if (numTCoupleGroups_ == 0)
{
- inputRecord_.etc = etcNO;
+ inputRecord_.etc = TemperatureCoupling::No;
for (int i = 0; i < numAtoms_; i++)
{
mdAtoms_.cTC[i] = 0;
}
else
{
- inputRecord_.etc = etcYES;
+ inputRecord_.etc = TemperatureCoupling::Yes;
for (int i = 0; i < numAtoms_; i++)
{
mdAtoms_.cTC[i] = i % numTCoupleGroups_;
if (doPressureCouple_)
{
- inputRecord_.epc = epcPARRINELLORAHMAN;
+ inputRecord_.epc = PressureCoupling::ParrinelloRahman;
inputRecord_.nstpcouple = nstpcouple;
dtPressureCouple_ = inputRecord_.nstpcouple * inputRecord_.delta_t;
}
else
{
- inputRecord_.epc = epcNO;
+ inputRecord_.epc = PressureCoupling::No;
velocityScalingMatrix_[XX][XX] = 1.0;
velocityScalingMatrix_[XX][YY] = 0.0;
velocityScalingMatrix_[XX][ZZ] = 0.0;