def save_param_file (self,
file_name,
sources=None,
extra_phil="",
diff_only=False,
save_state=False,
replace_path=None) :
if sources is None :
sources = []
if extra_phil != "" :
self.merge_phil(phil_string=extra_phil, rebuild_index=False)
final_phil = self.master_phil.fetch(sources=[self.working_phil] +
list(sources))
if diff_only :
output_phil = self.master_phil.fetch_diff(source=final_phil)
else :
output_phil = final_phil
if (replace_path is not None) :
substitute_directory_name(
phil_object=output_phil,
path_name=replace_path,
sub_name="LIBTBX_BASE_DIR")
try :
f = smart_open.for_writing(file_name, "w")
except IOError, e :
raise Sorry(str(e))
def save_param_file(self,
file_name,
sources=None,
extra_phil="",
diff_only=False,
save_state=False,
replace_path=None):
if sources is None:
sources = []
if extra_phil != "":
self.merge_phil(phil_string=extra_phil, rebuild_index=False)
final_phil = self.master_phil.fetch(sources=[self.working_phil] +
list(sources))
if diff_only:
output_phil = self.master_phil.fetch_diff(source=final_phil)
else:
output_phil = final_phil
if (replace_path is not None):
substitute_directory_name(phil_object=output_phil,
path_name=replace_path,
sub_name="LIBTBX_BASE_DIR")
try:
f = smart_open.for_writing(file_name, "w")
except IOError, e:
raise Sorry(str(e))
def save_param_file(self,
file_name,
sources=None,
extra_phil="",
diff_only=False,
save_state=False,
replace_path=None):
if sources is None:
sources = []
if extra_phil != "":
self.merge_phil(phil_string=extra_phil, rebuild_index=False)
final_phil = self.master_phil.fetch(sources=[self.working_phil] +
list(sources))
if diff_only:
output_phil = self.master_phil.fetch_diff(source=final_phil)
else:
output_phil = final_phil
if (replace_path is not None):
substitute_directory_name(phil_object=output_phil,
path_name=replace_path,
sub_name="LIBTBX_BASE_DIR")
try:
f = smart_open.for_writing(file_name, "w")
except IOError as e:
raise Sorry(str(e))
else:
if (replace_path is not None):
f.write("LIBTBX_BASE_DIR = \"%s\"\n" % replace_path)
output_phil.show(out=f)
f.close()
if save_state:
cache_file = "%s_cache.pkl" % file_name
easy_pickle.dump(cache_file, self)
def as_msgpack_file(self, filename):
'''
Write the reflection table to file in msgpack format
'''
from libtbx import smart_open
with smart_open.for_writing(filename, 'wb') as outfile:
outfile.write(self.as_msgpack())
def to_smv_format_py(self,fileout,intfile_scale=0.0,debug_x=-1,debug_y=-1,
rotmat=False,extra=None,verbose=False,gz=False):
byte_order = "little_endian";
#recast the image file write to Python to afford extra options: rotmat, extra, gz
if gz:
from libtbx.smart_open import for_writing
outfile = for_writing(file_name=fileout+".gz", gzip_mode="wb")
else:
outfile = open(fileout,"wb");
outfile.write(("{\nHEADER_BYTES=1024;\nDIM=2;\nBYTE_ORDER=%s;\nTYPE=unsigned_short;\n"%byte_order).encode());
outfile.write(b"SIZE1=%d;\nSIZE2=%d;\nPIXEL_SIZE=%g;\nDISTANCE=%g;\n"%(
self.detpixels_fastslow[0],self.detpixels_fastslow[1],self.pixel_size_mm,self.distance_mm));
outfile.write(b"WAVELENGTH=%g;\n"%self.wavelength_A);
outfile.write(b"BEAM_CENTER_X=%g;\nBEAM_CENTER_Y=%g;\n"%self.beam_center_mm);
outfile.write(b"ADXV_CENTER_X=%g;\nADXV_CENTER_Y=%g;\n"%self.adxv_beam_center_mm);
outfile.write(b"MOSFLM_CENTER_X=%g;\nMOSFLM_CENTER_Y=%g;\n"%self.mosflm_beam_center_mm);
