def setenergy(self):
# sets the u0, r2, torsE, angE from the current configuration
# called when restarting from a checkpoint
Simulation.setenergy(self)
self.Q = energyfunc.nativecontact(
self.r2, Simulation.nativeparam,
Simulation.nsigma2) / Simulation.totnc
self.u0 += QSimulation.k_Qpin * (self.Q - self.Qpin)**2
def setenergy(self):
Simulation.setenergy(self)
self.surfE = energyfunc.csurfenergy(self.coord,
SurfaceSimulation.surface,
Simulation.numbeads,
SurfaceSimulation.nspint,
SurfaceSimulation.surfparam,
SurfaceSimulation.scale)
self.u0 += sum(self.surfE)
def setenergy(self):
# sets the u0, r2, torsE, angE from the current configuration
# called when restarting from a checkpoint
Simulation.setenergy(self)
self.Q = energyfunc.nativecontact(self.r2, Simulation.nativeparam, Simulation.nsigma2) / Simulation.totnc
self.u0 += QSimulation.k_Qpin*(self.Q - self.Qpin)**2
def setenergy(self):
Simulation.setenergy(self)
self.surfE = energyfunc.csurfenergy(self.coord, SurfaceSimulation.surface, Simulation.numbeads, SurfaceSimulation.nspint, SurfaceSimulation.surfparam, SurfaceSimulation.scale)
self.u0 += sum(self.surfE)