def preProcess(self, _edObject=None):
EDPluginControl.preProcess(self)
self.DEBUG("EDPluginXDSGeneratev1_0.preProcess")
if self.dataInput.doAnomAndNonanom is not None:
if self.dataInput.doAnomAndNonanom.value:
self.doAnomAndNonanom = True
else:
self.doAnomAndNonanom = False
self.xds_anom = self.loadPlugin('EDPluginExecMinimalXdsv1_0')
if self.doAnomAndNonanom:
self.xds_noanom = self.loadPlugin('EDPluginExecMinimalXdsv1_0')
path = os.path.abspath(self.dataInput.previous_run_dir.value)
# The MinimalXds plugin takes care of creating determining the
# real images directory and creating a symlink to it so we
# only need to update the NAMED_TEMPLATE_OF_DATA_FILES keyword
# to not be relative anymore. We'll copy it to our own dir
# beforehand to avoid clobbering it
xdsinp = os.path.join(path, 'XDS.INP')
new_xdsinp = os.path.join(self.getWorkingDirectory(), 'XDS.INP')
copyfile(xdsinp, new_xdsinp)
parsed_config = parse_xds_file(new_xdsinp)
file_template = parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = os.path.abspath(os.path.join(path, file_template))
dump_xds_file(new_xdsinp, parsed_config)
# create the data inputs now we know the files are here
input_anom = XSDataMinimalXdsIn()
input_anom.input_file = XSDataString(new_xdsinp)
input_anom.friedels_law = XSDataBoolean(False)
input_anom.job = XSDataString('CORRECT')
input_anom.resolution = self.dataInput.resolution
input_anom.resolution_range = [XSDataDouble(60), self.dataInput.resolution]
input_anom.spacegroup = self.dataInput.spacegroup
input_anom.unit_cell = self.dataInput.unit_cell
self.xds_anom.dataInput = input_anom
xds_anom_dir = os.path.abspath(self.xds_anom.getWorkingDirectory())
if self.doAnomAndNonanom:
input_noanom = XSDataMinimalXdsIn()
input_noanom.input_file = XSDataString(new_xdsinp)
input_noanom.friedels_law = XSDataBoolean(True)
input_noanom.job = XSDataString('CORRECT')
input_noanom.resolution_range = [XSDataDouble(60), self.dataInput.resolution]
input_noanom.spacegroup = self.dataInput.spacegroup
input_noanom.unit_cell = self.dataInput.unit_cell
self.xds_noanom.dataInput = input_noanom
xds_noanom_dir = os.path.abspath(self.xds_noanom.getWorkingDirectory())
# let's make some links!
for f in self._to_link:
os.symlink(f, os.path.join(xds_anom_dir, os.path.basename(f)))
if self.doAnomAndNonanom:
os.symlink(f, os.path.join(xds_noanom_dir, os.path.basename(f)))
def checkParameters(self):
"""
Checks the mandatory parameters.
"""
input_file = self.dataInput.input_file
if input_file is None:
EDVerbose.ERROR('no xds input file given, giving up')
self.setFailure()
return
input_file = input_file.value
if not os.path.exists(input_file):
EDVerbose.ERROR('the specified input file does not seem to exist,'
' giving up')
self.setFailure()
return
# we need to "fix" the input file so the SPOT_RANGE gets set
# to a sensible value
cfg = parse_xds_file(input_file)
spot_range = _spot_range(cfg)
if len(spot_range) != 0:
cfg['SPOT_RANGE='] = spot_range
#SECONDS is also set to 20
cfg['SECONDS='] = 20
dump_xds_file(input_file, cfg)
def checkParameters(self):
"""
Checks the mandatory parameters.
"""
input_file = self.dataInput.input_file
if input_file is None:
EDVerbose.ERROR('no xds input file given, giving up')
self.setFailure()
return
input_file = input_file.value
if not os.path.exists(input_file):
EDVerbose.ERROR('the specified input file does not seem to exist,'
' giving up')
self.setFailure()
return
# we need to "fix" the input file so the SPOT_RANGE gets set
# to a sensible value
cfg = parse_xds_file(input_file)
spot_range = _spot_range(cfg)
if len(spot_range) != 0:
cfg['SPOT_RANGE='] = spot_range
#SECONDS is also set to 20
cfg['SECONDS='] = 20
dump_xds_file(input_file, cfg)
def preProcess(self, _edObject=None):
EDPluginControl.preProcess(self)
self.DEBUG("EDPluginControlXdsBest.preProcess")
self._xds = self.loadPlugin('EDPluginExecMinimalXdsv1_0')
# save the root path (where the initial xds.inp is) for later use
self.root_dir = os.path.abspath(os.path.dirname(self.dataInput.input_file.value))
# let's begin by copying the input file to avoid clobbering it
shutil.copy(self.dataInput.input_file.value,
self.getWorkingDirectory())
self.real_input_file = os.path.join(self.getWorkingDirectory(),
os.path.basename(self.dataInput.input_file.value))
# update the keywords
self.parsed_config = parse_xds_file(self.real_input_file)
di = self.dataInput
unit_cell_constants = '{0:.2f} {1:.2f} {2:.2f} {3:.2f} {4:.2f} {5:.2f}'.format(
di.unit_cell_a.value,
di.unit_cell_b.value,
di.unit_cell_c.value,
di.unit_cell_alpha.value,
di.unit_cell_beta.value,
di.unit_cell_gamma.value)
sg = int(di.space_group.value)
self.parsed_config['UNIT_CELL_CONSTANTS='] = unit_cell_constants
self.parsed_config['SPACE_GROUP_NUMBER='] = sg
# to avoid any problem let's also make the image template
# absolute as well. The underlying XDS template will take care
# of creating the links in its dir
imtemplate = self.parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
basedir = os.path.abspath(os.path.dirname(self.dataInput.input_file.value))
newpath = os.path.join(basedir, imtemplate)
self.parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = newpath
# Make the [XY]-GEO_CORR paths absolute
if 'X-GEO_CORR=' in self.parsed_config:
xgeo = os.path.abspath(os.path.join(self.root_dir,
self.parsed_config['X-GEO_CORR='][0]))
if not os.path.exists(xgeo):
self.DEBUG('geometry file {0} does not exist, removing'.format(xgeo))
del self.parsed_config['X-GEO_CORR=']
else:
self.parsed_config['X-GEO_CORR='] = xgeo
if 'Y-GEO_CORR=' in self.parsed_config:
ygeo = os.path.abspath(os.path.join(self.root_dir,
self.parsed_config['Y-GEO_CORR='][0]))
if not os.path.exists(ygeo):
self.DEBUG('geometry file {0} does not exist, removing'.format(ygeo))
del self.parsed_config['Y-GEO_CORR=']
else:
self.parsed_config['Y-GEO_CORR='] = ygeo
dump_xds_file(self.real_input_file, self.parsed_config)
# create the input data model for the XDS plugin
input_dm = XSDataMinimalXdsIn()
input_dm.input_file = XSDataString(self.real_input_file)
self._xds.dataInput = input_dm
def preProcess(self, _edObject=None):
EDPluginExecProcessScript.preProcess(self)
self.DEBUG("EDPluginMinimalXDS.preProcess")
xds_input = os.path.abspath(self.dataInput.input_file.value)
shutil.copy(xds_input, self.getWorkingDirectory())
# our new xds file
xds_file = os.path.join(self.getWorkingDirectory(), 'XDS.INP')
parsed_config = parse_xds_file(xds_file)
