for (int m = 0; m < dimSize; ++m)
{
EXPECT_FLOAT_DOUBLE_EQ_TOL(
- forces[i][m], refForcesFloat[i][m], refForcesDouble[i][m],
+ forces[i][m],
+ refForcesFloat[i][m],
+ refForcesDouble[i][m],
// Todo: why does the tolerance need to be so low?
gmx::test::relativeToleranceAsFloatingPoint(refForcesDouble[i][m], 5e-5));
}
auto bonds = pickType<HarmonicBondType>(interactions).parameters;
real energy = computeForces(indices, bonds, x, &forces, *pbc);
- EXPECT_FLOAT_DOUBLE_EQ_TOL(energy, refBondEnergyFloat, refBondEnergyDouble,
+ EXPECT_FLOAT_DOUBLE_EQ_TOL(energy,
+ refBondEnergyFloat,
+ refBondEnergyDouble,
gmx::test::relativeToleranceAsFloatingPoint(refBondEnergyDouble, 1e-5));
compareVectors(forces, refBondForcesFloat, refBondForcesDouble);
auto angles = pickType<DefaultAngle>(interactions).parameters;
real energy = computeForces(indices, angles, x, &forces, *pbc);
- EXPECT_FLOAT_DOUBLE_EQ_TOL(energy, refAngleEnergyFloat, refAngleEnergyDouble,
+ EXPECT_FLOAT_DOUBLE_EQ_TOL(energy,
+ refAngleEnergyFloat,
+ refAngleEnergyDouble,
gmx::test::relativeToleranceAsFloatingPoint(refAngleEnergyDouble, 1e-5));
compareVectors(forces, refAngleForcesFloat, refAngleForcesDouble);
auto energies = reduceListedForces(interactions, x, &forces, *pbc);
real totalEnergy = std::accumulate(begin(energies), end(energies), 0.0);
- EXPECT_FLOAT_DOUBLE_EQ_TOL(totalEnergy, refBondEnergyFloat + refAngleEnergyFloat,
+ EXPECT_FLOAT_DOUBLE_EQ_TOL(totalEnergy,
+ refBondEnergyFloat + refAngleEnergyFloat,
refBondEnergyDouble + refAngleEnergyDouble,
gmx::test::relativeToleranceAsFloatingPoint(refBondEnergyDouble, 1e-5));
- compareVectors(forces, refBondForcesFloat + refAngleForcesFloat,
- refBondForcesDouble + refAngleForcesDouble);
+ compareVectors(forces, refBondForcesFloat + refAngleForcesFloat, refBondForcesDouble + refAngleForcesDouble);
}
{
for (size_t i = 0; i < energies.size(); ++i)
{
- EXPECT_REAL_EQ_TOL(energies[i], refEnergies[i],
+ EXPECT_REAL_EQ_TOL(energies[i],
+ refEnergies[i],
gmx::test::relativeToleranceAsFloatingPoint(refEnergies[i], 1e-5));
}
}