outfile.write(b"DENZO_X_BEAM=%g;\nDENZO_Y_BEAM=%g;\n"%self.denzo_beam_center_mm);
outfile.write(b"DIALS_ORIGIN=%g,%g,%g\n"%self.dials_origin_mm);
outfile.write(b"XDS_ORGX=%g;\nXDS_ORGY=%g;\n"%self.XDS_ORGXY);
outfile.write(b"CLOSE_DISTANCE=%g;\n"%self.close_distance_mm);
outfile.write(b"PHI=%g;\nOSC_START=%g;\nOSC_RANGE=%g;\n"%(self.phi_deg,self.phi_deg,self.osc_deg));
outfile.write(b"TIME=%g;\n"%self.exposure_s);
outfile.write(b"TWOTHETA=%g;\n"%self.detector_twotheta_deg);
outfile.write(b"DETECTOR_SN=000;\n");
outfile.write(b"ADC_OFFSET=%g;\n"%self.adc_offset_adu);
outfile.write(b"BEAMLINE=fake;\n");
if rotmat:
from scitbx.matrix import sqr
RSABC = sqr(self.Amatrix).inverse().transpose()
outfile.write( ("DIRECT_SPACE_ABC=%s;\n"%(",".join([repr(a) for a in RSABC.elems]))).encode() )
if extra is not None:
outfile.write(extra.encode())
outfile.write(b"}\f");
assert outfile.tell() < 1024, "SMV header too long, please edit this code and ask for more bytes."
while ( outfile.tell() < 1024 ): outfile.write(b" ")
from six import PY3
if PY3:
# Python3-compatible method for populating the output buffer.
# Py2 implementation is more elegant in that the streambuf may be passed to C++,
# and the data are gzipped in chunks (default 1024). Py3 will not accept this method
# as it is PyString-based, with no converter mechanisms to bring data into PyBytes.
# The Py3 method brings the full data in one chunk into PyBytes and then populates
# the output buffer in Python rather than C++.
image_bytes = self.raw_pixels_unsigned_short_as_python_bytes(intfile_scale,debug_x,debug_y)
ptr = 0; nbytes = len(image_bytes)
while (ptr < nbytes): # chunked output necessary to prevent intermittent MemoryError
outfile.write(image_bytes[ptr : min(ptr + 65536, nbytes)])
ptr += 65536
outfile.close();
return
from boost_adaptbx.boost.python import streambuf
self.to_smv_format_streambuf(streambuf(outfile),intfile_scale,debug_x,debug_y)
outfile.close();
def tst_dxtbx_compressed():
import libtbx.load_env
try:
dials_regression = libtbx.env.dist_path('dials_regression')
except KeyError:
print 'FAIL: dials_regression not configured'
return
import os
from dxtbx.format.Registry import Registry
from dials_regression.image_examples.get_all_working_images import \
get_all_working_images
# test that reading gz or bz2 compressed files works: it doesn't!
from libtbx import smart_open
from libtbx.test_utils import open_tmp_directory
import shutil
tmp_dir = open_tmp_directory()
print tmp_dir
for directory, image in get_all_working_images():
file_path = os.path.join(dials_regression, 'image_examples', directory,
image)
for ext in ('.gz', '.bz2')[:]:
compressed_path = os.path.join(tmp_dir,
os.path.basename(file_path)) + ext
with open(file_path, 'rb') as f_in, smart_open.for_writing(
compressed_path) as f_out:
shutil.copyfileobj(f_in, f_out)
print file_path, compressed_path
format = Registry.find(compressed_path)
try:
i = format(compressed_path)
except Exception:
print 'Error reading compressed file: %s' % compressed_path
import traceback
traceback.print_exc()
else:
print 'Successfully read compressed file: %s' % compressed_path
det = i.get_detector()
if det is not None:
size = det[0].get_image_size()
b = i.get_beam()
g = i.get_goniometer()
s = i.get_scan()
try:
d = i.get_raw_data()
except IOError:
pass
print 'OK'
def as_pickle(self, filename):
'''
Write the reflection table as a pickle file.