# try to make some symlinks to work around the path length
# limitation of xds
# TODO: don't even try if not on Unix
# XXX: why did i make this config item a list instead of a
# regular string?
file_template = os.path.abspath(
parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0])
directory = os.path.dirname(file_template)
filename = os.path.basename(file_template)
matches = fnmatch.filter(os.listdir(directory), filename)
our_dir = self.getWorkingDirectory()
for f in matches:
os.symlink(os.path.join(directory, f), os.path.join(our_dir, f))
# patch the template in the config by stripping the whole prefix
parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = filename
# perhaps modify some params
job = self.dataInput.job
maxproc = self.dataInput.maxproc
maxjobs = self.dataInput.maxjobs
resolution_range = self.dataInput.resolution_range
friedels_law = self.dataInput.friedels_law
if job is not None:
parsed_config["JOB="] = job.value
if maxproc is not None:
parsed_config["MAXIMUM_NUMBER_OF_PROCESSORS="] = maxproc.value
if maxjobs is not None:
parsed_config["MAXIMUM_NUMBER_OF_JOBS="] = maxjobs.value
if resolution_range is not None and len(resolution_range) != 0:
parsed_config["INCLUDE_RESOLUTION_RANGE="] = [
x.value for x in resolution_range
]
if friedels_law is not None:
if friedels_law:
parsed_config["FRIEDEL'S_LAW="] = "TRUE"
else:
parsed_config["FRIEDEL'S_LAW="] = "FALSE"
dump_xds_file(xds_file, parsed_config)
def preProcess(self, _edObject = None):
EDPluginExecProcessScript.preProcess(self)
self.DEBUG("EDPluginMinimalXDS.preProcess")
xds_input = os.path.abspath(self.dataInput.input_file.value)
shutil.copy(xds_input, self.getWorkingDirectory())
# our new xds file
xds_file = os.path.join(self.getWorkingDirectory(), 'XDS.INP')
parsed_config = parse_xds_file(xds_file)
# try to make some symlinks to work around the path length
# limitation of xds
# TODO: don't even try if not on Unix
# XXX: why did i make this config item a list instead of a
# regular string?
file_template = os.path.abspath(parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0])
directory = os.path.dirname(file_template)
filename = os.path.basename(file_template)
matches = fnmatch.filter(os.listdir(directory), filename)
our_dir = self.getWorkingDirectory()
for f in matches:
os.symlink(os.path.join(directory, f),
os.path.join(our_dir, f))
# patch the template in the config by stripping the whole prefix
parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = filename
# perhaps modify some params
job = self.dataInput.job
maxproc = self.dataInput.maxproc
maxjobs = self.dataInput.maxjobs
resolution_range = self.dataInput.resolution_range
friedels_law = self.dataInput.friedels_law
if job is not None:
parsed_config["JOB="] = job.value
if maxproc is not None:
parsed_config["MAXIMUM_NUMBER_OF_PROCESSORS="] = maxproc.value
if maxjobs is not None:
parsed_config["MAXIMUM_NUMBER_OF_JOBS="] = maxjobs.value
if resolution_range is not None and len(resolution_range) != 0:
parsed_config["INCLUDE_RESOLUTION_RANGE="] = [x.value for x in resolution_range]
if friedels_law is not None:
if friedels_law:
parsed_config["FRIEDEL'S_LAW="] = "TRUE"
else:
parsed_config["FRIEDEL'S_LAW="] = "FALSE"
dump_xds_file(xds_file, parsed_config)
def process(self, _edObject=None):
EDPluginControl.process(self)
self.DEBUG("EDPluginControlXdsBest.process")
self._xds.executeSynchronous()
expected = os.path.join(self._xds.getWorkingDirectory(), 'XDS_ASCII.HKL')
if not os.path.exists(expected):
# Try to re-run with JOB = DEFPIX INTEGRATE CORRECT
self.parsed_config["JOB="] = "DEFPIX INTEGRATE CORRECT"
self._xds2 = self.loadPlugin('EDPluginExecMinimalXdsv1_0')
self._xds2.setWorkingDirectory(self._xds.getWorkingDirectory())
dump_xds_file(self.real_input_file, self.parsed_config)
input_dm2 = XSDataMinimalXdsIn()
input_dm2.input_file = XSDataString(self.real_input_file)
self._xds2.dataInput = input_dm2
self._xds2.executeSynchronous()
def preProcess(self, _edObject = None):
EDPluginControl.preProcess(self)
self.DEBUG("EDPluginControlAutoproc.preProcess")
self.xds_anom = self.loadPlugin('EDPluginExecMinimalXds')
self.xds_noanom = self.loadPlugin('EDPluginExecMinimalXds')
path = os.path.abspath(self.dataInput.previous_run_dir.value)
# The MinimalXds plugin takes care of creating determining the
# real images directory and creating a symlink to it so we
# only need to update the NAMED_TEMPLATE_OF_DATA_FILES keyword
# to not be relative anymore. We'll copy it to our own dir
# beforehand to avoid clobbering it
xdsinp = os.path.join(path, 'XDS.INP')
new_xdsinp = os.path.join(self.getWorkingDirectory(), 'XDS.INP')
copyfile(xdsinp, new_xdsinp)
parsed_config = parse_xds_file(new_xdsinp)
file_template = parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = os.path.abspath(os.path.join(path, file_template))
dump_xds_file(new_xdsinp, parsed_config)
# create the data inputs now we know the files are here
input_anom = XSDataMinimalXdsIn()
input_anom.input_file = XSDataString(new_xdsinp)
input_anom.friedels_law = XSDataBoolean(True)
input_anom.job = XSDataString('CORRECT')
input_anom.resolution = self.dataInput.resolution
input_anom.resolution_range = [XSDataFloat(60), self.dataInput.resolution]
self.xds_anom.dataInput = input_anom
input_noanom = XSDataMinimalXdsIn()
input_noanom.input_file = XSDataString(new_xdsinp)
input_noanom.friedels_law = XSDataBoolean(False)
input_noanom.job = XSDataString('CORRECT')
input_noanom.resolution_range = [XSDataFloat(60), self.dataInput.resolution]
self.xds_noanom.dataInput = input_noanom
xds_anom_dir = os.path.abspath(self.xds_anom.getWorkingDirectory())
xds_noanom_dir = os.path.abspath(self.xds_noanom.getWorkingDirectory())
