def __init__(self, name, outputdirectory, coord, temp, surf_coord): self.coord = coord self.addsurface(surf_coord) # translates self.coord Simulation.__init__(self, name, outputdirectory, self.coord, temp) # self.coord != coord anymore self.surfE_array = numpy.empty((Simulation.totmoves/Simulation.save + 1,2)) self.surfE_array[0,:] = self.surfE self.moveparam = numpy.array([2., # translation 2., # rotation 10., # bend 10., # torsion 1., # global crankshaft 5.]) # ParRot move self.moveparam = self.moveparam * numpy.pi / 180 * self.T / 300 * 50 / Simulation.numbeads self.energyarray[0] = self.u0 self.trmoves = 0 self.rmoves = 0 self.acceptedtr = 0 self.acceptedr = 0
def __init__(self, name, outputdirectory, coord, temp, surf_coord): self.coord = coord self.addsurface(surf_coord) # translates self.coord Simulation.__init__(self, name, outputdirectory, self.coord, temp) # self.coord != coord anymore self.surfE_array = numpy.empty( (Simulation.totmoves / Simulation.save + 1, 2)) self.surfE_array[0, :] = self.surfE self.moveparam = numpy.array([ 2., # translation 2., # rotation 10., # bend 10., # torsion 1., # global crankshaft 5. ]) # ParRot move self.moveparam = self.moveparam * numpy.pi / 180 * self.T / 300 * 50 / Simulation.numbeads self.energyarray[0] = self.u0 self.trmoves = 0 self.rmoves = 0 self.acceptedtr = 0 self.acceptedr = 0
def __init__(self, name, outputdirectory, coord, temp, Qpin): self.Qpin = Qpin Simulation.__init__(self, name, outputdirectory, coord, temp) self.suffix = '%i_%2.2f' % (int(temp), Qpin)