def reindex(hklin, hklout, change_of_basis_op, space_group=None):
if not isinstance(change_of_basis_op, sgtbx.change_of_basis_op):
change_of_basis_op = sgtbx.change_of_basis_op(
str(clean_reindex_operator(change_of_basis_op)))
if space_group is not None and not isinstance(space_group,
sgtbx.space_group):
space_group = sgtbx.space_group_info(str(space_group)).group()
mtz_obj = iotbx.mtz.object(file_name=hklin)
original_index_miller_indices = mtz_obj.extract_original_index_miller_indices(
)
reindexed_miller_indices = change_of_basis_op.apply(
original_index_miller_indices)
if space_group is not None:
mtz_obj.set_space_group(space_group)
mtz_obj.replace_original_index_miller_indices(reindexed_miller_indices)
mtz_obj.write(hklout)
def decide_pointgroup(self):
'''Decide on the correct pointgroup for hklin.'''
if not self._xdsin:
self.check_hklin()
self.set_task('Computing the correct pointgroup for %s' % \
self.get_hklin())
else:
Debug.write('Pointless using XDS input file %s' % \
self._xdsin)
self.set_task('Computing the correct pointgroup for %s' % \
self.get_xdsin())
# FIXME this should probably be a standard CCP4 keyword
if self._xdsin:
self.add_command_line('xdsin')
self.add_command_line(self._xdsin)
self.add_command_line('xmlout')
self.add_command_line('%d_pointless.xml' % self.get_xpid())
if self._hklref:
self.add_command_line('hklref')
self.add_command_line(self._hklref)
self.start()
self.input('systematicabsences off')
self.input('setting symmetry-based')
if self._hklref:
from xia2.Handlers.Phil import PhilIndex
dev = PhilIndex.params.xia2.settings.developmental
if dev.pointless_tolerance > 0.0:
self.input('tolerance %f' % dev.pointless_tolerance)
# may expect more %age variation for small molecule data
if Flags.get_small_molecule() and self._hklref:
self.input('tolerance 5.0')
if Flags.get_small_molecule():
self.input('chirality nonchiral')
if self._input_laue_group:
self.input('lauegroup %s' % self._input_laue_group)
self.close_wait()
# check for errors
self.check_for_errors()
# check for fatal errors
output = self.get_all_output()
for j, record in enumerate(output):
if 'FATAL ERROR message:' in record:
raise RuntimeError, 'Pointless error: %s' % output[j+1].strip()
hklin_spacegroup = ''
hklin_lattice = ''
for o in self.get_all_output():
if 'Spacegroup from HKLIN file' in o:
# hklin_spacegroup = o.split(':')[-1].strip()
hklin_spacegroup = spacegroup_name_xHM_to_old(
o.replace(
'Spacegroup from HKLIN file :', '').strip())
hklin_lattice = Syminfo.get_lattice(hklin_spacegroup)
if 'No alternative indexing possible' in o:
# then the XML file will be broken - no worries...
self._pointgroup = hklin_spacegroup
self._confidence = 1.0
self._totalprob = 1.0
self._reindex_matrix = [1.0, 0.0, 0.0,
0.0, 1.0, 0.0,
0.0, 0.0, 1.0]
self._reindex_operator = 'h,k,l'
return 'ok'
if '**** Incompatible symmetries ****' in o:
raise RuntimeError, \
'reindexing against a reference with different symmetry'
if '***** Stopping because cell discrepancy between files' in o:
raise RuntimeError, 'incompatible unit cells between data sets'
if 'L-test suggests that the data may be twinned' in o:
self._probably_twinned = True
# parse the XML file for the information I need...
xml_file = os.path.join(self.get_working_directory(),
'%d_pointless.xml' % self.get_xpid())
mend_pointless_xml(xml_file)
