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Merge pull request #3698 from yafshar/set-command-type-label

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use of type labels in set commands
This commit is contained in:
Axel Kohlmeyer
2023-03-28 16:07:14 -04:00
committed by GitHub
parent 53c452506f 42fa5b736d
commit 7d5d2b909f
4 changed files with 144 additions and 40 deletions
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47
unittest/commands/test_set_property.cpp
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@ -206,6 +206,16 @@ TEST_F(SetTest, StylesTypes)
sum += (atom->type[i] == 2) ? 1 : 0;
ASSERT_EQ(sum, 4);
BEGIN_HIDE_OUTPUT();
command("labelmap atom 1 C 2 H");
command("set group all type C");
command("set group all type/fraction H 0.5 453246");
END_HIDE_OUTPUT();
sum = 0;
for (int i = 0; i < 8; ++i)
sum += (atom->type[i] == 2) ? 1 : 0;
ASSERT_EQ(sum, 4);
BEGIN_HIDE_OUTPUT();
command("set group all type 1");
command("set group all type/ratio 2 0.5 5784536");
@ -224,6 +234,15 @@ TEST_F(SetTest, StylesTypes)
sum += (atom->type[i] == 2) ? 1 : 0;
ASSERT_EQ(sum, 4);
BEGIN_HIDE_OUTPUT();
command("set group all type C");
command("set group all type/subset H 5 784536");
END_HIDE_OUTPUT();
sum = 0;
for (int i = 0; i < 8; ++i)
sum += (atom->type[i] == 2) ? 1 : 0;
ASSERT_EQ(sum, 5);
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"););
@ -247,6 +266,34 @@ TEST_F(SetTest, PosVelCharge)
ASSERT_EQ(atom->q[6], -1);
ASSERT_EQ(atom->q[7], -1);
BEGIN_HIDE_OUTPUT();
command("labelmap atom 1 C 2 H");
command("set region right type H");
END_HIDE_OUTPUT();
ASSERT_EQ(atom->type[0], 1);
ASSERT_EQ(atom->type[1], 2);
ASSERT_EQ(atom->type[2], 1);
ASSERT_EQ(atom->type[3], 2);
ASSERT_EQ(atom->type[4], 1);
ASSERT_EQ(atom->type[5], 2);
ASSERT_EQ(atom->type[6], 1);
ASSERT_EQ(atom->type[7], 2);
BEGIN_HIDE_OUTPUT();
command("set type C charge 1.25");
command("set type H charge -1.25");
END_HIDE_OUTPUT();
ASSERT_EQ(atom->q[0], 1.25);
ASSERT_EQ(atom->q[1], -1.25);
ASSERT_EQ(atom->q[2], 1.25);
ASSERT_EQ(atom->q[3], -1.25);
ASSERT_EQ(atom->q[4], 1.25);
ASSERT_EQ(atom->q[5], -1.25);
ASSERT_EQ(atom->q[6], 1.25);
ASSERT_EQ(atom->q[7], -1.25);
BEGIN_HIDE_OUTPUT();
command("variable xpos atom 0.5-x");
command("variable ypos atom y*0.5");