Dans-Diffraction
Diffractometer Simulator GUI
 
Simulate a generic detector situated around the crystal sample.
The sample and detector orientation are specified like a 6-axis diffractometer.
 
The angle conventions are those according to H. You, J. Appl. Cryst. (1999). 32, 614
 
On the top left, the reciprocal lattice is shown and any reflections incident on the detector are highlighted.
 
On the top right, the detector image is shown and incident reflections are highlighted.
 
On the bottom left, the lattice and detector orientation angles are controlled.
 
On the bottom right, the incident beam, intensity calculation options and detector size and shaper are specified.
 
Additional options can be found in the top menu. Any axis can be scanned to plot
the sum of the detector at each step
 
 Dr Daniel G Porter, dan.porter@diamond.ac.uk
 www.diamond.ac.uk
 Diamond Light Source, Chilton, Didcot, Oxon, OX11 0DE, U.K.

Modules
		Dans_Diffraction.functions_crystallography Dans_Diffraction.functions_general Dans_Diffraction.functions_plotting tkinter.messagebox numpy tkinter

Classes
		builtins.object Detector DiffractometerGui Lattice   class Detector(builtins.object)     Detector(distance=1.0, normal_dir=(0, -1.0, 0), x_size=1.0, z_size=1.0, pixel_size=0.01, labmatrix=array([[1., 0., 0.],        [0., 1., 0.],        [0., 0., 1.]]))   Detector class    distance: distance to detector in meters  normal_dir: (dx, dy, dz) detector normal  x_size: detector width along x-axis in meters  z_size: detector height along z-axis in meters   assumes incident vector (0,1,0) rotate delta (about z), gamma (about x)     Methods defined here: __init__(self, distance=1.0, normal_dir=(0, -1.0, 0), x_size=1.0, z_size=1.0, pixel_size=0.01, labmatrix=array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]])) Initialize self.  See help(type(self)) for accurate signature. __repr__(self) Return repr(self). check_vector_incident(self, vectors) Check a vector is in the direction of the detector corners(self) Returns coordinates of 4 corners detector_image(self, iuvw, intensity, peak_width=0.01, background=0) Generate detector image :param iuvw: [nx3] array of relative positions on detector :param intensity: [nx1] array of intensity values :param peak_width: float or [nx1], peak FWHM, in m :param background: float, background level :return: xx, yy, mesh, peak_x[m], peak_y[m] generate_detector = default_fun(*args, **kwargs) height_lim(self) incident_position(self, vectors) Return position of vector incident on detector kfkiq(self, wavelength_a) Return lines traving kf, ki and Q kfkiq_corners(self, wavelength_a) Return lines to corners of kif, ki and Q ki(self, wavelength_a) peak_width_mm(self, delta_theta) Calculate peak width on detector in mm :param delta_theta: float or array, peak width in degrees :return: FWHM in mm q_shape(self, wavelength_a) Return line in reciprocal space tracing the borders of the detector reflection_position(self, qxqyqz, wavelength_a) Return relative position of reflection on detector :param qxqyqz: [nx3] array of reciprocal lattice vectors q = h.a* + k.b* + l.c* :param wavelength_a: incident beam wavelength in Angstroms :return ixyz: [nx3] array of positions on the detector :return uvw: [nx3] array of positions on the detector, relative to detector centre, or NaN if not incident :return diff: [nx1] array of wavevector difference in A-1, where 0 is the condition for diffraction. relative_position(self, vectors) Return a position coordinate relative to detector centre rotate_to(self, delta=0.0, gamma=0.0) Rotate detector position :param delta: float angle in degrees in vertical direction (about diff-z) :param gamma: float angle in degrees in horizontal direction (about diff-x) :return: None set_callbacks(self, generate_detector=None, update_widgets=None, update_plots=None) set_detector(self, distance=1.0, normal_dir=(0, -1.0, 0), x_size=1.0, z_size=1.0, pixel_size=0.01) set_labframe(self, labmatrix) twotheta(self) Return detector angle in degrees update_plots = default_fun(*args, **kwargs) update_widgets = default_fun(*args, **kwargs) width_lim(self) Data descriptors defined here: __dict__ dictionary for instance variables (if defined) __weakref__ list of weak references to the object (if defined) Data and other attributes defined here: normal_dir = array([ 0., -1., 0.]) position = array([0., 0., 0.]) x_axis = array([1., 0., 0.]) z_axis = array([0., 0., 1.])   class DiffractometerGui(builtins.object)     DiffractometerGui(xtl: Dans_Diffraction.classes_crystal.Crystal)   View and edit the symmetry operations     Methods defined here: __init__(self, xtl: Dans_Diffraction.classes_crystal.Crystal) "Initialise fun_i16(self) "Add I16 parameters fun_supernova(self) Add SuperNova parameters fun_wish(self) "Add Wish parameters menu_new(self) Create a new instance menu_options(self) Set plot options menu_orientation(self) Set lattice orientation update(self, event=None) Update plot Data descriptors defined here: __dict__ dictionary for instance variables (if defined) __weakref__ list of weak references to the object (if defined)   class Lattice(builtins.object)     Lattice(crystal: Dans_Diffraction.classes_crystal.Crystal)   Reciprocal Lattice     Methods defined here: __init__(self, crystal: Dans_Diffraction.classes_crystal.Crystal) Initialize self.  See help(type(self)) for accurate signature. generate_hkl(self, wavelength_a, max_q=4) Generate reflection list generate_intensities(self, calculate_index=()) Generate list of structure factors generate_refs = default_fun(*args, **kwargs) get_wavelength = default_fun(*args, **kwargs) latt_str(self) Generate list of reflections rotate_to(self, phi=0.0, chi=0.0, eta=0.0, mu=0.0) set_callbacks(self, generate_refs=None, update_widgets=None, update_plots=None, get_wavelength=None) set_orientation(self, umatrix=None, labmatrix=None) update_plots = default_fun(*args, **kwargs) update_widgets = default_fun(*args, **kwargs) Data descriptors defined here: __dict__ dictionary for instance variables (if defined) __weakref__ list of weak references to the object (if defined)