# let's make some links!
for f in self._to_link:
os.symlink(f, os.path.join(xds_anom_dir, os.path.basename(f)))
os.symlink(f, os.path.join(xds_noanom_dir, os.path.basename(f)))
def process(self, _edObject=None):
EDPluginControl.process(self)
self.DEBUG("EDPluginControlXdsBest.process")
self._xds.executeSynchronous()
expected = os.path.join(self._xds.getWorkingDirectory(),
'XDS_ASCII.HKL')
if not os.path.exists(expected):
# Try to re-run with JOB = DEFPIX INTEGRATE CORRECT
self.parsed_config["JOB="] = "DEFPIX INTEGRATE CORRECT"
self._xds2 = self.loadPlugin('EDPluginExecMinimalXdsv1_0')
self._xds2.setWorkingDirectory(self._xds.getWorkingDirectory())
dump_xds_file(self.real_input_file, self.parsed_config)
input_dm2 = XSDataMinimalXdsIn()
input_dm2.input_file = XSDataString(self.real_input_file)
self._xds2.dataInput = input_dm2
self._xds2.executeSynchronous()
def preProcess(self, _edObject = None):
EDPluginControl.preProcess(self)
self.DEBUG("EDPluginControlXdsBest.preProcess")
self._xds = self.loadPlugin('EDPluginExecMinimalXds')
# let's begin by copying the input file to avoid clobbering it
shutil.copy(self.dataInput.input_file.value,
self.getWorkingDirectory())
real_input_file = os.path.join(self.getWorkingDirectory(),
os.path.basename(self.dataInput.input_file.value))
# update the keywords
parsed_config = parse_xds_file(real_input_file)
di = self.dataInput
unit_cell_constants = '{0:.2f} {1:.2f} {2:.2f} {3:.2f} {4:.2f} {5:.2f}'.format(
di.unit_cell_a.value,
di.unit_cell_b.value,
di.unit_cell_c.value,
di.unit_cell_alpha.value,
di.unit_cell_beta.value,
di.unit_cell_gamma.value)
sg = int(di.space_group.value)
parsed_config['UNIT_CELL_CONSTANTS='] = unit_cell_constants
parsed_config['SPACE_GROUP_NUMBER='] = sg
# to avoid any problem let's also make the image template
# absolute as well. The underlying XDS template will take care
# of creating the links in its dir
imtemplate = parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
basedir = os.path.abspath(self.dataInput.input_file.value)
newpath = os.path.join(basedir, imtemplate)
parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = newpath
dump_xds_file(real_input_file, parsed_config)
# create the input data model for the XDS plugin
input_dm = XSDataMinimalXdsIn()
input_dm.input_file = XSDataString(real_input_file)
self._xds.dataInput = input_dm
def preProcess(self, _edObject=None):
EDPluginExecProcessScript.preProcess(self)
self.DEBUG("EDPluginMinimalXDS.preProcess")
xds_input = os.path.abspath(self.dataInput.input_file.value)
shutil.copy(xds_input, self.getWorkingDirectory())
# our new xds file
xds_file = os.path.join(self.getWorkingDirectory(), 'XDS.INP')
parsed_config = parse_xds_file(xds_file)
file_template = parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
# Find out the real path for the template
file_template_real_path = os.path.join(os.path.dirname(xds_input), file_template)
# get the real directory the files are in by getting the real
# path of the first image
first_image_no = parsed_config['DATA_RANGE='][0]
first_image = _template_to_image(file_template_real_path, first_image_no)
parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = file_template_real_path
# perhaps modify some params
job = self.dataInput.job
maxproc = self.dataInput.maxproc
maxjobs = self.dataInput.maxjobs
resolution_range = self.dataInput.resolution_range
friedels_law = self.dataInput.friedels_law
spot_range = self.dataInput.spot_range
spacegroup = self.dataInput.spacegroup
unit_cell = self.dataInput.unit_cell
self.DEBUG('requested spot range is {0}'.format(spot_range))
if job is not None:
parsed_config["JOB="] = job.value
if maxproc is not None:
parsed_config["MAXIMUM_NUMBER_OF_PROCESSORS="] = maxproc.value
if maxjobs is not None:
parsed_config["MAXIMUM_NUMBER_OF_JOBS="] = maxjobs.value
if resolution_range is not None and len(resolution_range) != 0:
parsed_config["INCLUDE_RESOLUTION_RANGE="] = [x.value for x in resolution_range]
if friedels_law is not None:
if friedels_law.value:
parsed_config["FRIEDEL'S_LAW="] = "TRUE"
else:
parsed_config["FRIEDEL'S_LAW="] = "FALSE"
if self.dataInput.start_image is not None:
start_image = self.dataInput.start_image.value
parsed_config['DATA_RANGE='][0] = start_image
else:
start_image = parsed_config['DATA_RANGE='][0]
if self.dataInput.end_image is not None:
end_image = self.dataInput.end_image.value
parsed_config['DATA_RANGE='][1] = end_image
else:
end_image = parsed_config['DATA_RANGE='][1]
spot_range_list = list()
if spot_range is not None and len(spot_range) > 0:
spot_range_list = []
for srange in spot_range:
spot_range_list.append([srange.begin, srange.end])
spot_range_list = self.checkSpotRanges(spot_range_list, start_image, end_image)
elif 'SPOT_RANGE=' in parsed_config:
spot_range_list = self.checkSpotRanges(parsed_config['SPOT_RANGE='], start_image, end_image)
else:
spot_range_list = [[start_image, end_image]]
