def _process_typedef(targetdb, typechar, line):
"""
Process the TYPE_DEFINITION command.
"""
# GES A_P_D BCC_A2 MAGNETIC -1 0.4
tokens = line.replace(',', '').split()
if len(tokens) < 4:
return
keyword = expand_keyword(['DISORDERED_PART', 'MAGNETIC'], tokens[3].upper())[0]
if len(keyword) == 0:
raise ValueError('Unknown keyword: {}'.format(tokens[3]))
if keyword == 'MAGNETIC':
# magnetic model (IHJ model assumed by default)
targetdb.tdbtypedefs[typechar] = {
'ihj_magnetic':[float(tokens[4]), float(tokens[5])]
}
# GES A_P_D L12_FCC DIS_PART FCC_A1
if keyword == 'DISORDERED_PART':
# order-disorder model
targetdb.tdbtypedefs[typechar] = {
'disordered_phase': tokens[4].upper(),
'ordered_phase': tokens[2].upper()
}
if tokens[2].upper() in targetdb.phases:
# Since TDB files do not enforce any kind of ordering
# on the specification of ordered and disordered phases,
# we need to handle the case of when either phase is specified
# first. In this case, we imagine the ordered phase is
# specified first. If the disordered phase is specified
# first, we will have to catch it in _process_phase().
targetdb.phases[tokens[2].upper()].model_hints.update(
targetdb.tdbtypedefs[typechar]
)
def parseImpl(self, instring, loc, doActions=True):
# Find the end of the keyword by searching for an end character
start = loc
endchars = ' ():,'
loc = -1
for charx in endchars:
locx = instring.find(charx, start)
if locx != -1:
# match the end-character closest to the start character
if loc != -1:
loc = min(loc, locx)
else:
loc = locx
# if no end character found, just match the whole thing
if loc == -1:
loc = len(instring)
try:
res = expand_keyword([self.match], instring[start:loc])
if len(res) > 1:
self.errmsg = '{0!r} is ambiguous: matches {1}' \
.format(instring[start:loc], res)
raise ParseException(instring, loc, self.errmsg, self)
# res[0] is the unambiguous expanded keyword
# in principle, res[0] == self.match
return loc, res[0]
except ValueError:
pass
raise ParseException(instring, loc, self.errmsg, self)
def parseImpl(self, instring, loc, doActions=True):
# Find the end of the keyword by searching for an end character
start = loc
endchars = ' ():,'
loc = -1
for charx in endchars:
locx = instring.find(charx, start)
if locx != -1:
# match the end-character closest to the start character
if loc != -1:
loc = min(loc, locx)
else:
loc = locx
# if no end character found, just match the whole thing
if loc == -1:
loc = len(instring)
try:
res = expand_keyword([self.match], instring[start:loc])
if len(res) > 1:
self.errmsg = '{0!r} is ambiguous: matches {1}' \
.format(instring[start:loc], res)
raise ParseException(instring, loc, self.errmsg, self)
# res[0] is the unambiguous expanded keyword
# in principle, res[0] == self.match
return loc, res[0]
except ValueError:
pass
raise ParseException(instring, loc, self.errmsg, self)
def _process_typedef(targetdb, typechar, line):
"""
Process the TYPE_DEFINITION command.
"""
# GES A_P_D BCC_A2 MAGNETIC -1 0.4
tokens = line.replace(',', '').split()
if len(tokens) < 4:
return
keyword = expand_keyword(['DISORDERED_PART', 'MAGNETIC'],
tokens[3].upper())[0]
if len(keyword) == 0:
raise ValueError('Unknown keyword: {}'.format(tokens[3]))
if keyword == 'MAGNETIC':
# magnetic model (IHJ model assumed by default)
targetdb.tdbtypedefs[typechar] = {
'ihj_magnetic': [float(tokens[4]),
float(tokens[5])]
}
# GES A_P_D L12_FCC DIS_PART FCC_A1
if keyword == 'DISORDERED_PART':
# order-disorder model
targetdb.tdbtypedefs[typechar] = {
'disordered_phase': tokens[4].upper(),
'ordered_phase': tokens[2].upper()
}
if tokens[2].upper() in targetdb.phases:
# Since TDB files do not enforce any kind of ordering
# on the specification of ordered and disordered phases,
# we need to handle the case of when either phase is specified
# first. In this case, we imagine the ordered phase is
# specified first. If the disordered phase is specified
# first, we will have to catch it in _process_phase().
targetdb.phases[tokens[2].upper()].model_hints.update(
targetdb.tdbtypedefs[typechar])
def _process_typedef(targetdb, typechar, line):
"""
Process a TYPE_DEFINITION command.
Assumes all phases are entered into the database already and that the
database defines _typechar_map, which defines a map of typechar to the
phases that use it. Any phases that in the typechar dict for this will have
the model_hints updated based on this type definition, regardless of which
phase names may be defined in this TYPE_DEF line.
"""
matching_phases = targetdb._typechar_map[typechar]
del targetdb._typechar_map[typechar]
# GES A_P_D BCC_A2 MAGNETIC -1 0.4
tokens = line.replace(',', '').split()
if len(tokens) < 4:
return
keyword = expand_keyword(['DISORDERED_PART', 'MAGNETIC'],
tokens[3].upper())[0]
if len(keyword) == 0:
raise ValueError('Unknown type definition keyword: {}'.format(
tokens[3]))
if len(matching_phases) == 0:
warnings.warn(
f"The type definition character `{typechar}` in `TYPE_DEFINITION {typechar} {line}` is not used by any phase."
)
if keyword == 'MAGNETIC':
# Magnetic model, both IHJ and Xiong models use these model hints when
# constructing Model instances, despite being prefixed `ihj_magnetic_`
model_hints = {
'ihj_magnetic_afm_factor': float(tokens[4]),
'ihj_magnetic_structure_factor': float(tokens[5])
}
for phase_name in matching_phases:
targetdb.phases[phase_name].model_hints.update(model_hints)
# GES A_P_D L12_FCC DIS_PART FCC_A1
if keyword == 'DISORDERED_PART':
# order-disorder model: since we need to add model_hints to both the
# ordered and disorderd phase, we special case to update the phase
# names defined by the TYPE_DEF, rather than the updating the phases
# with matching typechars.
ordered_phase = tokens[2].upper()
disordered_phase = tokens[4].upper()
hint = {
'ordered_phase': ordered_phase,
'disordered_phase': disordered_phase,
}
if ordered_phase in targetdb.phases:
targetdb.phases[ordered_phase].model_hints.update(hint)
else:
raise ValueError(
f"The {ordered_phase} phase is not in the database, but is defined by: `TYPE_DEFINTION {typechar} {line}`"
)
if disordered_phase in targetdb.phases:
targetdb.phases[disordered_phase].model_hints.update(hint)
else:
raise ValueError(
f"The {disordered_phase} phase is not in the database, but is defined by: `TYPE_DEFINTION {typechar} {line}`"
)
