Beispiel #1
0
      FENECapped(real _K, real _r0, real _rMax,
		   real _cutoff, real _caprad)
        : K(_K), r0(_r0), rMax(_rMax), caprad(_caprad) {
        autoShift = false;
        setCutoff(_cutoff);
        setAutoShift(); 
      }
Beispiel #2
0
      VSpherePair(real _epsilon, real _cutoff)
	: epsilon(_epsilon) {
        autoShift = false;
        setCutoff(_cutoff);
        preset();
        setAutoShift(); 
      }
Beispiel #3
0
      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();
 }