Welcome to pyMACS’s documentation!

pyMACS is a python interface to a mcStas simulation of the MACS instrument. There are a few steps to get the package running, but most importantly this must be run on a unix machine with a bash shell. See Installation for further information.

Note

This project is not under active development and is experimental.

Installation

• Installation
  • Configuration of McStas environment
  • Install with pip

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Notebook Tutorials

• pyMACS Introduction
• Emulate a MACS ng0 file
• Resolution function demonstration
• Simulation of measured TiO2 111 peak
• Simulation of the ferromagnet CrI\(_3\), SQW4-component
  • Single Crystal SQW4 process.
• pyMACS plotting capabilities
• Resolution notebook for MACS users - Use colab button for interactivity.
  • Option 1: Resolution matrix for specific H, K, L, \(\Delta\)E
  • Option 2 : Plot multiple resolution ellipsoids in the scattering plane at constant energy.
  • Option 3 : Get FWHM values of dQx, dQy, dQz for an arbitrary list of \(h,k,l,\hbar\omega\)
• Arbitrary Resolution Ellipsoid Simulation Example
  • In this notebook, we will demonstrate the simulation of a single resolution ellipsoid at the (-1.3,-1.3,-0.5) , \(\Delta\)E=3.5 meV position
    • Single Crystal SQW4 process.
    • Perform simulations around the relevant point.

Classes and Methods

• virtualMACS
  • VirtualMACS
    • VirtualMACS.clean_expt_directory()
    • VirtualMACS.clear_ramdisk()
    • VirtualMACS.compileInstr()
    • VirtualMACS.compileMonochromator()
    • VirtualMACS.edit_instr_file()
    • VirtualMACS.load_res_fwhm_interp_objects()
    • VirtualMACS.mount_ramdisk()
    • VirtualMACS.mount_ramdisk_old()
    • VirtualMACS.prepare_expt_directory()
    • VirtualMACS.prepare_old_expt_directory()
    • VirtualMACS.resmat()
    • VirtualMACS.resmat_Elist()
    • VirtualMACS.runKidneyScan()
    • VirtualMACS.runMonoScan()
    • VirtualMACS.script_powder_scan()
    • VirtualMACS.script_scan()
    • VirtualMACS.simulate_ng0()
    • VirtualMACS.simulate_ng0dir()
    • VirtualMACS.unmount_ramdisk()
    • VirtualMACS.write_kidney_paramfile_from_current_params()
    • VirtualMACS.write_mono_paramfile_from_current_params()
• Sample
  • Sample
    • Sample.QE_to_twotheta()
    • Sample.Qmag_HKL()
    • Sample.cif2lau()
    • Sample.fetch_F_HKL()
    • Sample.gen_reflection_list()
    • Sample.gen_unique_coords()
    • Sample.gen_unit_cell_positions()
    • Sample.generate_symmetry_operations()
    • Sample.project_sample_realspace()
    • Sample.twotheta_hkl()
    • Sample.twotheta_hkl_omega()
• kidney
  • Kidney
    • Kidney.generate_kidney_positions()
• monochromator
  • Monochromator
• macsdata
  • Data
    • Data.append_data_matrix_from_csv()
    • Data.bin_constE_slice()
    • Data.combine_all_csv()
    • Data.combine_csv_scans()
    • Data.fake_A3_scan()
    • Data.get_QE_FWHM()
    • Data.import_ng0_to_matrix()
    • Data.load_data_matrix_from_csv()
    • Data.project_data_QE()
    • Data.take_cut()
    • Data.take_slice()
    • Data.take_volume()
    • Data.write_data_to_ng0()
• scripting
  • descr_ellipse()
  • hkl_to_labframe()
  • calc_ellipses()
  • nearest_MACS_resfunc()
  • macs_resfunc()
  • res_ellipses()