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add tests for fix set to tests for changing types and charges

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This commit is contained in:
Axel Kohlmeyer
2025-07-02 18:38:37 -04:00
parent 0c68c4d493
commit 76d6117c6f
1 changed files with 84 additions and 0 deletions
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84
unittest/commands/test_set_property.cpp
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@ -247,6 +247,36 @@ TEST_F(SetTest, StylesTypes)
TEST_FAILURE(".*ERROR: Numeric index 9 is out of bounds .1-8.*", command("set type 9 x 0.0"););
TEST_FAILURE(".*ERROR: Invalid range string: 3:10.*", command("set type 3:10 x 0.0"););
TEST_FAILURE(".*ERROR: Could not find set group ID nope.*", command("set group nope x 0.0"););
BEGIN_HIDE_OUTPUT();
command("variable stephalf atom step*0.5+1");
command("variable stepquart atom step*0.25+1");
command("fix one all set 2 0 group all type v_stephalf");
command("fix two all set 2 0 group top type v_stepquart");
command("run 4 post no");
END_HIDE_OUTPUT();
EXPECT_EQ(atom->type[0], 2);
EXPECT_EQ(atom->type[1], 2);
EXPECT_EQ(atom->type[2], 3);
EXPECT_EQ(atom->type[3], 3);
EXPECT_EQ(atom->type[4], 2);
EXPECT_EQ(atom->type[5], 2);
EXPECT_EQ(atom->type[6], 3);
EXPECT_EQ(atom->type[7], 3);
BEGIN_HIDE_OUTPUT();
command("run 4 pre no post no");
END_HIDE_OUTPUT();
EXPECT_EQ(atom->type[0], 3);
EXPECT_EQ(atom->type[1], 3);
EXPECT_EQ(atom->type[2], 5);
EXPECT_EQ(atom->type[3], 5);
EXPECT_EQ(atom->type[4], 3);
EXPECT_EQ(atom->type[5], 3);
EXPECT_EQ(atom->type[6], 5);
EXPECT_EQ(atom->type[7], 5);
TEST_FAILURE(".*ERROR: Fix set command keyword type does not invoke a per-atom variable*",
command("fix three all set 1 0 group all type 1"););
}
TEST_F(SetTest, PosVelCharge)
@ -350,6 +380,60 @@ TEST_F(SetTest, PosVelCharge)
ASSERT_EQ(atom->v[7][0], 1.125);
ASSERT_EQ(atom->v[7][1], 0.28125);
ASSERT_EQ(atom->v[7][2], 0.5);
// trigger generation of ghost atoms
BEGIN_HIDE_OUTPUT();
command("pair_style zero 0.2");
command("pair_coeff * *");
command("mass * 1.0");
command("run 0 post no");
END_HIDE_OUTPUT();
// clear charges on local and ghost atoms
int nlocal = atom->nlocal;
int nall = atom->nlocal + atom->nghost;
for (int i = 0; i < nall; ++i)
atom->q[i] = 0.0;
// use fix set without updating ghosts
BEGIN_HIDE_OUTPUT();
command("variable stephalf atom -0.5*step");
command("variable stepquart atom 0.25*step");
command("fix one all set 2 0 group all charge v_stephalf");
command("fix two all set 2 0 group top charge v_stepquart");
command("run 4 post no");
END_HIDE_OUTPUT();
EXPECT_DOUBLE_EQ(atom->q[0], 1.0);
EXPECT_DOUBLE_EQ(atom->q[1], 1.0);
EXPECT_DOUBLE_EQ(atom->q[2], -2.0);
EXPECT_DOUBLE_EQ(atom->q[3], -2.0);
EXPECT_DOUBLE_EQ(atom->q[4], 1.0);
EXPECT_DOUBLE_EQ(atom->q[5], 1.0);
EXPECT_DOUBLE_EQ(atom->q[6], -2.0);
EXPECT_DOUBLE_EQ(atom->q[7], -2.0);
// confirm that ghost atom charges are unchanged
for (int i = nlocal; i < nall; ++i)
ASSERT_DOUBLE_EQ(atom->q[i], 0.0);
// replace fix set command to variant with updating ghosts
BEGIN_HIDE_OUTPUT();
command("fix one all set 2 1 group all charge v_stephalf");
command("fix two all set 2 1 group top charge v_stepquart");
command("run 4 post no");
END_HIDE_OUTPUT();
EXPECT_DOUBLE_EQ(atom->q[0], 2.0);
EXPECT_DOUBLE_EQ(atom->q[1], 2.0);
EXPECT_DOUBLE_EQ(atom->q[2], -4.0);
EXPECT_DOUBLE_EQ(atom->q[3], -4.0);
EXPECT_DOUBLE_EQ(atom->q[4], 2.0);
EXPECT_DOUBLE_EQ(atom->q[5], 2.0);
EXPECT_DOUBLE_EQ(atom->q[6], -4.0);
EXPECT_DOUBLE_EQ(atom->q[7], -4.0);
// confirm that ghost atom charges are non-zero
for (int i = nlocal; i < nall; ++i)
EXPECT_NE((int)atom->q[i], 0);
}
TEST_F(SetTest, SpinPackage)