FENECapped(real _K, real _r0, real _rMax,
real _cutoff, real _caprad)
: K(_K), r0(_r0), rMax(_rMax), caprad(_caprad) {
autoShift = false;
setCutoff(_cutoff);
setAutoShift();
}
VSpherePair(real _epsilon, real _cutoff)
: epsilon(_epsilon) {
autoShift = false;
setCutoff(_cutoff);
preset();
setAutoShift();
}
FENE(real _K, real _r0, real _rMax,
real _cutoff)
: K(_K), r0(_r0), rMax(_rMax) {
autoShift = false;
setCutoff(_cutoff);
setAutoShift();
}
LennardJonesCapped(real _epsilon, real _sigma,
real _cutoff, real _caprad)
: epsilon(_epsilon), sigma(_sigma), caprad(_caprad) {
autoShift = false;
setCutoff(_cutoff);
preset();
setAutoShift();
}
void setParams(int type, real _epsilon, real _sigma, real _sigmaCutoff, real _r0) {
if (params_list.size()<(type+1)) {
params_list.resize(type+1);
}
params_list.at(type).epsilon = _epsilon;
params_list.at(type).sigma = _sigma;
params_list.at(type).sigma3 = _sigma*_sigma*_sigma;
params_list.at(type).sigmaCutoff = _sigmaCutoff;
params_list.at(type).r0 = _r0;
setAutoShift(type);
}
Quartic(real _K, real _r0, real _cutoff) : K(_K), r0(_r0) {
autoShift = false;
setCutoff(_cutoff);
setAutoShift();
}