def setUp(self):
current_dir = os.path.dirname(__file__)
xyz, hs_radii, rattlers = read_xyzdr(current_dir +
"/_hswca20_min2.xyzdr")
sca = 0.205071132088
boxv = [6.26533756282, 6.26533756282, 6.26533756282]
self.pot = _hs_wca_cpp.HS_WCA(eps=1,
sca=sca,
radii=hs_radii,
boxvec=boxv,
distance_method=Distance.PERIODIC)
self.natoms = 20
result = minimize(xyz, self.pot)
self.xmin = result[0] # xyz
self.Emin = result[1] # self.pot.getEnergy(self.xmin)
self.xrandom = np.random.uniform(-1, 1, len(xyz)) * 1e-2
def setUp(self):
current_dir = os.path.dirname(__file__)
xyz, hs_radii, rattlers = read_xyzdr(current_dir +
"/_hswca20_shear_min.xyzdr")
sca = 0.1186889420813968
boxv = [5.5295418812871766, 5.5295418812871766, 5.5295418812871766]
shear = 0.1
self.pot = _hs_wca_cpp.HS_WCA(eps=1,
sca=sca,
radii=hs_radii,
boxvec=boxv,
distance_method=Distance.LEES_EDWARDS,
pot_kwargs={'shear': 0.0})
self.natoms = 20
result = minimize(xyz, self.pot)
self.xmin = result[0] # xyz
self.Emin = result[1] # self.pot.getEnergy(self.xmin)
self.xrandom = np.random.uniform(-1, 1, len(xyz)) * 1e-2