def test_Uisotropy(self):
"""check isotropy value for ADP-s at specified sites.
"""
sg225 = GetSpaceGroup(225)
corepos = [[0, 0, 0], [0.1, 0.13, 0.17]]
eau = ExpandAsymmetricUnit(sg225, corepos)
self.assertEqual([True, False], eau.Uisotropy)
sc = SymmetryConstraints(sg225, eau.expandedpos)
self.assertEqual(4 * [True] + 192 * [False], sc.Uisotropy)
return
def test_UFormula_g186c_eqxyz(self):
'''Check rotated U formulas at the symmetry positions of c-site in 186.
'''
sg186 = GetSpaceGroup(186)
crules = [
{'U11': 'A', 'U22': 'A', 'U33': 'C',
'U12': 'D', 'U13': 'E', 'U23': '-E'},
{'U11': 'A', 'U22': '2*A-2*D', 'U33': 'C',
'U12': 'A-D', 'U13': 'E', 'U23': '2*E'},
{'U11': '2*A-2*D', 'U22': 'A', 'U33': 'C',
'U12': 'A-D', 'U13': '-2*E', 'U23': '-E'},
{'U11': 'A', 'U22': 'A', 'U33': 'C',
'U12': 'D', 'U13': '-E', 'U23': 'E'},
{'U11': 'A', 'U22': '2*A-2*D', 'U33': 'C',
'U12': 'A-D', 'U13': '-E', 'U23': '-2*E'},
{'U11': '2*A-2*D', 'U22': 'A', 'U33': 'C',
'U12': 'A-D', 'U13': '2*E', 'U23': 'E'},
]
self.assertEqual(6, len(self.g186c.eqxyz))
gc = self.g186c
for idx in range(6):
self.assertEqual(crules[idx], gc.UFormula(gc.eqxyz[idx], 'ABCDEF'))
uiso = numpy.array([[2, 1, 0], [1, 2, 0], [0, 0, 2]])
eau = ExpandAsymmetricUnit(sg186, [gc.xyz], [uiso])
for u in eau.expandedUijs:
du = numpy.linalg.norm((uiso - u).flatten())
self.assertAlmostEqual(0.0, du, 8)
symcon = SymmetryConstraints(sg186, sum(eau.expandedpos, []),
sum(eau.expandedUijs, []))
upd = dict(symcon.Upars)
self.assertEqual(2.0, upd['U110'])
self.assertEqual(2.0, upd['U330'])
self.assertEqual(1.0, upd['U120'])
self.assertEqual(0.0, upd['U130'])
uisod = {'U11' : 2.0, 'U22' : 2.0, 'U33' : 2.0,
'U12' : 1.0, 'U13' : 0.0, 'U23' : 0.0}
for ufms in symcon.UFormulas():
for n, fm in ufms.items():
self.assertEqual(uisod[n], eval(fm, upd))
return
def _constrainXYZs(self, positions):
"""Constrain the positions.
positions -- The coordinates of the scatterers.
"""
from diffpy.Structure.SymmetryUtilities import SymmetryConstraints
sg = self.sg
sgoffset = self.sgoffset
# We do this without ADPs here so we can skip much complication. See
# the _constrainADPs method for details.
g = SymmetryConstraints(sg, positions, sgoffset=sgoffset)
scatterers = self.scatterers
self._xyzpars = BaseSpaceGroupParameters("xyzpars")
# Make proxies to the free xyz parameters
xyznames = [name[:1]+"_"+name[1:] for name, val in g.pospars]
for pname in xyznames:
name, idx = pname.rsplit('_', 1)
idx = int(idx)
par = scatterers[idx].get(name)
newpar = self.__addPar(pname, par)
self._xyzpars.addParameter(newpar)
# Constrain non-free xyz parameters
fpos = g.positionFormulas(xyznames)
for idx, tmp in enumerate(zip(scatterers, fpos)):
scatterer, fp = tmp
# Extract the constraint equation from the formula
for parname, formula in fp.items():
_makeconstraint(parname, formula, scatterer, idx,
self._parameters)
return
def _constrainXYZs(self, positions):
"""Constrain the positions.
positions -- The coordinates of the scatterers.
