refactor compute global/atom to use array of struct

2022-10-05 06:33:08 -04:00
parent 874e1522e7
commit 2bc0825e4a
4 changed files with 203 additions and 224 deletions
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@ -648,7 +648,6 @@ TEST_F(AtomStyleTest, atomic)
    END_HIDE_OUTPUT();
    ASSERT_EQ(lmp->atom->map_tag_max, 16);
    x   = lmp->atom->x;
-    tag = lmp->atom->tag;
    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);