:param filename: The output filename
'''
import six.moves.cPickle as pickle
from libtbx import smart_open
with smart_open.for_writing(filename, 'wb') as outfile:
pickle.dump(self, outfile, protocol=pickle.HIGHEST_PROTOCOL)
def as_pickle(self, filename):
'''
Write the reflection table as a pickle file.
:param filename: The output filename
'''
import cPickle as pickle
from libtbx import smart_open
with smart_open.for_writing(filename, 'wb') as outfile:
pickle.dump(self, outfile, protocol=pickle.HIGHEST_PROTOCOL)
def as_json(self, filename=None, compact=False, n_digits=None):
import json
d = self.as_dict(n_digits=n_digits)
if compact:
text = json.dumps(d, separators=(',',':'), ensure_ascii=True)
else:
text = json.dumps(d, indent=2, ensure_ascii=True)
if filename is not None:
from libtbx import smart_open
with smart_open.for_writing(filename) as f:
f.write(text)
else:
return text
def smart_load_dictionary(name=None,
file_path=None,
url=None,
registry_location=cifdic_register_url,
save_local=False,
store_dir=None):
from iotbx import cif
assert [name, file_path, url].count(None) < 3
cif_dic = None
if store_dir is None:
store_dir = libtbx.env.under_dist(module_name='iotbx',
path='cif/dictionaries')
if name is not None and [file_path, url].count(None) == 2:
if file_path is None:
if os.path.isfile(name):
file_path = name
else:
file_path = os.path.join(store_dir, name)
if not os.path.isfile(file_path):
gzip_path = file_path + '.gz'
if os.path.isfile(gzip_path):
if save_local:
gz = smart_open.for_reading(gzip_path)
f = smart_open.for_writing(file_path)
shutil.copyfileobj(gz, f)
gz.close()
f.close()
else:
file_path = gzip_path
if file_path is not None and os.path.isfile(file_path):
file_object = smart_open.for_reading(file_path)
cif_dic = dictionary(cif.reader(file_object=file_object).model())
file_object.close()
else:
if url is None:
url = locate_dictionary(name, registry_location=registry_location)
file_object = urlopen(url)
if save_local:
if name is None:
name = os.path.basename(url)
f = open(os.path.join(store_dir, name), 'wb')
shutil.copyfileobj(file_object, f)
f.close()
cif_dic = dictionary(
cif.reader(file_path=os.path.join(store_dir, name)).model())
else:
cif_dic = dictionary(cif.reader(file_object=file_object).model())
assert cif_dic is not None
return cif_dic
def as_json(self, filename=None, compact=False):
import json
d = self.as_dict()
if compact:
text = json.dumps(d, separators=(",", ":"), ensure_ascii=True)
else:
text = json.dumps(d, indent=2, ensure_ascii=True)
if filename is not None:
from libtbx import smart_open
with smart_open.for_writing(filename) as f:
f.write(text)
else:
return text
def smart_load_dictionary(name=None, file_path=None, url=None,
registry_location=cifdic_register_url,
save_local=False, store_dir=None):
from iotbx import cif
assert [name, file_path, url].count(None) < 3
cif_dic = None
if store_dir is None:
store_dir = libtbx.env.under_dist(
module_name='iotbx', path='cif/dictionaries')
if name is not None and [file_path, url].count(None) == 2:
if file_path is None:
if os.path.isfile(name):
file_path = name
else:
file_path = os.path.join(store_dir, name)
if not os.path.isfile(file_path):
gzip_path = file_path + '.gz'
if os.path.isfile(gzip_path):
if save_local:
gz = smart_open.for_reading(gzip_path)
f = smart_open.for_writing(file_path)
shutil.copyfileobj(gz, f)
gz.close()
f.close()
else:
file_path = gzip_path
if file_path is not None and os.path.isfile(file_path):
file_object = smart_open.for_reading(file_path)