"""
from diffpy.Structure.SymmetryUtilities import SymmetryConstraints
sg = self.sg
sgoffset = self.sgoffset
# We do this without ADPs here so we can skip much complication. See
# the _constrainADPs method for details.
g = SymmetryConstraints(sg, positions, sgoffset=sgoffset)
scatterers = self.scatterers
self._xyzpars = BaseSpaceGroupParameters("xyzpars")
# Make proxies to the free xyz parameters
xyznames = [name[:1] + "_" + name[1:] for name, val in g.pospars]
for pname in xyznames:
name, idx = pname.rsplit('_', 1)
idx = int(idx)
par = scatterers[idx].get(name)
newpar = self.__addPar(pname, par)
self._xyzpars.addParameter(newpar)
# Constrain non-free xyz parameters
fpos = g.positionFormulas(xyznames)
for idx, tmp in enumerate(zip(scatterers, fpos)):
scatterer, fp = tmp
# Extract the constraint equation from the formula
for parname, formula in fp.items():
_makeconstraint(parname, formula, scatterer, idx,
self._parameters)
return
def test___init__(self):
"""check SymmetryConstraints.__init__()
"""
sg225 = GetSpaceGroup(225)
# initialize from nested lists and arrays from ExpandAsymmetricUnit
eau = ExpandAsymmetricUnit(sg225, [[0, 0, 0]])
sc0 = SymmetryConstraints(sg225, eau.expandedpos)
self.assertEqual(1, len(sc0.coremap))
# initialize from list of arrays of coordinates
poslistarrays = [xyz for xyz in sc0.positions]
sc1 = SymmetryConstraints(sg225, poslistarrays)
self.assertEqual(1, len(sc1.coremap))
# initialize from list of lists of coordinates
poslistlist = [list(xyz) for xyz in poslistarrays]
sc2 = SymmetryConstraints(sg225, poslistlist)
self.assertEqual(1, len(sc2.coremap))
# initialize from nx3 array
posarray = numpy.array(poslistlist)
sc3 = SymmetryConstraints(sg225, posarray)
self.assertEqual(1, len(sc3.coremap))
# finally initialize from a single coordinate
sc4 = SymmetryConstraints(sg225, [0, 0, 0])
self.assertEqual(1, len(sc4.coremap))
return
def test_corepos(self):
"""test_corepos - find positions in the asymmetric unit.
"""
sg225 = GetSpaceGroup(225)
corepos = [[0, 0, 0], [0.1, 0.13, 0.17]]
eau = ExpandAsymmetricUnit(sg225, corepos)
sc = SymmetryConstraints(sg225, eau.expandedpos)
self.assertEqual(2, len(sc.corepos))
self.assertTrue(numpy.all(corepos[0] == sc.corepos[0]))
self.assertTrue(numpy.all(corepos[1] == sc.corepos[1]))
self.assertEqual(2, len(sc.coremap))
mapped_count = sum([len(idcs) for idcs in sc.coremap.values()])
self.assertEqual(len(sc.positions), mapped_count)
self.assertTrue(sc.coremap[0] == range(4))
self.assertTrue(sc.coremap[4] == range(4, 4 + 192))
return
def test_UparValues(self):
"""check SymmetryConstraints.UparValues()
"""
places = 12
sg1 = GetSpaceGroup(1)
sg225 = GetSpaceGroup(225)
pos = [[0, 0, 0]]
Uijs = [[[0.1, 0.4, 0.5], [0.4, 0.2, 0.6], [0.5, 0.6, 0.3]]]
sc1 = SymmetryConstraints(sg1, pos, Uijs)
duv = 0.1 * numpy.arange(1, 7) - sc1.UparValues()
self.assertAlmostEqual(0, max(numpy.fabs(duv)), places)
sc225 = SymmetryConstraints(sg225, pos, Uijs)
self.assertEqual(1, len(sc225.UparValues()))
self.assertAlmostEqual(0.2, sc225.UparValues()[0], places)
return
def test_UparSymbols(self):
"""check SymmetryConstraints.UparSymbols()
"""
sg1 = GetSpaceGroup(1)
sg225 = GetSpaceGroup(225)
pos = [[0, 0, 0]]
Uijs = numpy.zeros((1, 3, 3))
sc1 = SymmetryConstraints(sg1, pos, Uijs)
self.assertEqual(6, len(sc1.UparSymbols()))
sc225 = SymmetryConstraints(sg225, pos, Uijs)
self.assertEqual(['U110'], sc225.UparSymbols())
return
def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag,
sgoffset=[0,0,0]):
"""Generate symmetry constraints for positions and thermal factors.
