예제 #1
0
 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))
예제 #2
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 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))
예제 #3
0
 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)
예제 #4
0
파일: flex.py 프로젝트: kek-pf-mx/dials
    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())
예제 #5
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  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();
예제 #6
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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'
예제 #7
0
파일: flex.py 프로젝트: kek-pf-mx/dials
    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)
예제 #8
0
파일: flex.py 프로젝트: biochem-fan/dials
  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)
예제 #9
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파일: export_json.py 프로젝트: dials/dials
  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
예제 #10
0
파일: validation.py 프로젝트: dials/cctbx
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
예제 #11
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    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
예제 #12
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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
예제 #13
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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
예제 #14
0
  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();
예제 #15
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    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
예제 #16
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  # 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()
예제 #17
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    # 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()