ISISPowder-GEM-v1.rst

from isis_powder import Gem

calibration_dir = r"C:\path\to\calibration_dir"
output_dir = r"C:\path\to\output_dir"

gem_example = Gem(calibration_directory=calibration_dir,
                  output_directory=output_dir,
                  user_name="Mantid")

# Optionally we could provide a configuration file like so
# Notice how the file name ends with .yaml
config_file_path = r"C:\path\to\config_file.yaml
gem_example = Gem(config_file=config_file_path,
                  user_name="Mantid", ...)
# Notice how the filename ends with .yaml
cal_mapping_file = r"C:\path\to\cal_mapping.yaml"

gem_example.create_vanadium(calibration_mapping_file=cal_mapping_file,
                            do_absorb_corrections=True,
                            first_cycle_run_no=100,
                            mode="PDF",
                            multiple_scattering=False)
# Notice how the filename ends with .yaml
cal_mapping_file = r"C:\path\to\cal_mapping.yaml"

gem_example.focus(calibration_mapping_file=cal_mapping_file,
                  do_absorb_corrections=False,
                  file_ext=".s01", input_mode="Individual",
                  mode="Rietveld", run_number="100-105",
                  vanadium_normalisation=True)
sample_obj = SampleDetails(...)
sample_obj.set_material(...)

gem_example.set_sample(sample=sample_obj)
1-100:
  label: "1_1"
  offset_file_name: "offset_file.cal"
  PDF:
    vanadium_run_numbers: "10"
    empty_run_numbers: "20"
  Rietveld:
    vanadium_run_numbers: "30"
    empty_run_numbers: "40"

101-:
  label: "1_2"
  offset_file_name: "offset_file.cal"
  PDF:
    vanadium_run_numbers: "110"
    empty_run_numbers: "120"
  Rietveld:
    vanadium_run_numbers: "130"
    empty_run_numbers: "140"
gem_example = Gem(calibration_directory=r"C:\path\to\calibration_dir", ...)
# Notice the filename always ends in .yaml
gem_example = Gem(calibration_mapping_file=r"C:\path\to\file\calibration_mapping.yaml", ...)
# Notice the filename always ends in .yaml
gem_example = Gem(config_file=r"C:\path\to\file\configuration.yaml", ...)
gem_example.create_vanadium(do_absorb_corrections=True, ...)

# Or (this assumes sample details have already been set)
gem_example.focus(do_absorb_corrections=True, ...)
gem_example.focus(file_ext=".s01", ...)
# In this example assume we mean a cycle with run numbers 100-200
gem_example.create_vanadium(first_cycle_run_no=100, ...)
gem_example.focus(input_mode="Summed", ...)
gem_example.create_vanadium(mode="PDF", ...)
# Or
gem_example.focus(mode="Rietveld", ...)
gem_example.create_vanadium(multiple_scattering=True, ...)
# Or
gem_example.focus(multiple_scattering=False, ...)
gem_example = Gem(output_directory=r"C:\path\to\output_dir", ...)
# Process run number 1, 3, 5, 6, 7
gem_example.focus(run_number="1, 3, 5-7", ...)
# Or just a single run
gem_example.focus(run_number=100, ...)
# Our sample empty is a single number
gem_example.focus(sample_empty=100, ...)
# Or a range of numbers
gem_example.focus(sample_empty="100-110", ...)
# Scale sample empty to 90% of original
gem_example.focus(sample_empty_scale=0.9, ...)

.. _save_all_gem_isis-powder-diffraction-ref:
gem_example.focus(save_all=False, ...)
gem_example.focus(texture_mode=True, ...)
gem_example.focus(unit_to_keep="dSpacing", ...)
gem_example.focus(suffix="-corr", ...)
gem_example = Gem(user_name="Mantid", ...)
gem_example.focus(vanadium_normalisation=True, ...)
# texture_mode = False (or not supplied)
focused_cropping_values = [(550, 19900),  # Bank 1
                           (550, 19900),  # Bank 2
                           (550, 19900),  # Bank 3
                           (550, 19900),  # Bank 4
                           (550, 19480),  # Bank 5
                           (550, 17980)   # Bank 6
                           ]

# texture_mode = True
focused_cropping_values = [(448, 29344),  # Bank 1
                           (390, 19225),  # Bank 2
                           (390, 18673),  # Bank 3
                               ...        # Too many to list here - see gem_advanced_config.py
                           (600, 16828),  # Bank 158
                           (600, 16822),  # Bank 159
                           (600, 16827)   # Bank 160
                           ]
# texture_mode = False (or not supplied)
grouping_file_name: "GEM_Instrument_grouping.cal"

# texture_mode = True
grouping_file_name: "offsets_xie_test_2.cal"
gsas_calib_filename: "GEM_PF1_PROFILE.IPF"
maud_grouping_scheme: [1] * 3 + [2] * 8 + [3] * 20 + [4] * 42 + [5] * 52 + [6] * 35
raw_tof_cropping_values: (500, 20000)
spline_coefficient: 30
subtract_empty_instrument: True
# texture_mode = False (or not supplied)
vanadium_cropping_values = [(510, 19997),  # Bank 1
                            (510, 19997),  # Bank 2
                            (510, 19997),  # Bank 3
                            (510, 19997),  # Bank 4
                            (510, 19500),  # Bank 5
                            (510, 18000)   # Bank 6
                            ]

# texture_mode = True
vanadium_cropping_values = [(75, 34933),   # Bank 1
                            (65, 22887),   # Bank 2
                            (65, 22230),   # Bank 3
                                ...        # Too many banks to list here -see gem_advanced_config.py
                            (100, 20034),  # Bank 158
                            (100, 20026),  # Bank 159
                            (100, 20033)   # Bank 160
                            ]
chemical_formula = "V0.9486 Nb0.0514"
number_density = 0.071
cylinder_sample_height = 4.0
cylinder_sample_radius = 0.4
cylinder_position = [0.0, 0.0, 0.0]