pull->numUnregisteredExternalPotentials = pull->numCoordinatesWithExternalPotential;
pull->numExternalPotentialsStillToBeAppliedThisStep = 0;
- pull->ePBC = ir->ePBC;
- switch (pull->ePBC)
+ pull->pbcType = ir->pbcType;
+ switch (pull->pbcType)
{
- case epbcNONE: pull->npbcdim = 0; break;
- case epbcXY: pull->npbcdim = 2; break;
+ case PbcType::No: pull->npbcdim = 0; break;
+ case PbcType::XY: pull->npbcdim = 2; break;
default: pull->npbcdim = 3; break;
}
else
{
t_pbc pbc;
- set_pbc(&pbc, ir->ePBC, state->box);
+ set_pbc(&pbc, ir->pbcType, state->box);
initPullComFromPrevStep(cr, pull_work, md, &pbc, state->x.rvec_array());
updatePrevStepPullCom(pull_work, state);
}