InteractionOfType::InteractionOfType(gmx::ArrayRef<const int> atoms,
gmx::ArrayRef<const real> params,
const std::string& name) :
- atoms_(atoms.begin(), atoms.end()),
- interactionTypeName_(name)
+ atoms_(atoms.begin(), atoms.end()), interactionTypeName_(name)
{
GMX_RELEASE_ASSERT(
params.size() <= forceParam_.size(),
/* check masses */
check_mol(&sys, wi);
+ if (haveFepPerturbedMassesInSettles(sys))
+ {
+ warning_error(wi,
+ "SETTLE is not implemented for atoms whose mass is perturbed. "
+ "You might instead use normal constraints.");
+ }
+
checkForUnboundAtoms(&sys, bVerbose, wi, logger);
if (EI_DYNAMICS(ir->eI) && ir->eI != IntegrationAlgorithm::BD)
ir->pbcType,
compressibility,
&ir->opts,
- ir->efep != FreeEnergyPerturbationType::No
- ? ir->fepvals->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Fep)]
- [ir->fepvals->init_fep_state]
- : 0,
+ ir->efep != FreeEnergyPerturbationType::No ? ir->fepvals->all_lambda[static_cast<int>(
+ FreeEnergyPerturbationCouplingType::Fep)][ir->fepvals->init_fep_state]
+ : 0,
sys,
wi);
}