# catch the case sometimes on ppc mac where pointless adds
# an extra .xml on the end...
if not os.path.exists(xml_file) and \
os.path.exists('%s.xml' % xml_file):
xml_file = '%s.xml' % xml_file
if not self._hklref:
dom = xml.dom.minidom.parse(xml_file)
try:
best = dom.getElementsByTagName('BestSolution')[0]
except IndexError, e:
raise RuntimeError, 'error getting solution from pointless'
self._pointgroup = best.getElementsByTagName(
'GroupName')[0].childNodes[0].data
self._confidence = float(best.getElementsByTagName(
'Confidence')[0].childNodes[0].data)
self._totalprob = float(best.getElementsByTagName(
'TotalProb')[0].childNodes[0].data)
self._reindex_matrix = map(float, best.getElementsByTagName(
'ReindexMatrix')[0].childNodes[0].data.split())
self._reindex_operator = clean_reindex_operator(
best.getElementsByTagName(
'ReindexOperator')[0].childNodes[0].data.strip())
raise RuntimeError, 'error finding HKLREF pointgroup'
self._pointgroup = hklref_pointgroup
self._confidence = 1.0
self._totalprob = 1.0
if best:
index = best.getElementsByTagName('Index')[0]
self._reindex_matrix = map(float,
index.getElementsByTagName(
'ReindexMatrix')[0].childNodes[0].data.split())
self._reindex_operator = clean_reindex_operator(
index.getElementsByTagName(
'ReindexOperator')[0].childNodes[0].data.strip())
else:
# no alternative indexing is possible so just
# assume the default...
self._reindex_matrix = [1.0, 0.0, 0.0,
0.0, 1.0, 0.0,
0.0, 0.0, 1.0]
self._reindex_operator = 'h,k,l'
if not self._input_laue_group and not self._hklref:
scorelist = dom.getElementsByTagName('LaueGroupScoreList')[0]
def decide_pointgroup(self, ignore_errors=False, batches=None):
"""Decide on the correct pointgroup for hklin."""
if not self._xdsin:
self.check_hklin()
self.set_task(
"Computing the correct pointgroup for %s" % self.get_hklin()
)
else:
Debug.write("Pointless using XDS input file %s" % self._xdsin)
self.set_task(
"Computing the correct pointgroup for %s" % self.get_xdsin()
)
# FIXME this should probably be a standard CCP4 keyword
if self._xdsin:
self.add_command_line("xdsin")
self.add_command_line(self._xdsin)
self.add_command_line("xmlout")
self.add_command_line("%d_pointless.xml" % self.get_xpid())
if self._hklref:
self.add_command_line("hklref")
self.add_command_line(self._hklref)
self.start()
if self._allow_out_of_sequence_files:
self.input("allow outofsequencefiles")
# https://github.com/xia2/xia2/issues/125 pass in run limits for this
# HKLIN file - prevents automated RUN determination from causing errors
if batches:
self.input("run 1 batch %d to %d" % tuple(batches))
self.input("systematicabsences off")
self.input("setting symmetry-based")
if self._hklref:
dev = PhilIndex.params.xia2.settings.developmental
if dev.pointless_tolerance > 0.0:
self.input("tolerance %f" % dev.pointless_tolerance)
# may expect more %age variation for small molecule data
if PhilIndex.params.xia2.settings.small_molecule:
if self._hklref:
self.input("tolerance 5.0")
if PhilIndex.params.xia2.settings.symmetry.chirality is not None:
self.input(
"chirality %s" % PhilIndex.params.xia2.settings.symmetry.chirality
)
if self._input_laue_group:
self.input("lauegroup %s" % self._input_laue_group)
self.close_wait()
# check for errors
self.check_for_errors()
# check for fatal errors
output = self.get_all_output()
fatal_error = False
for j, record in enumerate(output):
if "FATAL ERROR message:" in record:
if ignore_errors:
fatal_error = True
else:
raise RuntimeError(
"Pointless error: %s" % output[j + 1].strip()
)
if (
"Resolution range of Reference data and observed data do not"
in record
and ignore_errors
):
fatal_error = True
if "All reflection pairs rejected" in record and ignore_errors:
fatal_error = True
if (
"Reference data and observed data do not overlap" in record
and ignore_errors
):
fatal_error = True
hklin_spacegroup = ""
# split loop - first seek hklin symmetry then later look for everything
# else
for o in self.get_all_output():
if "Spacegroup from HKLIN file" in o:
hklin_spacegroup = spacegroup_name_xHM_to_old(
o.replace("Spacegroup from HKLIN file :", "").strip()
)
if "Space group from HKLREF file" in o:
hklref_spacegroup = spacegroup_name_xHM_to_old(
o.replace("Space group from HKLREF file :", "").strip()
)
# https://github.com/xia2/xia2/issues/115
if fatal_error:
assert hklref_spacegroup
self._pointgroup = hklref_spacegroup
self._confidence = 1.0
self._totalprob = 1.0
self._reindex_matrix = [1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0]
self._reindex_operator = "h,k,l"
return "ok"
for o in self.get_all_output():
if "No alternative indexing possible" in o:
