def update_energy(self, torschange, angchange, dict):
QSimulation.k_Qpin = dict['k_Qpin']
Simulation.nsigma2 = dict['nsigma2']
Simulation.totnc = dict['totnc']
Simulation.update_energy(self, torschange, angchange, dict)
self.newQ = energyfunc.nativecontact(self.r2new, Simulation.nativeparam, Simulation.nsigma2) / Simulation.totnc
self.u1 += QSimulation.k_Qpin*(self.newQ - self.Qpin)**2
def update_energy(self, torschange, angchange, dict):
Simulation.numbeads = dict['numbeads']
SurfaceSimulation.surface = dict['surface']
SurfaceSimulation.nspint = dict['nspint']
SurfaceSimulation.surfparam = dict['surfparam']
SurfaceSimulation.scale = dict['scale']
Simulation.update_energy(self, torschange, angchange, dict)
self.newsurfE = energyfunc.csurfenergy(self.newcoord, SurfaceSimulation.surface, Simulation.numbeads, SurfaceSimulation.nspint, SurfaceSimulation.surfparam,SurfaceSimulation.scale)
self.u1 += numpy.sum(self.newsurfE)
def update_energy(self, torschange, angchange, dict):
QSimulation.k_Qpin = dict['k_Qpin']
Simulation.nsigma2 = dict['nsigma2']
Simulation.totnc = dict['totnc']
Simulation.update_energy(self, torschange, angchange, dict)
self.newQ = energyfunc.nativecontact(
self.r2new, Simulation.nativeparam,
Simulation.nsigma2) / Simulation.totnc
self.u1 += QSimulation.k_Qpin * (self.newQ - self.Qpin)**2
def update_energy(self, torschange, angchange, dict):
Simulation.numbeads = dict['numbeads']
SurfaceSimulation.surface = dict['surface']
SurfaceSimulation.nspint = dict['nspint']
SurfaceSimulation.surfparam = dict['surfparam']
SurfaceSimulation.scale = dict['scale']
Simulation.update_energy(self, torschange, angchange, dict)
self.newsurfE = energyfunc.csurfenergy(self.newcoord,
SurfaceSimulation.surface,
Simulation.numbeads,
SurfaceSimulation.nspint,
SurfaceSimulation.surfparam,
SurfaceSimulation.scale)
self.u1 += numpy.sum(self.newsurfE)