Both positions and thermal factors may get corrected to reflect
space group symmetry. Old positional and thermal constraints get
erased. New parameter indices start at fist decade after the last
used parameter.
spacegroup -- instance of Structure.SpaceGroup
indices -- list of integer indices of atoms to be expanded
posflag -- required bool flag for constraining positions
Uijflag -- required bool flag for Uij constrainment
sgoffset -- optional offset of space group origin [0,0,0]
"""
if not posflag and not Uijflag: return
# need to do something
from diffpy.Structure.SymmetryUtilities import SymmetryConstraints
# get unique sorted indices
tobeconstrained = dict.fromkeys(indices)
uindices = tobeconstrained.keys()
uindices.sort()
# remove old constraints
pospat = re.compile(r'^([xyz])\((\d+)\)')
Uijpat = re.compile(r'^(u11|u22|u33|u12|u13|u23)\((\d+)\)')
for var in self.constraints.keys():
mpos = posflag and pospat.match(var)
mUij = Uijflag and Uijpat.match(var)
if mpos and (int(mpos.group(2)) - 1) in tobeconstrained:
del self.constraints[var]
elif mUij and (int(mUij.group(2)) - 1) in tobeconstrained:
del self.constraints[var]
# find the largest used parameter index; pidxused must have an element
pidxused = [i for i in self.owner.updateParameters()] + [0]
# new parameters will start at the next decade
parzeroidx = 10*(max(pidxused)/10) + 10
# dictionary of parameter indices and their values
newparvalues = {}
selatoms = [self.initial[i] for i in uindices]
selpos = [a.xyz for a in selatoms]
selUijs = [a.U for a in selatoms]
symcon = SymmetryConstraints(spacegroup, selpos, selUijs,
sgoffset=sgoffset, eps=self.symposeps)
# deal with positions
if posflag:
# fix positions:
for a, xyz in zip(selatoms, symcon.positions): a.xyz = xyz
possymbols, parvalues = _makeParNames(symcon.pospars, parzeroidx)
newparvalues.update(parvalues)
eqns = symcon.positionFormulasPruned(possymbols)
for aidx, eq in zip(uindices, eqns):
siteidx = aidx + 1
for barevar, formula in eq.items():
var = barevar + "(%i)" % siteidx
self.constraints[var] = Constraint(formula)
# deal with temperature factors
if Uijflag:
# fix thermals
for a, Uij in zip(selatoms, symcon.Uijs): a.U = Uij
Usymbols, parvalues = _makeParNames(symcon.Upars, parzeroidx)
newparvalues.update(parvalues)
eqns = symcon.UFormulasPruned(Usymbols)
for aidx, eq in zip(uindices, eqns):
siteidx = aidx + 1
for barevar, formula in eq.items():
# keys in formula dictionary are uppercase
var = barevar.lower() + "(%i)" % siteidx
self.constraints[var] = Constraint(formula)
# update parameter values in parent Fitting
self.owner.updateParameters()
for pidx, pvalue in newparvalues.iteritems():
parobj = self.owner.parameters[pidx]
parobj.setInitial(pvalue)
# and finally remember this space group
self.initial.pdffit["spcgr"] = spacegroup.short_name
self.initial.pdffit["sgoffset"] = list(sgoffset)
return
def _constrainADPs(self, positions):
"""Constrain the ADPs.
positions -- The coordinates of the scatterers.
"""
from diffpy.Structure.SymmetryUtilities import stdUsymbols
from diffpy.Structure.SymmetryUtilities import SymmetryConstraints
if not self.constrainadps: return
sg = self.sg
sgoffset = self.sgoffset
scatterers = self.scatterers
isosymbol = self.isosymbol
adpsymbols = self.adpsymbols
adpmap = dict(zip(stdUsymbols, adpsymbols))
self._adppars = BaseSpaceGroupParameters("adppars")
# Prepare ADPs. Note that not all scatterers have constrainable ADPs.
# For example, MoleculeParSet from objcryststructure does not. We
# discard those.
nonadps = []
Uijs = []
for sidx, scatterer in enumerate(scatterers):
pars = [scatterer.get(symb) for symb in adpsymbols]
if None in pars:
nonadps.append(sidx)
continue
Uij = numpy.zeros((3, 3), dtype=float)
for idx, par in enumerate(pars):
i, j = _idxtoij[idx]
Uij[i, j] = Uij[j, i] = par.getValue()
Uijs.append(Uij)
# Discard any positions for the nonadps
positions = list(positions)
nonadps.reverse()
[positions.pop(idx) for idx in nonadps]
# Now we can create symmetry constraints without having to worry about
# the nonadps
g = SymmetryConstraints(sg, positions, Uijs, sgoffset=sgoffset)
adpnames = [adpmap[name[:3]] + "_" + name[3:] for name, val in g.Upars]
