def isorthogonal(self):
deg90 = np.pi / 2
EPS_deg = 1e-5
if not FT.equal(self.alpha, deg90, EPS_deg):
return False
if not FT.equal(self.beta, deg90, EPS_deg):
return False
if not FT.equal(self.gamma, deg90, EPS_deg):
return False
return True
def iscubic(self):
EPS_a = 1e-4
if not self.isorthogonal():
return False
if not FT.equal(self.a, self.b, EPS_a):
return False
if not FT.equal(self.b, self.c, EPS_a):
return False
return True
def ishcp(self):
deg90 = np.pi / 2
deg120 = np.deg2rad(120)
EPS_deg = 1e-5
EPS_a = 1e-4
if not FT.equal(self.alpha, deg90, EPS_deg):
return False
if not FT.equal(self.beta, deg90, EPS_deg):
return False
if not FT.equal(self.gamma, deg120, EPS_deg):
return False
if not FT.equal(self.a, self.b, EPS_a):
return False
return True
def isdeplicate(peak, peaks, EPS=np.deg2rad(0.05)):
if len(peaks) == 0:
return False
tth, gamma = peak.tth, peak.gamma
for i, p in enumerate(peaks):
if FT.equal(p.tth, tth, EPS) and FT.equal(p.gamma, gamma, EPS):
if peak.intn > p.intn:
logging.debug('%s is excluded because of %s' %
(peak.index.str, p.index.str))
# print('%s is excluded because of %s'%(p.index.str, peak.index.str))
del peaks[i]
else:
logging.debug('%s is excluded because of %s' %
(peak.index.str, p.index.str))
# print('%s is excluded because of %s'%(peak.index.str, p.index.str))
return True
return False
def Gen_hklfamilies(hklrange=(10, 10, 10), lattice=None):
'''
give an array of hklfamilies from given range of index
NOTE:
This is a GENERATOR
'''
if lattice is None:
hkls = Gen_hkls(hklrange=hklrange)
for hkl in hkls:
hklfamily = Familyindex(hkl)
hklfamily.add_sons(hkl)
yield hklfamily
else:
if lattice.LP.iscubic():
for h in range(hklrange[0] + 1):
for k in range(min(h, hklrange[1]) + 1):
for l in range(min(k, hklrange[2]) + 1):
if h == 0 and k == 0 and l == 0:
continue
hklfamily = Familyindex((h, k, l), symmetry='cubic')
if not lattice.isextinct(hklfamily):
yield hklfamily
elif lattice.LP.ishcp():
for h in range(hklrange[0] + 1):
for k in range(min(h, hklrange[1]) + 1):
for l in range(hklrange[2] + 1):
if h == 0 and k == 0 and l == 0:
continue
hklfamily = Familyindex((h, k, l), symmetry='hcp')
if not lattice.isextinct(hklfamily):
yield hklfamily
else:
hkls = FT.tolist(Gen_hkls(hklrange=hklrange, lattice=None))
d_spacing = lattice.D_spacing(hkls)
d_spacing_0 = 0
EPS_d = 1e-5
for hkl, d_spacing in sorted(zip(hkls, d_spacing),
key=lambda x: x[1],
reverse=True):
if FT.equal(d_spacing, d_spacing_0, EPS_d):
hklfamily.add_sons(hkl)
else:
yield hklfamily
hklfamily = Familyindex(hkl)
hklfamily.add_sons(hkl)
yield hklfamily