GMX_LOG(logger.info).asParagraph().appendTextFormatted("Using frame at t = %g ps", use_time);
GMX_LOG(logger.info).asParagraph().appendTextFormatted("Starting time for run is %g ps", ir->init_t);
- if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
+ if ((ir->epc != PressureCoupling::No || ir->etc == TemperatureCoupling::NoseHoover) && ener)
{
get_enx_state(ener, use_time, sys->groups, ir, state);
preserve_box_shape(ir, state->box_rel, state->boxv);
}
}
- if (EI_SD(ir->eI) && ir->etc != etcNO)
+ if (EI_SD(ir->eI) && ir->etc != TemperatureCoupling::No)
{
warning_note(wi, "Temperature coupling is ignored with SD integrators.");
}
if (nint_ftype(&sys, mi, F_POSRES) > 0 || nint_ftype(&sys, mi, F_FBPOSRES) > 0)
{
- if (ir->epc == epcPARRINELLORAHMAN || ir->epc == epcMTTK)
+ if (ir->epc == PressureCoupling::ParrinelloRahman || ir->epc == PressureCoupling::Mttk)
{
std::string warningMessage = gmx::formatString(
"You are combining position restraints with %s pressure coupling, which can "
"lead to instabilities. If you really want to combine position restraints with "
"pressure coupling, we suggest to use %s pressure coupling instead.",
- EPCOUPLTYPE(ir->epc),
- EPCOUPLTYPE(epcBERENDSEN));
+ enumValueToString(ir->epc),
+ enumValueToString(PressureCoupling::Berendsen));
warning_note(wi, warningMessage);
}
{
real buffer_temp;
- if (EI_MD(ir->eI) && ir->etc == etcNO)
+ if (EI_MD(ir->eI) && ir->etc == TemperatureCoupling::No)
{
if (bGenVel)
{
buffer_temp = get_max_reference_temp(ir, wi);
}
- if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
+ if (EI_MD(ir->eI) && ir->etc == TemperatureCoupling::No && buffer_temp == 0)
{
/* NVE with initial T=0: we add a fixed ratio to rlist.
* Since we don't actually use verletbuf_tol, we set it to -1
* Note that we can't warn when nsteps=0, since we don't
* know how many steps the user intends to run.
*/
- if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 && ir->nsteps > 0)
+ if (EI_MD(ir->eI) && ir->etc == TemperatureCoupling::No && ir->nstlist > 1 && ir->nsteps > 0)
{
const real driftTolerance = 0.01;
/* We use 2 DOF per atom = 2kT pot+kin energy,
if (ir->bDoAwh)
{
tensor compressibility = { { 0 } };
- if (ir->epc != epcNO)
+ if (ir->epc != PressureCoupling::No)
{
copy_mat(ir->compress, compressibility);
}