def UFormulas(self, Usymbols=None):
"""List of atom displacement formulas with custom parameter symbols.
Usymbols -- list of custom symbols used in formula strings
Return list of atom displacement formula dictionaries per each site.
Formula dictionary keys are from ('U11','U22','U33','U12','U13','U23')
and the values are formatted as {[%g*][Usymbol]|0}, for example:
"U11", "0.5*@37", "0".
"""
if not Usymbols: return list(self.Ueqns)
# check Usymbols
if len(Usymbols) < len(self.Upars):
emsg = "Not enough symbols for %i U parameters" % len(self.Upars)
raise SymmetryError(emsg)
# build translation dictionary
trsmbl = dict(zip(self.UparSymbols(), Usymbols))
def translatesymbol(matchobj):
return trsmbl[matchobj.group(0)]
pat = re.compile(r'\bU\d\d\d+')
rv = []
for eqns in self.Ueqns:
treqns = {}
for smbl, eq in eqns.iteritems():
treqns[smbl] = re.sub(pat, translatesymbol, eq)
rv.append(treqns)
return rv
def positionFormulas(self, xyzsymbols=None):
"""List of position formulas with custom parameter symbols.
xyzsymbols -- list of custom symbols used in formula strings
Return list of coordinate formulas dictionaries. Formulas dictionary
keys are from ("x", "y", "z") and the values are formatted as
[[-]{symbol}] [{+|-}%g], for example: "x0", "-sym", "@7 +0.5", "0.25".
"""
if not xyzsymbols: return list(self.poseqns)
# check xyzsymbols
if len(xyzsymbols) < len(self.pospars):
emsg = ("Not enough symbols for %i position parameters" %
len(self.pospars))
raise SymmetryError(emsg)
# build translation dictionary
trsmbl = dict(zip(self.posparSymbols(), xyzsymbols))
def translatesymbol(matchobj):
return trsmbl[matchobj.group(0)]
pat = re.compile(r'\b[xyz]\d+')
rv = []
for eqns in self.poseqns:
treqns = {}
for smbl, eq in eqns.iteritems():
treqns[smbl] = re.sub(pat, translatesymbol, eq)
rv.append(treqns)
return rv