_atom[6][2], 2);
ASSERT_EQ(compute->array_atom[7][2], 1);
BEGIN_HIDE_OUTPUT(); BEGIN_HIDE_OUTPUT();
command("set mol 1 type 4"); command("set mol 1 type 4");
command("set atom 4*7 type 5"); command("set atom 4*7 type 5");
@ -181,14 +236,14 @@ TEST_F(SetTest, PosVelCharge)
command("set group top charge 1.0"); command("set group top charge 1.0");
command("set atom 5*8 charge -1.0"); command("set atom 5*8 charge -1.0");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
EXPECT_EQ(atom->q[0], 1); ASSERT_EQ(atom->q[0], 1);
EXPECT_EQ(atom->q[1], 1); ASSERT_EQ(atom->q[1], 1);
EXPECT_EQ(atom->q[2], 0); ASSERT_EQ(atom->q[2], 0);
EXPECT_EQ(atom->q[3], 0); ASSERT_EQ(atom->q[3], 0);
EXPECT_EQ(atom->q[4], -1); ASSERT_EQ(atom->q[4], -1);
EXPECT_EQ(atom->q[5], -1); ASSERT_EQ(atom->q[5], -1);
EXPECT_EQ(atom->q[6], -1); ASSERT_EQ(atom->q[6], -1);
EXPECT_EQ(atom->q[7], -1); ASSERT_EQ(atom->q[7], -1);
BEGIN_HIDE_OUTPUT(); BEGIN_HIDE_OUTPUT();
command("variable xpos atom 0.5-x"); command("variable xpos atom 0.5-x");
@ -196,55 +251,55 @@ TEST_F(SetTest, PosVelCharge)
command("set atom * x v_xpos y v_ypos z 0.5"); command("set atom * x v_xpos y v_ypos z 0.5");
command("set group all vx v_xpos vy v_ypos vz 0.5"); command("set group all vx v_xpos vy v_ypos vz 0.5");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
EXPECT_EQ(atom->x[0][0], 0.375); ASSERT_EQ(atom->x[0][0], 0.375);
EXPECT_EQ(atom->x[0][1], 0.0625); ASSERT_EQ(atom->x[0][1], 0.0625);
EXPECT_EQ(atom->x[0][2], 0.5); ASSERT_EQ(atom->x[0][2], 0.5);
EXPECT_EQ(atom->x[1][0], -0.625); ASSERT_EQ(atom->x[1][0], -0.625);
EXPECT_EQ(atom->x[1][1], 0.0625); ASSERT_EQ(atom->x[1][1], 0.0625);
EXPECT_EQ(atom->x[1][2], 0.5); ASSERT_EQ(atom->x[1][2], 0.5);
EXPECT_EQ(atom->x[2][0], 0.375); ASSERT_EQ(atom->x[2][0], 0.375);
EXPECT_EQ(atom->x[2][1], 0.5625); ASSERT_EQ(atom->x[2][1], 0.5625);
EXPECT_EQ(atom->x[2][2], 0.5); ASSERT_EQ(atom->x[2][2], 0.5);
EXPECT_EQ(atom->x[3][0], -0.625); ASSERT_EQ(atom->x[3][0], -0.625);
EXPECT_EQ(atom->x[3][1], 0.5625); ASSERT_EQ(atom->x[3][1], 0.5625);
EXPECT_EQ(atom->x[3][2], 0.5); ASSERT_EQ(atom->x[3][2], 0.5);
EXPECT_EQ(atom->x[4][0], 0.375); ASSERT_EQ(atom->x[4][0], 0.375);
EXPECT_EQ(atom->x[4][1], 0.0625); ASSERT_EQ(atom->x[4][1], 0.0625);
EXPECT_EQ(atom->x[4][2], 0.5); ASSERT_EQ(atom->x[4][2], 0.5);
EXPECT_EQ(atom->x[5][0], -0.625); ASSERT_EQ(atom->x[5][0], -0.625);
EXPECT_EQ(atom->x[5][1], 0.0625); ASSERT_EQ(atom->x[5][1], 0.0625);
EXPECT_EQ(atom->x[5][2], 0.5); ASSERT_EQ(atom->x[5][2], 0.5);
EXPECT_EQ(atom->x[6][0], 0.375); ASSERT_EQ(atom->x[6][0], 0.375);
EXPECT_EQ(atom->x[6][1], 0.5625); ASSERT_EQ(atom->x[6][1], 0.5625);
EXPECT_EQ(atom->x[6][2], 0.5); ASSERT_EQ(atom->x[6][2], 0.5);
EXPECT_EQ(atom->x[7][0], -0.625); ASSERT_EQ(atom->x[7][0], -0.625);
EXPECT_EQ(atom->x[7][1], 0.5625); ASSERT_EQ(atom->x[7][1], 0.5625);
EXPECT_EQ(atom->x[7][2], 0.5); ASSERT_EQ(atom->x[7][2], 0.5);
EXPECT_EQ(atom->v[0][0], 0.125); ASSERT_EQ(atom->v[0][0], 0.125);
EXPECT_EQ(atom->v[0][1], 0.03125); ASSERT_EQ(atom->v[0][1], 0.03125);
EXPECT_EQ(atom->v[0][2], 0.5); ASSERT_EQ(atom->v[0][2], 0.5);