self.DEBUG('setting the spot range to {0}'.format(spot_range_list))
parsed_config['SPOT_RANGE='] = spot_range_list
# Check background range
if 'BACKGROUND_RANGE=' in parsed_config:
background_range = parsed_config['BACKGROUND_RANGE=']
if background_range[0] < start_image:
background_range[0] = start_image
background_range[1] += start_image - 1
if background_range[1] > end_image:
background_range[1] = end_image
parsed_config['BACKGROUND_RANGE='] = background_range
# unit cell might be an empty string or some other crazy stuff
# we need 6 floats/ints
if unit_cell is not None:
ucells = unit_cell.value.split(' ')
if len(ucells) != 6:
unit_cell = None
else:
try:
if any(float(x) == 0 for x in ucells):
unit_cell = None
except ValueError:
unit_cell = None
# both need to be specified
if spacegroup is not None and unit_cell is not None:
self.DEBUG('specific spacegroup requested: {0}'.format(spacegroup.value))
self.DEBUG('specific unit cell requested: {0}'.format(unit_cell.value))
parsed_config['SPACE_GROUP_NUMBER='] = str(spacegroup.value)
# Check if this is ok
parsed_config['UNIT_CELL_CONSTANTS='] = unit_cell.value
# For [XY]-GEO_CORR files, link them in the cwd and fix their paths
if 'X-GEO_CORR=' in parsed_config:
xgeo = parsed_config['X-GEO_CORR='][0]
xgeo_path = os.path.join(self.getWorkingDirectory(), os.path.basename(xgeo))
if not os.path.exists(xgeo_path):
os.symlink(xgeo, xgeo_path)
parsed_config['X-GEO_CORR='] = os.path.basename(xgeo)
if 'Y-GEO_CORR=' in parsed_config:
ygeo = parsed_config['Y-GEO_CORR='][0]
ygeo_path = os.path.join(self.getWorkingDirectory(), os.path.basename(ygeo))
if not os.path.exists(ygeo_path):
os.symlink(ygeo, ygeo_path)
parsed_config['Y-GEO_CORR='] = os.path.basename(ygeo)
# Max no processors
parsed_config['MAXIMUM_NUMBER_OF_PROCESSORS='] = str(self.maxNoProcessors)
parsed_config['MAXIMUM_NUMBER_OF_JOBS='] = 1
# Save back the changes
dump_xds_file(xds_file, parsed_config)
def preProcess(self, _edObject=None):
EDPluginControl.preProcess(self)
self.DEBUG("EDPluginControlXdsBest.preProcess")
self._xds = self.loadPlugin('EDPluginExecMinimalXdsv1_0')
# save the root path (where the initial xds.inp is) for later use
self.root_dir = os.path.abspath(
os.path.dirname(self.dataInput.input_file.value))
# let's begin by copying the input file to avoid clobbering it
shutil.copy(self.dataInput.input_file.value,
self.getWorkingDirectory())
self.real_input_file = os.path.join(
self.getWorkingDirectory(),
os.path.basename(self.dataInput.input_file.value))
# update the keywords
self.parsed_config = parse_xds_file(self.real_input_file)
di = self.dataInput
unit_cell_constants = '{0:.2f} {1:.2f} {2:.2f} {3:.2f} {4:.2f} {5:.2f}'.format(
di.unit_cell_a.value, di.unit_cell_b.value, di.unit_cell_c.value,
di.unit_cell_alpha.value, di.unit_cell_beta.value,
di.unit_cell_gamma.value)
sg = int(di.space_group.value)
self.parsed_config['UNIT_CELL_CONSTANTS='] = unit_cell_constants
self.parsed_config['SPACE_GROUP_NUMBER='] = sg
# to avoid any problem let's also make the image template
# absolute as well. The underlying XDS template will take care
# of creating the links in its dir
imtemplate = self.parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
basedir = os.path.abspath(
os.path.dirname(self.dataInput.input_file.value))
newpath = os.path.join(basedir, imtemplate)
self.parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = newpath
# Make the [XY]-GEO_CORR paths absolute
if 'X-GEO_CORR=' in self.parsed_config:
xgeo = os.path.abspath(
os.path.join(self.root_dir,
self.parsed_config['X-GEO_CORR='][0]))
if not os.path.exists(xgeo):
self.DEBUG(
'geometry file {0} does not exist, removing'.format(xgeo))
del self.parsed_config['X-GEO_CORR=']
else:
self.parsed_config['X-GEO_CORR='] = xgeo
if 'Y-GEO_CORR=' in self.parsed_config:
ygeo = os.path.abspath(
os.path.join(self.root_dir,
self.parsed_config['Y-GEO_CORR='][0]))
if not os.path.exists(ygeo):
self.DEBUG(
'geometry file {0} does not exist, removing'.format(ygeo))
del self.parsed_config['Y-GEO_CORR=']
else:
self.parsed_config['Y-GEO_CORR='] = ygeo
dump_xds_file(self.real_input_file, self.parsed_config)
# create the input data model for the XDS plugin
input_dm = XSDataMinimalXdsIn()
input_dm.input_file = XSDataString(self.real_input_file)
self._xds.dataInput = input_dm
def preProcess(self, _edObject = None):
EDPluginExecProcessScript.preProcess(self)
self.DEBUG("EDPluginMinimalXDS.preProcess")
xds_input = os.path.abspath(self.dataInput.input_file.value)
shutil.copy(xds_input, self.getWorkingDirectory())
# our new xds file
xds_file = os.path.join(self.getWorkingDirectory(), 'XDS.INP')
parsed_config = parse_xds_file(xds_file)
# try to make some symlinks to work around the path length
# limitation of xds
# TODO: don't even try if not on Unix
file_template = parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