# then the XML file will be broken - no worries...
self._pointgroup = hklin_spacegroup
self._confidence = 1.0
self._totalprob = 1.0
self._reindex_matrix = [1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0]
self._reindex_operator = "h,k,l"
return "ok"
if "**** Incompatible symmetries ****" in o:
raise RuntimeError(
"reindexing against a reference with different symmetry"
)
if "***** Stopping because cell discrepancy between files" in o:
raise RuntimeError("incompatible unit cells between data sets")
if "L-test suggests that the data may be twinned" in o:
self._probably_twinned = True
# parse the XML file for the information I need...
xml_file = os.path.join(
self.get_working_directory(), "%d_pointless.xml" % self.get_xpid()
)
mend_pointless_xml(xml_file)
# catch the case sometimes on ppc mac where pointless adds
# an extra .xml on the end...
if not os.path.exists(xml_file) and os.path.exists("%s.xml" % xml_file):
xml_file = "%s.xml" % xml_file
if not self._hklref:
dom = xml.dom.minidom.parse(xml_file)
try:
best = dom.getElementsByTagName("BestSolution")[0]
except IndexError:
raise RuntimeError("error getting solution from pointless")
self._pointgroup = (
best.getElementsByTagName("GroupName")[0].childNodes[0].data
)
self._confidence = float(
best.getElementsByTagName("Confidence")[0].childNodes[0].data
)
self._totalprob = float(
best.getElementsByTagName("TotalProb")[0].childNodes[0].data
)
self._reindex_matrix = map(
float,
best.getElementsByTagName("ReindexMatrix")[0]
.childNodes[0]
.data.split(),
)
self._reindex_operator = clean_reindex_operator(
best.getElementsByTagName("ReindexOperator")[0]
.childNodes[0]
.data.strip()
)
else:
# if we have provided a HKLREF input then the xml output
# is changed...
# FIXME in here, need to check if there is the legend
# "No possible alternative indexing" in the standard
# output, as this will mean that the index scores are
# not there... c/f oppf1314, with latest pointless build
# 1.2.14.
dom = xml.dom.minidom.parse(xml_file)
try:
best = dom.getElementsByTagName("IndexScores")[0]
except IndexError:
Debug.write("Reindex not found in xml output")
# check for this legend then
found = False
for record in self.get_all_output():
if "No possible alternative indexing" in record:
found = True
if not found:
raise RuntimeError("error finding solution")
best = None
hklref_pointgroup = ""
# FIXME need to get this from the reflection file HKLREF
reflection_file_elements = dom.getElementsByTagName("ReflectionFile")
for rf in reflection_file_elements:
stream = rf.getAttribute("stream")
if stream == "HKLREF":
hklref_pointgroup = (
rf.getElementsByTagName("SpacegroupName")[0]
.childNodes[0]
.data.strip()
)
# Chatter.write('HKLREF pointgroup is %s' % \
# hklref_pointgroup)
if hklref_pointgroup == "":
raise RuntimeError("error finding HKLREF pointgroup")
self._pointgroup = hklref_pointgroup
self._confidence = 1.0
self._totalprob = 1.0
if best:
index = best.getElementsByTagName("Index")[0]
self._reindex_matrix = map(
float,
index.getElementsByTagName("ReindexMatrix")[0]
.childNodes[0]
.data.split(),
)
self._reindex_operator = clean_reindex_operator(
index.getElementsByTagName("ReindexOperator")[0]
.childNodes[0]
.data.strip()
)
else:
# no alternative indexing is possible so just
# assume the default...
self._reindex_matrix = [1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0]
self._reindex_operator = "h,k,l"
if not self._input_laue_group and not self._hklref:
scorelist = dom.getElementsByTagName("LaueGroupScoreList")[0]
scores = scorelist.getElementsByTagName("LaueGroupScore")
for s in scores:
lauegroup = (
s.getElementsByTagName("LaueGroupName")[0].childNodes[0].data
)
netzc = float(
s.getElementsByTagName("NetZCC")[0].childNodes[0].data
)
# record this as a possible lattice if its Z score is positive
lattice = lauegroup_to_lattice(lauegroup)
if not lattice in self._possible_lattices:
if netzc > 0.0:
self._possible_lattices.append(lattice)
# do we not always want to have access to the
# solutions, even if they are unlikely - this will
# only be invoked if they are known to
# be right...
self._lattice_to_laue[lattice] = lauegroup
return "ok"
def decide_pointgroup(self):
"""Decide on the correct pointgroup for hklin."""