# Make proxies to the free adp parameters. We start by filtering out
# the isotropic ones so we can use the isotropic parameter.
isoidx = []
isonames = []
for pname in adpnames:
name, idx = pname.rsplit('_', 1)
idx = int(idx)
# Check for isotropic ADPs
scatterer = scatterers[idx]
if isosymbol and g.Uisotropy[idx] and idx not in isoidx:
isoidx.append(idx)
par = scatterer.get(isosymbol)
if par is not None:
parname = "%s_%i" % (isosymbol, idx)
newpar = self.__addPar(parname, par)
self._adppars.addParameter(newpar)
isonames.append(newpar.name)
else:
par = scatterer.get(name)
if par is not None:
newpar = self.__addPar(pname, par)
self._adppars.addParameter(newpar)
# Constrain dependent isotropics
for idx, isoname in zip(isoidx[:], isonames):
for j in g.coremap[idx]:
if j == idx: continue
isoidx.append(j)
scatterer = scatterers[j]
scatterer.constrain(isosymbol, isoname, ns=self._parameters)
fadp = g.UFormulas(adpnames)
# Constrain dependent anisotropics. We use the fact that an
# anisotropic cannot be dependent on an isotropic.
for idx, tmp in enumerate(zip(scatterers, fadp)):
if idx in isoidx: continue
scatterer, fa = tmp
# Extract the constraint equation from the formula
for stdparname, formula in fa.items():
pname = adpmap[stdparname]
_makeconstraint(pname, formula, scatterer, idx,
self._parameters)
def applySymmetryConstraints(self,
spacegroup,
indices,
posflag,
Uijflag,
sgoffset=[0, 0, 0]):
"""Generate symmetry constraints for positions and thermal factors.
Both positions and thermal factors may get corrected to reflect
space group symmetry. Old positional and thermal constraints get
erased. New parameter indices start at fist decade after the last
used parameter.
spacegroup -- instance of Structure.SpaceGroup
indices -- list of integer indices of atoms to be expanded
posflag -- required bool flag for constraining positions
Uijflag -- required bool flag for Uij constrainment
sgoffset -- optional offset of space group origin [0,0,0]
"""
if not posflag and not Uijflag: return
# need to do something
from diffpy.Structure.SymmetryUtilities import SymmetryConstraints
# get unique sorted indices
tobeconstrained = dict.fromkeys(indices)
uindices = tobeconstrained.keys()
uindices.sort()
# remove old constraints
pospat = re.compile(r'^([xyz])\((\d+)\)')
Uijpat = re.compile(r'^(u11|u22|u33|u12|u13|u23)\((\d+)\)')
for var in self.constraints.keys():
mpos = posflag and pospat.match(var)
mUij = Uijflag and Uijpat.match(var)
if mpos and (int(mpos.group(2)) - 1) in tobeconstrained:
del self.constraints[var]
elif mUij and (int(mUij.group(2)) - 1) in tobeconstrained:
del self.constraints[var]
# find the largest used parameter index; pidxused must have an element
pidxused = [i for i in self.owner.updateParameters()] + [0]
# new parameters will start at the next decade
parzeroidx = 10 * (max(pidxused) / 10) + 10
# dictionary of parameter indices and their values
newparvalues = {}
selatoms = [self.initial[i] for i in uindices]
selpos = [a.xyz for a in selatoms]
selUijs = [a.U for a in selatoms]
symcon = SymmetryConstraints(spacegroup,
selpos,
selUijs,
sgoffset=sgoffset,
eps=self.symposeps)
# deal with positions
if posflag:
# fix positions:
for a, xyz in zip(selatoms, symcon.positions):
a.xyz = xyz
possymbols, parvalues = _makeParNames(symcon.pospars, parzeroidx)
newparvalues.update(parvalues)
eqns = symcon.positionFormulasPruned(possymbols)
for aidx, eq in zip(uindices, eqns):
siteidx = aidx + 1
for barevar, formula in eq.items():
var = barevar + "(%i)" % siteidx
self.constraints[var] = Constraint(formula)
# deal with temperature factors
if Uijflag:
# fix thermals
for a, Uij in zip(selatoms, symcon.Uijs):
a.U = Uij
Usymbols, parvalues = _makeParNames(symcon.Upars, parzeroidx)
newparvalues.update(parvalues)
eqns = symcon.UFormulasPruned(Usymbols)
for aidx, eq in zip(uindices, eqns):
siteidx = aidx + 1
for barevar, formula in eq.items():
# keys in formula dictionary are uppercase
var = barevar.lower() + "(%i)" % siteidx
self.constraints[var] = Constraint(formula)
# update parameter values in parent Fitting
self.owner.updateParameters()
for pidx, pvalue in newparvalues.iteritems():
parobj = self.owner.parameters[pidx]
parobj.setInitial(pvalue)
# and finally remember this space group
self.initial.pdffit["spcgr"] = spacegroup.short_name
self.initial.pdffit["sgoffset"] = list(sgoffset)
return
