int numIterations = 0;
int numErrors = 0;
- cshake(iatom.data(), numConstraints, &numIterations, ShakeTest::maxNumIterations_,
- constrainedDistancesSquared, finalPositions, nullptr, initialDisplacements,
- halfOfReducedMasses, omega_, inverseMasses.data(), distanceSquaredTolerances,
- lagrangianValues, &numErrors);
+ cshake(iatom.data(),
+ numConstraints,
+ &numIterations,
+ ShakeTest::maxNumIterations_,
+ constrainedDistancesSquared,
+ finalPositions,
+ nullptr,
+ initialDisplacements,
+ halfOfReducedMasses,
+ omega_,
+ inverseMasses.data(),
+ distanceSquaredTolerances,
+ lagrangianValues,
+ &numErrors);
std::vector<RVec> finalDisplacements = computeDisplacements(iatom, finalPositions);
std::vector<real> finalDistancesSquared = computeDistancesSquared(finalDisplacements);
+ coordMax * GMX_REAL_EPS);
// Assert that the constrained distances are within the required tolerance
EXPECT_FLOAT_EQ_TOL(std::sqrt(constrainedDistancesSquared[i]),
- std::sqrt(finalDistancesSquared[i]), constraintTolerance);
+ std::sqrt(finalDistancesSquared[i]),
+ constraintTolerance);
}
}