Functions
		default_fun(*args, **kwargs) generate_reflections(latt: Dans_Diffraction.tkgui.diffractometer.Lattice, det: Dans_Diffraction.tkgui.diffractometer.Detector, minimum_gaussian_intensity=0.01) Calulate reflections on detector reflist_str() Generate string from REFLIST tk_angle_element(name, parent, callback, help_message='', val_range=(-180, 180), initial=0) Slider element tk_beam(parent, xtl, callback) radiation tkinter widgets, returns Latt tk_detector(parent, callback) Create detector options widget tk_help() Display help tk_hkl(parent, latt: Dans_Diffraction.tkgui.diffractometer.Lattice, tth_axis: tkinter.DoubleVar, th_axis: tkinter.DoubleVar, callback) reflection frame tk_orientation(parent, latt: Dans_Diffraction.tkgui.diffractometer.Lattice, det: Dans_Diffraction.tkgui.diffractometer.Detector, callback) Orientation options window tk_plot_options(parent, callback) Plot options window tk_scan(parent, angle_dict, latt, det) update_3d(array, line_obj) Update 3D line object

Data
		BF = ['Palatino', 14] DEFAULT_DET_DISTANCE = 1000 DEFAULT_DET_HEIGHT = 200 DEFAULT_DET_PIXEL = 0.2 DEFAULT_DET_WIDTH = 200 DEFAULT_ENERGY = 8 DEFAULT_MAXQ = 4 DEFAULT_PEAKWIDTH = 0.2 DEFAULT_RESOLUTION = 200 FIGURE_3D_SIZE = [8, 4] FIGURE_DET_SIZE = [7, 4] FIGURE_DPI = 80 HF = ['Courier', 12] LF = ['Palatino', 14] MSG_CHI = "2nd rotation, right handed rotation about y''-axis." MSG_DEL = 'Detector rotation, left handed rotation about diffractometer z-axis' MSG_ETA = "3rd rotation, left handed rotation about z'-axis" MSG_GAM = 'Detector rotation, right handed rotation about diffractometer x-axis' MSG_MU = '4th rotation, right handed rotation about diffractometer x-axis' MSG_PHI = "1st rotation, left handed roation about z'''-axis (crystal axis)" OPTIONS = {'3d_basis': False, '3d_detector_corners': False, '3d_lattice': True, '3d_ref_arrows': False, 'det_clim': [0.0, 1.0], 'det_cmap': 'viridis', 'det_labels': True, 'det_log': False, 'fig_dpi': 80, 'maxq': 4.0, ...} REFLIST = {'color': [], 'detx': array([], dtype=float64), 'dety': array([], dtype=float64), 'fwhm': array([], dtype=float64), 'hkl': array([], shape=(0, 3), dtype=int32), 'hkl_str': [], 'intensity': array([], dtype=float64), 'qxqyqz': array([], shape=(0, 3), dtype=float64), 'scaled': array([], dtype=float64)} SF = ['Palatino', 14] TABLEAU_COLORS = {'tab:blue': '#1f77b4', 'tab:brown': '#8c564b', 'tab:cyan': '#17becf', 'tab:gray': '#7f7f7f', 'tab:green': '#2ca02c', 'tab:olive': '#bcbd22', 'tab:orange': '#ff7f0e', 'tab:pink': '#e377c2', 'tab:purple': '#9467bd', 'tab:red': '#d62728'} TF = ['Palatino', 12] TTF = ('Helvetica', 10, 'bold italic') bkg = 'snow' btn = 'azure' btn2 = 'gold' btn_active = 'grey' btn_txt = 'black' col_cycle = <itertools.cycle object> ety = 'white' ety_txt = 'black' opt = 'azure' opt_active = 'grey' opt_txt = 'black' txtcol = 'black'