std::vector<HarmonicBondType> bonds{ bond1, bond2 };
pickType<HarmonicBondType>(interactions).parameters = bonds;
- HarmonicAngleType angle1(Degrees(100), 100);
- HarmonicAngleType angle2(Degrees(101), 200);
- std::vector<HarmonicAngleType> angles{ angle1, angle2 };
- pickType<HarmonicAngleType>(interactions).parameters = angles;
+ HarmonicAngle angle1(Degrees(100), 100);
+ HarmonicAngle angle2(Degrees(101), 200);
+ std::vector<HarmonicAngle> angles{ angle1, angle2 };
+ pickType<HarmonicAngle>(interactions).parameters = angles;
std::vector<InteractionIndex<HarmonicBondType>> bondIndices{ { 0, 1, 0 }, { 1, 2, 0 }, { 2, 3, 1 } };
pickType<HarmonicBondType>(interactions).indices = std::move(bondIndices);
- std::vector<InteractionIndex<HarmonicAngleType>> angleIndices{ { 0, 1, 2, 0 }, { 1, 2, 3, 1 } };
- pickType<HarmonicAngleType>(interactions).indices = std::move(angleIndices);
+ std::vector<InteractionIndex<HarmonicAngle>> angleIndices{ { 0, 1, 2, 0 }, { 1, 2, 3, 1 } };
+ pickType<HarmonicAngle>(interactions).indices = std::move(angleIndices);
return interactions;
}
EXPECT_EQ(gmx_params->iparams.size(), 4);
EXPECT_EQ(gmx_params->iparams[0].harmonic.rA,
- pickType<HarmonicBondType>(interactions).parameters[0].equilDistance());
+ pickType<HarmonicBondType>(interactions).parameters[0].equilConstant());
EXPECT_REAL_EQ_TOL(gmx_params->iparams[2].harmonic.rA,
- pickType<HarmonicAngleType>(interactions).parameters[0].equilDistance() / DEG2RAD,
+ pickType<HarmonicAngle>(interactions).parameters[0].equilConstant() / DEG2RAD,
gmx::test::defaultRealTolerance());
EXPECT_EQ(idef->il[F_BONDS].iatoms.size(), 9);