cif_dic = dictionary(cif.reader(file_object=file_object).model())
file_object.close()
else:
if url is None:
url = locate_dictionary(name, registry_location=registry_location)
file_object = urlopen(url)
if save_local:
if name is None:
name = os.path.basename(url)
f = open(os.path.join(store_dir, name), 'wb')
shutil.copyfileobj(file_object, f)
f.close()
cif_dic = dictionary(cif.reader(
file_path=os.path.join(store_dir, name)).model())
else:
cif_dic = dictionary(cif.reader(
file_object=file_object).model())
assert cif_dic is not None
return cif_dic
def test_dxtbx_compressed(dials_regression, tmpdir):
from dxtbx.format.Registry import Registry
from dials_regression.image_examples.get_all_working_images import \
get_all_working_images
# test that reading gz or bz2 compressed files works: it doesn't!
from libtbx import smart_open
import shutil
tmpdir.chdir()
for directory, image in get_all_working_images():
file_path = os.path.join(dials_regression, 'image_examples', directory,
image)
for ext in ('.gz', '.bz2')[:]:
compressed_path = os.path.basename(file_path) + ext
with open(file_path, 'rb') as f_in, smart_open.for_writing(
compressed_path) as f_out:
shutil.copyfileobj(f_in, f_out)
print(file_path, compressed_path)
format = Registry.find(compressed_path)
try:
i = format(compressed_path)
except Exception:
print('Error reading compressed file: %s' % compressed_path)
import traceback
traceback.print_exc()
else:
print('Successfully read compressed file: %s' %
compressed_path)
det = i.get_detector()
if det is not None:
size = det[0].get_image_size()
b = i.get_beam()
g = i.get_goniometer()
s = i.get_scan()
try:
d = i.get_raw_data()
except IOError:
pass
def to_smv_format_py(self,fileout,intfile_scale=0.0,debug_x=-1,debug_y=-1,
rotmat=False,extra=None,verbose=False,gz=False):
byte_order = "little_endian";
#recast the image file write to Python to afford extra options: rotmat, extra, gz
if gz:
from libtbx.smart_open import for_writing
outfile = for_writing(file_name=fileout+".gz", gzip_mode="wb")
else:
outfile = open(fileout,"w");
outfile.write("{\nHEADER_BYTES=1024;\nDIM=2;\nBYTE_ORDER=%s;\nTYPE=unsigned_short;\n"%byte_order);
outfile.write("SIZE1=%d;\nSIZE2=%d;\nPIXEL_SIZE=%g;\nDISTANCE=%g;\n"%(
self.detpixels_fastslow[0],self.detpixels_fastslow[1],self.pixel_size_mm,self.distance_mm));
outfile.write("WAVELENGTH=%g;\n"%self.wavelength_A);
outfile.write("BEAM_CENTER_X=%g;\nBEAM_CENTER_Y=%g;\n"%self.beam_center_mm);
outfile.write("ADXV_CENTER_X=%g;\nADXV_CENTER_Y=%g;\n"%self.adxv_beam_center_mm);
outfile.write("MOSFLM_CENTER_X=%g;\nMOSFLM_CENTER_Y=%g;\n"%self.mosflm_beam_center_mm);
outfile.write("DENZO_X_BEAM=%g;\nDENZO_Y_BEAM=%g;\n"%self.denzo_beam_center_mm);
outfile.write("DIALS_ORIGIN=%g,%g,%g\n"%self.dials_origin_mm);
outfile.write("XDS_ORGX=%g;\nXDS_ORGY=%g;\n"%self.XDS_ORGXY);
outfile.write("CLOSE_DISTANCE=%g;\n"%self.close_distance_mm);
outfile.write("PHI=%g;\nOSC_START=%g;\nOSC_RANGE=%g;\n"%(self.phi_deg,self.phi_deg,self.osc_deg));
outfile.write("TIME=%g;\n"%self.exposure_s);
outfile.write("TWOTHETA=%g;\n"%self.detector_twotheta_deg);
outfile.write("DETECTOR_SN=000;\n");
outfile.write("ADC_OFFSET=%g;\n"%self.adc_offset_adu);
outfile.write("BEAMLINE=fake;\n");
if rotmat:
from scitbx.matrix import sqr
RSABC = sqr(self.Amatrix).inverse().transpose()
outfile.write("DIRECT_SPACE_ABC=%s;\n"%(",".join([repr(a) for a in RSABC.elems])))
if extra is not None:
outfile.write(extra)
outfile.write("}\f");
assert outfile.tell() < 1024, "SMV header too long, please edit this code and ask for more bytes."