if not self._xdsin:
self.check_hklin()
self.set_task("Computing the correct pointgroup for %s" % self.get_hklin())
else:
Debug.write("Pointless using XDS input file %s" % self._xdsin)
self.set_task("Computing the correct pointgroup for %s" % self.get_xdsin())
# FIXME this should probably be a standard CCP4 keyword
if self._xdsin:
self.add_command_line("xdsin")
self.add_command_line(self._xdsin)
self.add_command_line("xmlout")
self.add_command_line("%d_pointless.xml" % self.get_xpid())
if self._hklref:
self.add_command_line("hklref")
self.add_command_line(self._hklref)
self.start()
self.input("systematicabsences off")
self.input("setting symmetry-based")
if self._hklref:
dev = PhilIndex.params.xia2.settings.developmental
if dev.pointless_tolerance > 0.0:
self.input("tolerance %f" % dev.pointless_tolerance)
# may expect more %age variation for small molecule data
if PhilIndex.params.xia2.settings.small_molecule == True:
if self._hklref:
self.input("tolerance 5.0")
if PhilIndex.params.ccp4.pointless.chirality is not None:
self.input("chirality %s" % PhilIndex.params.ccp4.pointless.chirality)
if self._input_laue_group:
self.input("lauegroup %s" % self._input_laue_group)
self.close_wait()
# check for errors
self.check_for_errors()
# check for fatal errors
output = self.get_all_output()
for j, record in enumerate(output):
if "FATAL ERROR message:" in record:
raise RuntimeError, "Pointless error: %s" % output[j + 1].strip()
hklin_spacegroup = ""
hklin_lattice = ""
for o in self.get_all_output():
if "Spacegroup from HKLIN file" in o:
# hklin_spacegroup = o.split(':')[-1].strip()
hklin_spacegroup = spacegroup_name_xHM_to_old(o.replace("Spacegroup from HKLIN file :", "").strip())
hklin_lattice = Syminfo.get_lattice(hklin_spacegroup)
if "No alternative indexing possible" in o:
# then the XML file will be broken - no worries...
self._pointgroup = hklin_spacegroup
self._confidence = 1.0
self._totalprob = 1.0
self._reindex_matrix = [1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0]
self._reindex_operator = "h,k,l"
return "ok"
if "**** Incompatible symmetries ****" in o:
raise RuntimeError, "reindexing against a reference with different symmetry"
if "***** Stopping because cell discrepancy between files" in o:
raise RuntimeError, "incompatible unit cells between data sets"
if "L-test suggests that the data may be twinned" in o:
self._probably_twinned = True
# parse the XML file for the information I need...
xml_file = os.path.join(self.get_working_directory(), "%d_pointless.xml" % self.get_xpid())
mend_pointless_xml(xml_file)
# catch the case sometimes on ppc mac where pointless adds
# an extra .xml on the end...
if not os.path.exists(xml_file) and os.path.exists("%s.xml" % xml_file):
xml_file = "%s.xml" % xml_file
if not self._hklref:
dom = xml.dom.minidom.parse(xml_file)
try:
best = dom.getElementsByTagName("BestSolution")[0]
except IndexError, e:
raise RuntimeError, "error getting solution from pointless"
self._pointgroup = best.getElementsByTagName("GroupName")[0].childNodes[0].data
self._confidence = float(best.getElementsByTagName("Confidence")[0].childNodes[0].data)
self._totalprob = float(best.getElementsByTagName("TotalProb")[0].childNodes[0].data)
self._reindex_matrix = map(
float, best.getElementsByTagName("ReindexMatrix")[0].childNodes[0].data.split()
)
self._reindex_operator = clean_reindex_operator(
best.getElementsByTagName("ReindexOperator")[0].childNodes[0].data.strip()
)
def decide_pointgroup(self, ignore_errors=False, batches=None):
'''Decide on the correct pointgroup for hklin.'''
