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)
# create the data inputs now we know the files are here
input_anom = XSDataMinimalXdsIn()
input_anom.input_file = XSDataString(os.path.join(path, 'XDS.INP'))
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(os.path.join(path, 'XDS.INP'))
input_noanom.fridels_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)))
# now this is the horrible part, we need to make symlinks to
# the images also. for now we rely on the fact that the links
# in the previous run are most likely the links to the
# images. So we will make the same links and rely on the fact
# that in the input file the path to the images is already
# relative to the CWD
path = os.path.abspath(self.dataInput.previous_run_dir.value)
for f in os.listdir(path):
fullpath = os.path.join(path, f)
if os.path.islink(fullpath):
# symlink the symlink...
os.symlink(fullpath, os.path.join(xds_anom_dir, f))
os.symlink(fullpath, os.path.join(xds_noanom_dir, f))
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(False)
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(True)
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 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 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)
# create the data inputs now we know the files are here
input_anom = XSDataMinimalXdsIn()
input_anom.input_file = XSDataString(os.path.join(path, 'XDS.INP'))
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(os.path.join(path, 'XDS.INP'))
input_noanom.fridels_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)))
# now this is the horrible part, we need to make symlinks to
# the images also. for now we rely on the fact that the links
# in the previous run are most likely the links to the
# images. So we will make the same links and rely on the fact
# that in the input file the path to the images is already
# relative to the CWD
path = os.path.abspath(self.dataInput.previous_run_dir.value)
for f in os.listdir(path):
fullpath = os.path.join(path, f)
if os.path.islink(fullpath):
# symlink the symlink...
os.symlink(fullpath, os.path.join(xds_anom_dir, f))
os.symlink(fullpath, os.path.join(xds_noanom_dir, f))
def process(self, _edObject = None):
EDPluginControl.process(self)
self.DEBUG("EDPluginControlRunXdsFastProc.process")
# First run is vanilla without any modification
params = XSDataMinimalXdsIn()
params.input_file = self.dataInput.input_file
params.spacegroup = self.dataInput.spacegroup
params.unit_cell = self.dataInput.unit_cell
self.first_run.dataInput = params
self.first_run.executeSynchronous()
EDVerbose.DEBUG('first run completed...')
if self.first_run.dataOutput is not None and self.first_run.dataOutput.succeeded.value:
EDVerbose.DEBUG('... and it worked')
self.successful_run = self.first_run
else:
EDVerbose.DEBUG('... and it failed')
if not self.successful_run:
self.second_run = self.loadPlugin(self.controlled_plugin_name)
self.DEBUG('retrying with increased SPOT_RANGE')
self.DEBUG('copying previously generated files to the new plugin dir')
copy_xds_files(self.first_run.getWorkingDirectory(),
self.second_run.getWorkingDirectory())
params = XSDataMinimalXdsIn()
params.input_file = self.dataInput.input_file
params.job = XSDataString('DEFPIX INTEGRATE CORRECT')
params.spacegroup = self.dataInput.spacegroup
params.unit_cell = self.dataInput.unit_cell
# increase all the spot ranges end by 20, constrained to
# the data range upper limit
spot_range = list()
for srange in self.spot_range:
range_begin = srange[0]
range_end = srange[1] + 20
if range_end > self.end_image_no:
self.DEBUG('End of range {0} would be past the last image {1}'.format(range_end,
self.end_image_no))
range_end = self.end_image_no
self.DEBUG('Changing spot range {0} to [{1} {2}]'.format(srange, range_begin, range_end))
r = XSDataRange(begin=range_begin, end=range_end)
spot_range.append(r)
params.spot_range = spot_range
self.second_run.dataInput = params
self.second_run.executeSynchronous()
EDVerbose.DEBUG('second run completed')
if self.second_run.dataOutput is not None and self.second_run.dataOutput.succeeded.value:
EDVerbose.DEBUG('... and it worked')
self.successful_run = self.second_run
else:
EDVerbose.DEBUG('... and it failed')
if not self.successful_run:
self.third_run = self.loadPlugin(self.controlled_plugin_name)
self.DEBUG('retrying with increased SPOT_RANGE')
self.DEBUG('copying previously generated files to the new plugin dir')
copy_xds_files(self.second_run.getWorkingDirectory(),
self.third_run.getWorkingDirectory())
params = XSDataMinimalXdsIn()
params.input_file = self.dataInput.input_file
params.job = XSDataString('DEFPIX INTEGRATE CORRECT')
params.spacegroup = self.dataInput.spacegroup
params.unit_cell = self.dataInput.unit_cell
spot_range = list()
for srange in self.spot_range:
range_begin = srange[0]
range_end = srange[1] + 40
if range_end > self.end_image_no:
self.DEBUG('End of range {0} would be past the last image {1}'.format(range_end,
self.end_image_no))
range_end = self.end_image_no
self.DEBUG('Changing spot range {0} to [{1} {2}]'.format(srange, range_begin, range_end))
r = XSDataRange(begin=range_begin, end=range_end)
spot_range.append(r)
params.spot_range = spot_range
self.third_run.dataInput = params
self.third_run.executeSynchronous()
EDVerbose.DEBUG('third run completed')
if self.third_run.dataOutput is not None and self.third_run.dataOutput.succeeded.value:
EDVerbose.DEBUG('... and it worked')
self.successful_run = self.third_run
else:
EDVerbose.DEBUG('... and it failed')
if not self.successful_run:
# all runs failed so bail out ...
self.setFailure()
else:
# use the xds parser plugin to parse the xds output file...
parser = self.loadPlugin("EDPluginParseXdsOutput")
wd = self.successful_run.getWorkingDirectory()
parser_input = XSDataXdsOutputFile()
correct_lp_path = XSDataFile()
correct_lp_path.path = XSDataString(os.path.join(wd, 'CORRECT.LP'))
parser_input.correct_lp = correct_lp_path
gxparm_path = os.path.join(wd, 'GXPARM.XDS')
if os.path.isfile(gxparm_path):
gxparm = XSDataFile()
gxparm.path = XSDataString(os.path.join(wd, 'GXPARM.XDS'))
parser_input.gxparm = gxparm
parser.dataInput = parser_input
parser.executeSynchronous()
if parser.isFailure():
# that should not happen
self.setFailure()
return
self.dataOutput = parser.dataOutput
def process(self, _edObject=None):
EDPluginControl.process(self)
self.DEBUG("EDPluginControlRunXdsFastProc.process")
# First run is vanilla without any modification
params = XSDataMinimalXdsIn()
params.input_file = self.dataInput.input_file
params.spacegroup = self.dataInput.spacegroup
params.unit_cell = self.dataInput.unit_cell
self.first_run.dataInput = params
self.first_run.executeSynchronous()
EDVerbose.DEBUG('first run completed...')
if self.first_run.dataOutput is not None and self.first_run.dataOutput.succeeded.value:
EDVerbose.DEBUG('... and it worked')
self.successful_run = self.first_run
else:
EDVerbose.DEBUG('... and it failed')
if not self.successful_run:
self.second_run = self.loadPlugin(self.controlled_plugin_name)
self.DEBUG('retrying with increased SPOT_RANGE')
self.DEBUG(
'copying previously generated files to the new plugin dir')
copy_xds_files(self.first_run.getWorkingDirectory(),
self.second_run.getWorkingDirectory())
params = XSDataMinimalXdsIn()
params.input_file = self.dataInput.input_file
params.job = XSDataString('DEFPIX INTEGRATE CORRECT')
params.spacegroup = self.dataInput.spacegroup
params.unit_cell = self.dataInput.unit_cell
# increase all the spot ranges end by 20, constrained to
# the data range upper limit
spot_range = list()
for srange in self.spot_range:
range_begin = srange[0]
range_end = srange[1] + 20
if range_end > self.end_image_no:
self.DEBUG(
'End of range {0} would be past the last image {1}'.
format(range_end, self.end_image_no))
range_end = self.end_image_no
self.DEBUG('Changing spot range {0} to [{1} {2}]'.format(
srange, range_begin, range_end))
r = XSDataRange(begin=range_begin, end=range_end)
spot_range.append(r)
params.spot_range = spot_range
self.second_run.dataInput = params
self.second_run.executeSynchronous()
EDVerbose.DEBUG('second run completed')
if self.second_run.dataOutput is not None and self.second_run.dataOutput.succeeded.value:
EDVerbose.DEBUG('... and it worked')
self.successful_run = self.second_run
else:
EDVerbose.DEBUG('... and it failed')
if not self.successful_run:
self.third_run = self.loadPlugin(self.controlled_plugin_name)
self.DEBUG('retrying with increased SPOT_RANGE')
self.DEBUG(
'copying previously generated files to the new plugin dir')
copy_xds_files(self.second_run.getWorkingDirectory(),
self.third_run.getWorkingDirectory())
params = XSDataMinimalXdsIn()
params.input_file = self.dataInput.input_file
params.job = XSDataString('DEFPIX INTEGRATE CORRECT')
params.spacegroup = self.dataInput.spacegroup
params.unit_cell = self.dataInput.unit_cell
spot_range = list()
for srange in self.spot_range:
range_begin = srange[0]
range_end = srange[1] + 40
if range_end > self.end_image_no:
self.DEBUG(
'End of range {0} would be past the last image {1}'.
format(range_end, self.end_image_no))
range_end = self.end_image_no
self.DEBUG('Changing spot range {0} to [{1} {2}]'.format(
srange, range_begin, range_end))
r = XSDataRange(begin=range_begin, end=range_end)
spot_range.append(r)
params.spot_range = spot_range
self.third_run.dataInput = params
self.third_run.executeSynchronous()
EDVerbose.DEBUG('third run completed')
if self.third_run.dataOutput is not None and self.third_run.dataOutput.succeeded.value:
EDVerbose.DEBUG('... and it worked')
self.successful_run = self.third_run
else:
EDVerbose.DEBUG('... and it failed')
if not self.successful_run:
# all runs failed so bail out ...
self.setFailure()
else:
# use the xds parser plugin to parse the xds output file...
parser = self.loadPlugin("EDPluginParseXdsOutput")
wd = self.successful_run.getWorkingDirectory()
parser_input = XSDataXdsOutputFile()
correct_lp_path = XSDataFile()
correct_lp_path.path = XSDataString(os.path.join(wd, 'CORRECT.LP'))
parser_input.correct_lp = correct_lp_path
gxparm_path = os.path.join(wd, 'GXPARM.XDS')
if os.path.isfile(gxparm_path):
gxparm = XSDataFile()
gxparm.path = XSDataString(os.path.join(wd, 'GXPARM.XDS'))
parser_input.gxparm = gxparm
parser.dataInput = parser_input
parser.executeSynchronous()
if parser.isFailure():
# that should not happen
self.setFailure()
return
self.dataOutput = parser.dataOutput