# get the real directory the files are in by getting the real
# path of the first image
first_image_no = parsed_config['DATA_RANGE='][0]
first_image = _template_to_image(file_template, first_image_no)
real_data_dir = os.path.dirname(os.path.realpath(first_image))
# create a link to this dir in our dir - skip if path exists (i.e. multiple XDS runs)
i_path = os.path.join(self.getWorkingDirectory(), 'i')
if not os.path.exists(i_path):
os.symlink(real_data_dir, i_path)
# and update the config to refer to this dir
new_template = os.path.join('i', os.path.basename(file_template))
parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = new_template
# perhaps modify some params
job = self.dataInput.job
maxproc = self.dataInput.maxproc
maxjobs = self.dataInput.maxjobs
resolution_range = self.dataInput.resolution_range
friedels_law = self.dataInput.friedels_law
spot_range = self.dataInput.spot_range
spacegroup = self.dataInput.spacegroup
unit_cell = self.dataInput.unit_cell
self.DEBUG('requested spot range is {0}'.format(spot_range))
if job is not None:
parsed_config["JOB="] = job.value
if maxproc is not None:
parsed_config["MAXIMUM_NUMBER_OF_PROCESSORS="] = maxproc.value
if maxjobs is not None:
parsed_config["MAXIMUM_NUMBER_OF_JOBS="] = maxjobs.value
if resolution_range is not None and len(resolution_range) != 0:
parsed_config["INCLUDE_RESOLUTION_RANGE="] = [x.value for x in resolution_range]
if friedels_law is not None:
if friedels_law:
parsed_config["FRIEDEL'S_LAW="] = "TRUE"
else:
parsed_config["FRIEDEL'S_LAW="] = "FALSE"
if spot_range is not None and len(spot_range) > 0:
spot_range_list = list()
for srange in spot_range:
spot_range_list.append('{0} {1}'.format(srange.begin, srange.end))
self.DEBUG('setting the spot range to {0} as requested'.format(spot_range_list))
parsed_config['SPOT_RANGE='] = spot_range_list
# unit cell might be an empty string or some other crazy stuff
# we need 6 floats/ints
if unit_cell is not None:
ucells = unit_cell.value.split()
if len(ucells) != 6:
unit_cell = None
else:
try:
if any(float(x) == 0 for x in ucells):
unit_cell = None
except ValueError:
unit_cell = None
# both need to be specified
if spacegroup is not None and unit_cell is not None:
self.DEBUG('specific spacegroup requested: {0}'.format(spacegroup.value))
self.DEBUG('specific unit cell requested: {0}'.format(unit_cell.value))
parsed_config['SPACE_GROUP_NUMBER='] = str(spacegroup.value)
parsed_config['UNIT_CELL_CONSTANTS='] = unit_cell.value
# For [XY]-GEO_CORR files, link them in the cwd and fix their paths
if 'X-GEO_CORR=' in parsed_config:
xgeo = parsed_config['X-GEO_CORR='][0]
xgeo_path = os.path.join(self.getWorkingDirectory(), os.path.basename(xgeo))
if not os.path.exists(xgeo_path):
os.symlink(xgeo, xgeo_path)
parsed_config['X-GEO_CORR='] = os.path.basename(xgeo)
if 'Y-GEO_CORR=' in parsed_config:
ygeo = parsed_config['Y-GEO_CORR='][0]
ygeo_path = os.path.join(self.getWorkingDirectory(), os.path.basename(ygeo))
if not os.path.exists(ygeo_path):
os.symlink(ygeo, ygeo_path)
parsed_config['Y-GEO_CORR='] = os.path.basename(ygeo)
# Save back the changes
dump_xds_file(xds_file, parsed_config)
def preProcess(self, _edObject = None):
EDPluginControl.preProcess(self)
self.DEBUG('EDPluginControlAutoproc.preProcess starting')
self.DEBUG('failure state is currently {0}'.format(self.isFailure()))
# for info to send to the autoproc stats server
self.custom_stats = dict(creation_time=time.time(),
processing_type='edna fastproc',
datacollect_id=self.dataInput.data_collection_id.value,
comments='running on {0}'.format(socket.gethostname()))
data_in = self.dataInput
xds_in = XSDataMinimalXdsIn()
xds_in.input_file = data_in.input_file.path
xds_in.spacegroup = data_in.spacegroup
xds_in.unit_cell = data_in.unit_cell
self.log_file_path = os.path.join(self.root_dir, 'stats.json')
self.DEBUG('will log timing information to {0}'.format(self.log_file_path))
self.stats = dict()
# Get the image prefix from the directory name
# XXX: This is horrible
try:
self.image_prefix = '_'.join(os.path.basename(self.root_dir).split('_')[1:-1])
except Exception:
self.image_prefix = ''
self.results_dir = os.path.join(self.root_dir, 'results', 'fast_processing')
try:
os.makedirs(self.results_dir)
except OSError: # it most likely exists
pass
# Copy the vanilla XDS input file to the results dir
infile_dest = os.path.join(self.results_dir, self.image_prefix + '_input_XDS.INP')
shutil.copy(self.dataInput.input_file.path.value,
infile_dest)
# Ensure the autoproc ids directory is there
self.autoproc_ids_dir = os.path.join(self.results_dir, 'fastproc_integration_ids')
try:
os.makedirs(self.autoproc_ids_dir)
except OSError: # it's there
pass
# we'll need the low res limit later on
lowres = data_in.low_resolution_limit
if lowres is not None:
self.low_resolution_limit = lowres.value
else:
self.low_resolution_limit = 50
res_override = data_in.res_override
if res_override is not None:
self.res_override = res_override.value
else:
# XXX: default to 0?
self.res_override = None
# check the number of images (must be > 8) and get the first
# image name to wait for. Also modify the XDS.INP file to
# reflect these values, if specified
conf = parse_xds_file(data_in.input_file.path.value)
# Make the [XY]-GEO_CORR paths absolute
if 'X-GEO_CORR=' in conf:
xgeo = os.path.abspath(os.path.join(self.root_dir,
conf['X-GEO_CORR='][0]))
if not os.path.exists(xgeo):
self.DEBUG('geometry file {0} does not exist, removing'.format(xgeo))
del conf['X-GEO_CORR=']
else:
conf['X-GEO_CORR='] = xgeo
if 'Y-GEO_CORR=' in conf:
ygeo = os.path.abspath(os.path.join(self.root_dir,
conf['Y-GEO_CORR='][0]))
if not os.path.exists(ygeo):
self.DEBUG('geometry file {0} does not exist, removing'.format(ygeo))
del conf['Y-GEO_CORR=']
else:
conf['Y-GEO_CORR='] = ygeo
dump_xds_file(data_in.input_file.path.value, conf)
resrange = conf.get('INCLUDE_RESOLUTION_RANGE=')
if resrange is not None:
if self.low_resolution_limit is not None:
resrange[0] = self.low_resolution_limit
if self.res_override is not None:
resrange[1] = self.res_override
conf['INCLUDE_RESOLUTION_RANGE='] = resrange
dump_xds_file(data_in.input_file.path.value, conf)
data_range = conf.get('DATA_RANGE=')
# we'll need that for the very last part ( file import )
self.data_range = data_range
if data_range is not None:
start_image = data_range[0]
end_image = data_range[1]
if end_image - start_image < 8:
self.ERROR('there are fewer than 8 images, aborting')
self.setFailure()
return
template = conf['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
self.DEBUG('template for images is {0}'.format(template))
# fix the path if it's not absolute
if not os.path.isabs(template):
self.DEBUG('file template {0} is not absolute'.format(template))
base_dir = os.path.abspath(os.path.dirname(data_in.input_file.path.value))
template = os.path.normpath(os.path.join(self.root_dir, template))
conf['NAME_TEMPLATE_OF_DATA_FRAMES=']=template
self.DEBUG('file template fixed to {0}'.format(template))
self.DEBUG('dumping back the file to {0}'.format(data_in.input_file.path.value))
dump_xds_file(data_in.input_file.path.value, conf)
first_image = _template_to_image(template, start_image)
self.wait_file = self.loadPlugin('EDPluginWaitFile')
waitfileinput = XSDataInputWaitFile()
waitfileinput.expectedFile = XSDataFile()
waitfileinput.expectedFile.path = XSDataString(first_image)
waitfileinput.expectedSize = XSDataInteger(0) # we do not care
timeout = XSDataTime()
global WAIT_FOR_FRAME_TIMEOUT
timeout.value = WAIT_FOR_FRAME_TIMEOUT
waitfileinput.timeOut = timeout
self.wait_file.dataInput = waitfileinput
self.xds_first = self.loadPlugin("EDPluginControlRunXdsFastProc")
self.xds_first.dataInput = xds_in
self.generate = self.loadPlugin("EDPluginXDSGenerate")
self.first_res_cutoff = self.loadPlugin("EDPluginResCutoff")
self.res_cutoff_anom = self.loadPlugin("EDPluginResCutoff")
self.res_cutoff_noanom = self.loadPlugin("EDPluginResCutoff")
self.parse_xds_anom = self.loadPlugin("EDPluginParseXdsOutput")
self.parse_xds_noanom = self.loadPlugin("EDPluginParseXdsOutput")
self.xscale_generate = self.loadPlugin("EDPluginControlXscaleGenerate")
self.store_autoproc_anom = self.loadPlugin('EDPluginISPyBStoreAutoProcv1_4')
self.store_autoproc_noanom = self.loadPlugin('EDPluginISPyBStoreAutoProcv1_4')
self.file_conversion = self.loadPlugin('EDPluginControlAutoprocImport')
self.DEBUG('EDPluginControlAutoproc.preProcess finished')
def preProcess(self, _edObject=None):
EDPluginExecProcessScript.preProcess(self)
self.DEBUG("EDPluginMinimalXDS.preProcess")
xds_input = os.path.abspath(self.dataInput.input_file.value)
workingDirectory = self.getWorkingDirectory()
if not os.path.exists(workingDirectory):
os.makedirs(workingDirectory, 0o755)
shutil.copy(xds_input, workingDirectory)
# our new xds file
xds_file = os.path.join(self.getWorkingDirectory(), 'XDS.INP')
parsed_config = parse_xds_file(xds_file)
file_template = parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
# Find out the real path for the template
file_template_real_path = os.path.join(os.path.dirname(xds_input),
file_template)
# get the real directory the files are in by getting the real
# path of the first image
first_image_no = parsed_config['DATA_RANGE='][0]
first_image = _template_to_image(file_template_real_path,
first_image_no)
parsed_config[
'NAME_TEMPLATE_OF_DATA_FRAMES='] = file_template_real_path
# perhaps modify some params
job = self.dataInput.job
maxproc = self.dataInput.maxproc
maxjobs = self.dataInput.maxjobs
resolution_range = self.dataInput.resolution_range
friedels_law = self.dataInput.friedels_law
spot_range = self.dataInput.spot_range
spacegroup = self.dataInput.spacegroup
unit_cell = self.dataInput.unit_cell
self.DEBUG('requested spot range is {0}'.format(spot_range))
if job is not None:
parsed_config["JOB="] = job.value
if maxproc is not None:
parsed_config["MAXIMUM_NUMBER_OF_PROCESSORS="] = maxproc.value
if maxjobs is not None:
parsed_config["MAXIMUM_NUMBER_OF_JOBS="] = maxjobs.value
if resolution_range is not None and len(resolution_range) != 0:
parsed_config["INCLUDE_RESOLUTION_RANGE="] = [
x.value for x in resolution_range
]
if friedels_law is not None:
if friedels_law.value:
parsed_config["FRIEDEL'S_LAW="] = "TRUE"
else:
parsed_config["FRIEDEL'S_LAW="] = "FALSE"
if self.dataInput.start_image is not None:
start_image = self.dataInput.start_image.value
parsed_config['DATA_RANGE='][0] = start_image
else:
start_image = parsed_config['DATA_RANGE='][0]
if self.dataInput.end_image is not None:
end_image = self.dataInput.end_image.value
parsed_config['DATA_RANGE='][1] = end_image
else:
end_image = parsed_config['DATA_RANGE='][1]
spot_range_list = list()
if spot_range is not None and len(spot_range) > 0:
spot_range_list = []
for srange in spot_range:
spot_range_list.append([srange.begin, srange.end])
spot_range_list = self.checkSpotRanges(spot_range_list,
start_image, end_image)
elif 'SPOT_RANGE=' in parsed_config:
spot_range_list = self.checkSpotRanges(
parsed_config['SPOT_RANGE='], start_image, end_image)
else:
spot_range_list = [[start_image, end_image]]
self.DEBUG('setting the spot range to {0}'.format(spot_range_list))
parsed_config['SPOT_RANGE='] = spot_range_list
# Check background range
if 'BACKGROUND_RANGE=' in parsed_config:
background_range = parsed_config['BACKGROUND_RANGE=']
if background_range[0] < start_image:
background_range[0] = start_image
background_range[1] += start_image - 1
if background_range[1] > end_image:
background_range[1] = end_image
parsed_config['BACKGROUND_RANGE='] = background_range
# unit cell might be an empty string or some other crazy stuff
# we need 6 floats/ints
if unit_cell is not None:
ucells = unit_cell.value.split(' ')
if len(ucells) != 6:
unit_cell = None
else:
try:
if any(float(x) == 0 for x in ucells):
unit_cell = None
except ValueError:
unit_cell = None
# both need to be specified
if spacegroup is not None and unit_cell is not None:
self.DEBUG('specific spacegroup requested: {0}'.format(
spacegroup.value))
self.DEBUG('specific unit cell requested: {0}'.format(
unit_cell.value))
parsed_config['SPACE_GROUP_NUMBER='] = str(spacegroup.value)
# Check if this is ok
parsed_config['UNIT_CELL_CONSTANTS='] = unit_cell.value
# For [XY]-GEO_CORR files, link them in the cwd and fix their paths
if 'X-GEO_CORR=' in parsed_config:
xgeo = parsed_config['X-GEO_CORR='][0]
xgeo_path = os.path.join(self.getWorkingDirectory(),
os.path.basename(xgeo))
if not os.path.exists(xgeo_path):
os.symlink(xgeo, xgeo_path)
parsed_config['X-GEO_CORR='] = os.path.basename(xgeo)
if 'Y-GEO_CORR=' in parsed_config:
ygeo = parsed_config['Y-GEO_CORR='][0]
ygeo_path = os.path.join(self.getWorkingDirectory(),
os.path.basename(ygeo))
if not os.path.exists(ygeo_path):
os.symlink(ygeo, ygeo_path)
parsed_config['Y-GEO_CORR='] = os.path.basename(ygeo)
# Neggia plugin
if not "LIB=" in parsed_config and self.pathToNeggiaPlugin is not None:
parsed_config["LIB="] = self.pathToNeggiaPlugin
# Max no processors
if not EDUtilsPath.isEMBL():
parsed_config['MAXIMUM_NUMBER_OF_PROCESSORS='] = str(
self.maxNoProcessors)
parsed_config['MAXIMUM_NUMBER_OF_JOBS='] = 1
# Save back the changes
dump_xds_file(xds_file, parsed_config)
def preProcess(self, _edObject=None):
EDPluginControl.preProcess(self)
self.DEBUG('EDPluginControlAutoproc.preProcess starting')
self.DEBUG('failure state is currently {0}'.format(self.isFailure()))
# for info to send to the autoproc stats server
self.custom_stats = dict(
creation_time=time.time(),
processing_type='edna fastproc',
datacollect_id=self.dataInput.data_collection_id.value,
comments='running on {0}'.format(socket.gethostname()))
data_in = self.dataInput
xds_in = XSDataMinimalXdsIn()
xds_in.input_file = data_in.input_file.path
xds_in.spacegroup = data_in.spacegroup
xds_in.unit_cell = data_in.unit_cell
self.log_file_path = os.path.join(self.root_dir, 'stats.json')
self.DEBUG('will log timing information to {0}'.format(
self.log_file_path))
self.stats = dict()
# Get the image prefix from the directory name
# XXX: This is horrible
try:
self.image_prefix = '_'.join(
os.path.basename(self.root_dir).split('_')[1:-1])
except Exception:
self.image_prefix = ''
self.results_dir = os.path.join(self.root_dir, 'results',
'fast_processing')
try:
os.makedirs(self.results_dir)
except OSError: # it most likely exists
pass
# Copy the vanilla XDS input file to the results dir
infile_dest = os.path.join(self.results_dir,
self.image_prefix + '_input_XDS.INP')
shutil.copy(self.dataInput.input_file.path.value, infile_dest)
# Ensure the autoproc ids directory is there
self.autoproc_ids_dir = os.path.join(self.results_dir,
'fastproc_integration_ids')
try:
os.makedirs(self.autoproc_ids_dir)
except OSError: # it's there
pass
# we'll need the low res limit later on
lowres = data_in.low_resolution_limit
if lowres is not None:
self.low_resolution_limit = lowres.value
else:
self.low_resolution_limit = 50
res_override = data_in.res_override
if res_override is not None:
self.res_override = res_override.value
else:
# XXX: default to 0?
self.res_override = None
# check the number of images (must be > 8) and get the first
# image name to wait for. Also modify the XDS.INP file to
# reflect these values, if specified
conf = parse_xds_file(data_in.input_file.path.value)
# Make the [XY]-GEO_CORR paths absolute
if 'X-GEO_CORR=' in conf:
xgeo = os.path.abspath(
os.path.join(self.root_dir, conf['X-GEO_CORR='][0]))
if not os.path.exists(xgeo):
self.DEBUG(
'geometry file {0} does not exist, removing'.format(xgeo))
del conf['X-GEO_CORR=']
else:
conf['X-GEO_CORR='] = xgeo
if 'Y-GEO_CORR=' in conf:
ygeo = os.path.abspath(
os.path.join(self.root_dir, conf['Y-GEO_CORR='][0]))
if not os.path.exists(ygeo):
self.DEBUG(
'geometry file {0} does not exist, removing'.format(ygeo))
del conf['Y-GEO_CORR=']
else:
conf['Y-GEO_CORR='] = ygeo
dump_xds_file(data_in.input_file.path.value, conf)
resrange = conf.get('INCLUDE_RESOLUTION_RANGE=')
if resrange is not None:
if self.low_resolution_limit is not None:
resrange[0] = self.low_resolution_limit
if self.res_override is not None:
resrange[1] = self.res_override
conf['INCLUDE_RESOLUTION_RANGE='] = resrange
dump_xds_file(data_in.input_file.path.value, conf)
data_range = conf.get('DATA_RANGE=')
# we'll need that for the very last part ( file import )
self.data_range = data_range
if data_range is not None:
start_image = data_range[0]
end_image = data_range[1]
if end_image - start_image < 8:
self.ERROR('there are fewer than 8 images, aborting')
self.setFailure()
return
template = conf['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
self.DEBUG('template for images is {0}'.format(template))
# fix the path if it's not absolute
if not os.path.isabs(template):
self.DEBUG('file template {0} is not absolute'.format(template))
base_dir = os.path.abspath(
os.path.dirname(data_in.input_file.path.value))
template = os.path.normpath(os.path.join(self.root_dir, template))
conf['NAME_TEMPLATE_OF_DATA_FRAMES='] = template
self.DEBUG('file template fixed to {0}'.format(template))
self.DEBUG('dumping back the file to {0}'.format(
data_in.input_file.path.value))
dump_xds_file(data_in.input_file.path.value, conf)
first_image = _template_to_image(template, start_image)
self.wait_file = self.loadPlugin('EDPluginWaitFile')
waitfileinput = XSDataInputWaitFile()
waitfileinput.expectedFile = XSDataFile()
waitfileinput.expectedFile.path = XSDataString(first_image)
waitfileinput.expectedSize = XSDataInteger(0) # we do not care
timeout = XSDataTime()
global WAIT_FOR_FRAME_TIMEOUT
timeout.value = WAIT_FOR_FRAME_TIMEOUT
waitfileinput.timeOut = timeout
self.wait_file.dataInput = waitfileinput
self.xds_first = self.loadPlugin("EDPluginControlRunXdsFastProc")
self.xds_first.dataInput = xds_in
self.generate = self.loadPlugin("EDPluginXDSGenerate")
self.first_res_cutoff = self.loadPlugin("EDPluginResCutoff")
self.res_cutoff_anom = self.loadPlugin("EDPluginResCutoff")
self.res_cutoff_noanom = self.loadPlugin("EDPluginResCutoff")
self.parse_xds_anom = self.loadPlugin("EDPluginParseXdsOutput")
self.parse_xds_noanom = self.loadPlugin("EDPluginParseXdsOutput")
self.xscale_generate = self.loadPlugin("EDPluginControlXscaleGenerate")
self.store_autoproc_anom = self.loadPlugin(
'EDPluginISPyBStoreAutoProcv1_4')
self.store_autoproc_noanom = self.loadPlugin(
'EDPluginISPyBStoreAutoProcv1_4')
self.file_conversion = self.loadPlugin('EDPluginControlAutoprocImport')
self.DEBUG('EDPluginControlAutoproc.preProcess finished')
def preProcess(self, _edObject=None):
EDPluginExecProcessScript.preProcess(self)
self.DEBUG("EDPluginMinimalXDS.preProcess")
xds_input = os.path.abspath(self.dataInput.input_file.value)
shutil.copy(xds_input, self.getWorkingDirectory())
# our new xds file
xds_file = os.path.join(self.getWorkingDirectory(), 'XDS.INP')
parsed_config = parse_xds_file(xds_file)
# try to make some symlinks to work around the path length
# limitation of xds
# TODO: don't even try if not on Unix
file_template = parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='][0]
# get the real directory the files are in by getting the real
# path of the first image
first_image_no = parsed_config['DATA_RANGE='][0]
first_image = _template_to_image(file_template, first_image_no)
real_data_dir = os.path.dirname(os.path.realpath(first_image))
# create a link to this dir in our dir - skip if path exists (i.e. multiple XDS runs)
i_path = os.path.join(self.getWorkingDirectory(), 'i')
if not os.path.exists(i_path):
os.symlink(real_data_dir, i_path)
# and update the config to refer to this dir
new_template = os.path.join('i', os.path.basename(file_template))
parsed_config['NAME_TEMPLATE_OF_DATA_FRAMES='] = new_template
# perhaps modify some params
job = self.dataInput.job
maxproc = self.dataInput.maxproc
maxjobs = self.dataInput.maxjobs
resolution_range = self.dataInput.resolution_range
friedels_law = self.dataInput.friedels_law
spot_range = self.dataInput.spot_range
spacegroup = self.dataInput.spacegroup
unit_cell = self.dataInput.unit_cell
self.DEBUG('requested spot range is {0}'.format(spot_range))
if job is not None:
parsed_config["JOB="] = job.value
if maxproc is not None:
parsed_config["MAXIMUM_NUMBER_OF_PROCESSORS="] = maxproc.value
if maxjobs is not None:
parsed_config["MAXIMUM_NUMBER_OF_JOBS="] = maxjobs.value
if resolution_range is not None and len(resolution_range) != 0:
parsed_config["INCLUDE_RESOLUTION_RANGE="] = [
x.value for x in resolution_range
]
if friedels_law is not None:
if friedels_law:
parsed_config["FRIEDEL'S_LAW="] = "TRUE"
else:
parsed_config["FRIEDEL'S_LAW="] = "FALSE"
if spot_range is not None and len(spot_range) > 0:
spot_range_list = list()
for srange in spot_range:
spot_range_list.append('{0} {1}'.format(
srange.begin, srange.end))
self.DEBUG('setting the spot range to {0} as requested'.format(
spot_range_list))
parsed_config['SPOT_RANGE='] = spot_range_list
# unit cell might be an empty string or some other crazy stuff
# we need 6 floats/ints
if unit_cell is not None:
ucells = unit_cell.value.split()
if len(ucells) != 6:
unit_cell = None
else:
try:
if any(float(x) == 0 for x in ucells):
unit_cell = None
except ValueError:
unit_cell = None
# both need to be specified
if spacegroup is not None and unit_cell is not None:
self.DEBUG('specific spacegroup requested: {0}'.format(
spacegroup.value))
self.DEBUG('specific unit cell requested: {0}'.format(
unit_cell.value))
parsed_config['SPACE_GROUP_NUMBER='] = str(spacegroup.value)
parsed_config['UNIT_CELL_CONSTANTS='] = unit_cell.value
# For [XY]-GEO_CORR files, link them in the cwd and fix their paths
if 'X-GEO_CORR=' in parsed_config:
xgeo = parsed_config['X-GEO_CORR='][0]
xgeo_path = os.path.join(self.getWorkingDirectory(),
os.path.basename(xgeo))
if not os.path.exists(xgeo_path):
os.symlink(xgeo, xgeo_path)
parsed_config['X-GEO_CORR='] = os.path.basename(xgeo)
if 'Y-GEO_CORR=' in parsed_config:
ygeo = parsed_config['Y-GEO_CORR='][0]
ygeo_path = os.path.join(self.getWorkingDirectory(),
os.path.basename(ygeo))
if not os.path.exists(ygeo_path):
os.symlink(ygeo, ygeo_path)
parsed_config['Y-GEO_CORR='] = os.path.basename(ygeo)
# Save back the changes
dump_xds_file(xds_file, parsed_config)