while ( outfile.tell() < 1024 ): outfile.write(" ")
from boost.python import streambuf
self.to_smv_format_streambuf(streambuf(outfile),intfile_scale,debug_x,debug_y)
outfile.close();
def as_json(self,
filename=None,
compact=False,
n_digits=None,
datablocks=None):
import json
d = self.as_dict(n_digits=n_digits)
if datablocks:
d['datablocks'] = [db.to_dict() for db in datablocks]
if compact:
text = json.dumps(d, separators=(',', ':'), ensure_ascii=True)
else:
text = json.dumps(d,
separators=(',', ': '),
indent=1,
ensure_ascii=True)
if filename is not None:
from libtbx import smart_open
with smart_open.for_writing(filename) as f:
f.write(text)
else:
return text
# test that reading gz or bz2 compressed files works: it doesn't!
from libtbx import smart_open
from libtbx.test_utils import open_tmp_directory
import shutil
tmp_dir = open_tmp_directory()
print tmp_dir
for directory, image in get_all_working_images():
file_path = os.path.join(dials_regression, 'image_examples',
directory, image)
for ext in ('.gz', '.bz2')[:]:
compressed_path = os.path.join(tmp_dir, os.path.basename(file_path)) + ext
with open(file_path, 'rb') as f_in, smart_open.for_writing(compressed_path) as f_out:
shutil.copyfileobj(f_in, f_out)
print file_path, compressed_path
format = Registry.find(compressed_path)
try:
i = format(compressed_path)
except Exception, e:
print 'Error reading compressed file: %s' %compressed_path
import traceback
traceback.print_exc()
else:
print 'Successfully read compressed file: %s' %compressed_path
det = i.get_detector()
if det is not None:
size = det[0].get_image_size()
b = i.get_beam()
# test that reading gz or bz2 compressed files works: it doesn't!
from libtbx import smart_open
from libtbx.test_utils import open_tmp_directory
import shutil
tmp_dir = open_tmp_directory()
print tmp_dir
for directory, image in get_all_working_images():
file_path = os.path.join(dials_regression, 'image_examples', directory,
image)
for ext in ('.gz', '.bz2')[:]:
compressed_path = os.path.join(tmp_dir,
os.path.basename(file_path)) + ext
with open(file_path, 'rb') as f_in, smart_open.for_writing(
compressed_path) as f_out:
shutil.copyfileobj(f_in, f_out)
print file_path, compressed_path
format = Registry.find(compressed_path)
try:
i = format(compressed_path)
except Exception, e:
print 'Error reading compressed file: %s' % compressed_path
import traceback
traceback.print_exc()
else:
print 'Successfully read compressed file: %s' % compressed_path
det = i.get_detector()
if det is not None:
size = det[0].get_image_size()
b = i.get_beam()