if not self._xdsin:
self.check_hklin()
self.set_task('Computing the correct pointgroup for %s' % \
self.get_hklin())
else:
Debug.write('Pointless using XDS input file %s' % \
self._xdsin)
self.set_task('Computing the correct pointgroup for %s' % \
self.get_xdsin())
# FIXME this should probably be a standard CCP4 keyword
if self._xdsin:
self.add_command_line('xdsin')
self.add_command_line(self._xdsin)
self.add_command_line('xmlout')
self.add_command_line('%d_pointless.xml' % self.get_xpid())
if self._hklref:
self.add_command_line('hklref')
self.add_command_line(self._hklref)
self.start()
if self._allow_out_of_sequence_files:
self.input('allow outofsequencefiles')
# https://github.com/xia2/xia2/issues/125 pass in run limits for this
# HKLIN file - prevents automated RUN determination from causing errors
if batches:
self.input('run 1 batch %d to %d' % tuple(batches))
self.input('systematicabsences off')
self.input('setting symmetry-based')
if self._hklref:
dev = PhilIndex.params.xia2.settings.developmental
if dev.pointless_tolerance > 0.0:
self.input('tolerance %f' % dev.pointless_tolerance)
# may expect more %age variation for small molecule data
if PhilIndex.params.xia2.settings.small_molecule == True:
if self._hklref:
self.input('tolerance 5.0')
if PhilIndex.params.ccp4.pointless.chirality is not None:
self.input('chirality %s' %PhilIndex.params.ccp4.pointless.chirality)
if self._input_laue_group:
self.input('lauegroup %s' % self._input_laue_group)
self.close_wait()
# check for errors
self.check_for_errors()
# check for fatal errors
output = self.get_all_output()
fatal_error = False
for j, record in enumerate(output):
if 'FATAL ERROR message:' in record:
if ignore_errors:
fatal_error = True
else:
raise RuntimeError('Pointless error: %s' % output[j+1].strip())
if 'Resolution range of Reference data and observed data do not' \
in record and ignore_errors:
fatal_error = True
if 'All reflection pairs rejected' in record and ignore_errors:
fatal_error = True
if 'Reference data and observed data do not overlap' in record and \
ignore_errors:
fatal_error = True
hklin_spacegroup = ''
hklin_lattice = ''
# split loop - first seek hklin symmetry then later look for everything
# else
for o in self.get_all_output():
if 'Spacegroup from HKLIN file' in o:
hklin_spacegroup = spacegroup_name_xHM_to_old(
o.replace(
'Spacegroup from HKLIN file :', '').strip())
hklin_lattice = Syminfo.get_lattice(hklin_spacegroup)
if 'Space group from HKLREF file' in o:
hklref_spacegroup = spacegroup_name_xHM_to_old(
o.replace(
'Space group from HKLREF file :', '').strip())
hklref_lattice = Syminfo.get_lattice(hklref_spacegroup)
# https://github.com/xia2/xia2/issues/115
if fatal_error:
assert hklref_spacegroup
self._pointgroup = hklref_spacegroup
self._confidence = 1.0
self._totalprob = 1.0
self._reindex_matrix = [1.0, 0.0, 0.0,
0.0, 1.0, 0.0,
0.0, 0.0, 1.0]
self._reindex_operator = 'h,k,l'
return 'ok'
for o in self.get_all_output():
if 'No alternative indexing possible' in o:
# then the XML file will be broken - no worries...
self._pointgroup = hklin_spacegroup
self._confidence = 1.0
self._totalprob = 1.0
self._reindex_matrix = [1.0, 0.0, 0.0,
0.0, 1.0, 0.0,
0.0, 0.0, 1.0]
self._reindex_operator = 'h,k,l'
return 'ok'
if '**** Incompatible symmetries ****' in o:
raise RuntimeError( \
'reindexing against a reference with different symmetry')
if '***** Stopping because cell discrepancy between files' in o:
raise RuntimeError('incompatible unit cells between data sets')
if 'L-test suggests that the data may be twinned' in o:
self._probably_twinned = True
# parse the XML file for the information I need...
xml_file = os.path.join(self.get_working_directory(),
'%d_pointless.xml' % self.get_xpid())
mend_pointless_xml(xml_file)
# catch the case sometimes on ppc mac where pointless adds
# an extra .xml on the end...
if not os.path.exists(xml_file) and \
os.path.exists('%s.xml' % xml_file):
xml_file = '%s.xml' % xml_file
if not self._hklref:
dom = xml.dom.minidom.parse(xml_file)
try:
best = dom.getElementsByTagName('BestSolution')[0]
except IndexError:
raise RuntimeError('error getting solution from pointless')
self._pointgroup = best.getElementsByTagName(
'GroupName')[0].childNodes[0].data
self._confidence = float(best.getElementsByTagName(
'Confidence')[0].childNodes[0].data)
self._totalprob = float(best.getElementsByTagName(
'TotalProb')[0].childNodes[0].data)
self._reindex_matrix = map(float, best.getElementsByTagName(
'ReindexMatrix')[0].childNodes[0].data.split())
self._reindex_operator = clean_reindex_operator(
best.getElementsByTagName(
'ReindexOperator')[0].childNodes[0].data.strip())
else:
# if we have provided a HKLREF input then the xml output
# is changed...
# FIXME in here, need to check if there is the legend
# "No possible alternative indexing" in the standard
# output, as this will mean that the index scores are
# not there... c/f oppf1314, with latest pointless build
# 1.2.14.
dom = xml.dom.minidom.parse(xml_file)
try:
best = dom.getElementsByTagName('IndexScores')[0]
except IndexError:
Debug.write('Reindex not found in xml output')
# check for this legend then
found = False
for record in self.get_all_output():
if 'No possible alternative indexing' in record:
found = True
if not found:
raise RuntimeError('error finding solution')
best = None
hklref_pointgroup = ''
# FIXME need to get this from the reflection file HKLREF
reflection_file_elements = dom.getElementsByTagName(
'ReflectionFile')
for rf in reflection_file_elements:
stream = rf.getAttribute('stream')
if stream == 'HKLREF':
hklref_pointgroup = rf.getElementsByTagName(
'SpacegroupName')[0].childNodes[0].data.strip()
# Chatter.write('HKLREF pointgroup is %s' % \
# hklref_pointgroup)
if hklref_pointgroup == '':
raise RuntimeError('error finding HKLREF pointgroup')
self._pointgroup = hklref_pointgroup
self._confidence = 1.0
self._totalprob = 1.0
if best:
index = best.getElementsByTagName('Index')[0]
self._reindex_matrix = map(float,
index.getElementsByTagName(
'ReindexMatrix')[0].childNodes[0].data.split())
self._reindex_operator = clean_reindex_operator(
index.getElementsByTagName(
'ReindexOperator')[0].childNodes[0].data.strip())
else:
# no alternative indexing is possible so just
# assume the default...
self._reindex_matrix = [1.0, 0.0, 0.0,
0.0, 1.0, 0.0,
0.0, 0.0, 1.0]
self._reindex_operator = 'h,k,l'
if not self._input_laue_group and not self._hklref:
scorelist = dom.getElementsByTagName('LaueGroupScoreList')[0]
scores = scorelist.getElementsByTagName('LaueGroupScore')
lauegroups = { }
netzcs = { }
likelihoods = { }
for s in scores:
number = int(s.getElementsByTagName(
'number')[0].childNodes[0].data)
lauegroup = s.getElementsByTagName(
'LaueGroupName')[0].childNodes[0].data
reindex = s.getElementsByTagName(
'ReindexOperator')[0].childNodes[0].data
netzc = float(s.getElementsByTagName(
'NetZCC')[0].childNodes[0].data)
likelihood = float(s.getElementsByTagName(
'Likelihood')[0].childNodes[0].data)
r_merge = float(s.getElementsByTagName(
'R')[0].childNodes[0].data)
delta = float(s.getElementsByTagName(
'CellDelta')[0].childNodes[0].data)
# record this as a possible lattice... if it's Z score
# is positive, anyway
lattice = lauegroup_to_lattice(lauegroup)
if not lattice in self._possible_lattices:
if netzc > 0.0:
self._possible_lattices.append(lattice)
# do we not always want to have access to the
# solutions, even if they are unlikely - this will
# only be invoked if they are known to
# be right...
self._lattice_to_laue[lattice] = lauegroup
return 'ok'