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)
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)