EXPECT_REAL_EQ_TOL(c12_1, nbfp.getC12(atom1.name(), atom1.name()), gmx::test::defaultRealTolerance());
//! geometric comb rule for c6
- EXPECT_REAL_EQ_TOL(std::sqrt(c6_1 * c6_2), nbfp.getC6(atom1.name(), atom2.name()),
+ EXPECT_REAL_EQ_TOL(std::sqrt(c6_1 * c6_2),
+ nbfp.getC6(atom1.name(), atom2.name()),
gmx::test::defaultRealTolerance());
//! + symmetric pair
- EXPECT_REAL_EQ_TOL(std::sqrt(c6_1 * c6_2), nbfp.getC6(atom2.name(), atom1.name()),
+ EXPECT_REAL_EQ_TOL(std::sqrt(c6_1 * c6_2),
+ nbfp.getC6(atom2.name(), atom1.name()),
gmx::test::defaultRealTolerance());
//! geometric comb rule for c12
- EXPECT_REAL_EQ_TOL(std::sqrt(c12_1 * c12_2), nbfp.getC12(atom1.name(), atom2.name()),
+ EXPECT_REAL_EQ_TOL(std::sqrt(c12_1 * c12_2),
+ nbfp.getC12(atom1.name(), atom2.name()),
gmx::test::defaultRealTolerance());
//! + symmetric par
- EXPECT_REAL_EQ_TOL(std::sqrt(c12_1 * c12_2), nbfp.getC12(atom2.name(), atom1.name()),
+ EXPECT_REAL_EQ_TOL(std::sqrt(c12_1 * c12_2),
+ nbfp.getC12(atom2.name(), atom1.name()),
gmx::test::defaultRealTolerance());
//! explicit pairwise interaction c6
EXPECT_REAL_EQ_TOL(c6comb, nbfp.getC6(atom3.name(), atom2.name()), gmx::test::defaultRealTolerance());
//! explicit pairwise interaction c12
- EXPECT_REAL_EQ_TOL(c12comb, nbfp.getC12(atom2.name(), atom3.name()),
- gmx::test::defaultRealTolerance());
- EXPECT_REAL_EQ_TOL(c12comb, nbfp.getC12(atom3.name(), atom2.name()),
- gmx::test::defaultRealTolerance());
+ EXPECT_REAL_EQ_TOL(
+ c12comb, nbfp.getC12(atom2.name(), atom3.name()), gmx::test::defaultRealTolerance());
+ EXPECT_REAL_EQ_TOL(
+ c12comb, nbfp.getC12(atom3.name(), atom2.name()), gmx::test::defaultRealTolerance());
ParticleType atom4(ParticleTypeName("a4"), Mass(1));
interactions.add(atom3.name(), atom4.name(), C6(1), C12(2));
auto nbfp = interactions.generateTable();
- EXPECT_REAL_EQ_TOL(std::sqrt(c6_3 * c6_4), nbfp.getC6(atom3.name(), atom4.name()),
- gmx::test::defaultRealTolerance());
- EXPECT_REAL_EQ_TOL(std::sqrt(c12_3 * c12_4), nbfp.getC12(atom3.name(), atom4.name()),
- gmx::test::defaultRealTolerance());
- EXPECT_REAL_EQ_TOL(c6_override, nbfp.getC6(atom4.name(), atom5.name()),
+ EXPECT_REAL_EQ_TOL(std::sqrt(c6_3 * c6_4),
+ nbfp.getC6(atom3.name(), atom4.name()),
gmx::test::defaultRealTolerance());
- EXPECT_REAL_EQ_TOL(c12_override, nbfp.getC12(atom4.name(), atom5.name()),
+ EXPECT_REAL_EQ_TOL(std::sqrt(c12_3 * c12_4),
+ nbfp.getC12(atom3.name(), atom4.name()),
gmx::test::defaultRealTolerance());
+ EXPECT_REAL_EQ_TOL(
+ c6_override, nbfp.getC6(atom4.name(), atom5.name()), gmx::test::defaultRealTolerance());
+ EXPECT_REAL_EQ_TOL(
+ c12_override, nbfp.getC12(atom4.name(), atom5.name()), gmx::test::defaultRealTolerance());
}
} // namespace