EXPECT_EQ(atom->v[1][0], 1.125); ASSERT_EQ(atom->v[1][0], 1.125);
EXPECT_EQ(atom->v[1][1], 0.03125); ASSERT_EQ(atom->v[1][1], 0.03125);
EXPECT_EQ(atom->v[1][2], 0.5); ASSERT_EQ(atom->v[1][2], 0.5);
EXPECT_EQ(atom->v[2][0], 0.125); ASSERT_EQ(atom->v[2][0], 0.125);
EXPECT_EQ(atom->v[2][1], 0.28125); ASSERT_EQ(atom->v[2][1], 0.28125);
EXPECT_EQ(atom->v[2][2], 0.5); ASSERT_EQ(atom->v[2][2], 0.5);
EXPECT_EQ(atom->v[3][0], 1.125); ASSERT_EQ(atom->v[3][0], 1.125);
EXPECT_EQ(atom->v[3][1], 0.28125); ASSERT_EQ(atom->v[3][1], 0.28125);
EXPECT_EQ(atom->v[3][2], 0.5); ASSERT_EQ(atom->v[3][2], 0.5);
EXPECT_EQ(atom->v[4][0], 0.125); ASSERT_EQ(atom->v[4][0], 0.125);
EXPECT_EQ(atom->v[4][1], 0.03125); ASSERT_EQ(atom->v[4][1], 0.03125);
EXPECT_EQ(atom->v[4][2], 0.5); ASSERT_EQ(atom->v[4][2], 0.5);
EXPECT_EQ(atom->v[5][0], 1.125); ASSERT_EQ(atom->v[5][0], 1.125);
EXPECT_EQ(atom->v[5][1], 0.03125); ASSERT_EQ(atom->v[5][1], 0.03125);
EXPECT_EQ(atom->v[5][2], 0.5); ASSERT_EQ(atom->v[5][2], 0.5);
EXPECT_EQ(atom->v[6][0], 0.125); ASSERT_EQ(atom->v[6][0], 0.125);
EXPECT_EQ(atom->v[6][1], 0.28125); ASSERT_EQ(atom->v[6][1], 0.28125);
EXPECT_EQ(atom->v[6][2], 0.5); ASSERT_EQ(atom->v[6][2], 0.5);
EXPECT_EQ(atom->v[7][0], 1.125); ASSERT_EQ(atom->v[7][0], 1.125);
EXPECT_EQ(atom->v[7][1], 0.28125); ASSERT_EQ(atom->v[7][1], 0.28125);
EXPECT_EQ(atom->v[7][2], 0.5); ASSERT_EQ(atom->v[7][2], 0.5);
} }
TEST_F(SetTest, SpinPackage) TEST_F(SetTest, SpinPackage)
@ -261,22 +316,22 @@ TEST_F(SetTest, SpinPackage)
constexpr double vy = 0.5; constexpr double vy = 0.5;
constexpr double vz = -0.1; constexpr double vz = -0.1;
constexpr double norm = 1.0 / sqrt(vx * vx + vy * vy + vz * vz); constexpr double norm = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
EXPECT_EQ(atom->sp[0][0], vx * norm); ASSERT_EQ(atom->sp[0][0], vx * norm);
EXPECT_EQ(atom->sp[0][1], vy * norm); ASSERT_EQ(atom->sp[0][1], vy * norm);
EXPECT_EQ(atom->sp[0][2], vz * norm); ASSERT_EQ(atom->sp[0][2], vz * norm);
EXPECT_EQ(atom->sp[0][3], 0.5); ASSERT_EQ(atom->sp[0][3], 0.5);
EXPECT_EQ(atom->sp[1][0], vx * norm); ASSERT_EQ(atom->sp[1][0], vx * norm);
EXPECT_EQ(atom->sp[1][1], vy * norm); ASSERT_EQ(atom->sp[1][1], vy * norm);
EXPECT_EQ(atom->sp[1][2], vz * norm); ASSERT_EQ(atom->sp[1][2], vz * norm);
EXPECT_EQ(atom->sp[1][3], 0.5); ASSERT_EQ(atom->sp[1][3], 0.5);
EXPECT_NE(atom->sp[7][0], 0.0); ASSERT_NE(atom->sp[7][0], 0.0);
EXPECT_NE(atom->sp[7][1], 0.0); ASSERT_NE(atom->sp[7][1], 0.0);
EXPECT_NE(atom->sp[7][2], 0.0); ASSERT_NE(atom->sp[7][2], 0.0);
EXPECT_EQ(atom->sp[7][3], 0.25); ASSERT_EQ(atom->sp[7][3], 0.25);
for (int i = 2; i < 7; ++i) for (int i = 2; i < 7; ++i)
for (int j = 0; j < 4; ++j) for (int j = 0; j < 4; ++j)
EXPECT_EQ(atom->sp[i][j], 0); ASSERT_EQ(atom->sp[i][j], 0);
TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.1 in set spin/atom command.*", TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.1 in set spin/atom command.*",
command("set atom * spin/atom -0.1 1.0 0.0 0.0");); command("set atom * spin/atom -0.1 1.0 0.0 0.0"););