# Note: model title and parameter table are inserted automatically r""" This model provides the scattering intensity, *I(q)* = *P(q)* \* *S(q)*, for a lamellar phase where a random distribution in solution are assumed. Here a Caille S(Q) is used for the lamellar stacks. The scattering intensity *I(q)* is .. image:: img/lamellarCailleHG_139.PNG The form factor is .. image:: img/lamellarCailleHG_143.PNG and the structure factor is .. image:: img/lamellarCailleHG_140.PNG where .. image:: img/lamellarCailleHG_141.PNG where |delta|\ T = tail length (or *tail_length*), |delta|\ H = head thickness (or *h_thickness*), |drho|\ H = SLD(headgroup) - SLD(solvent), and |drho|\ T = SLD(tail) - SLD(headgroup). Here *d* = (repeat) spacing, *K* = smectic bending elasticity, *B* = compression modulus, and N = number of lamellar plates (*n_plates*). NB: **When the Caille parameter is greater than approximately 0.8 to 1.0, the assumptions of the model are incorrect.** And due to a complication of the model function, users are responsible for making sure that all the assumptions are handled accurately (see the original reference below for more details). Non-integer numbers of stacks are calculated as a linear combination of results for the next lower and higher values. The 2D scattering intensity is calculated in the same way as 1D, where the *q* vector is defined as .. math:: Q = \sqrt{Q_x^2 + Q_y^2} The returned value is in units of |cm^-1|, on absolute scale. ============== ======== ============= Parameter name Units Default value ============== ======== ============= background |cm^-1| 0.001 sld_head |Ang^-2| 2e-06 scale None 1 sld_solvent |Ang^-2| 6e-06 deltaH |Ang| 2 deltaT |Ang| 10 sld_tail |Ang^-2| 0 n_plates None 30 spacing |Ang| 40 caille |Ang^-2| 0.001 ============== ======== ============= .. image:: img/lamellarCailleHG_142.jpg *Figure. 1D plot using the default values (w/6000 data point).* Our model uses the form factor calculations implemented in a c-library provided by the NIST Center for Neutron Research (Kline, 2006). REFERENCE F Nallet, R Laversanne, and D Roux, J. Phys. II France, 3, (1993) 487-502 also in J. Phys. Chem. B, 105, (2001) 11081-11088 """ from numpy import pi, inf name = "lamellarCailleHG" title = "Random lamellar sheet with Caille structure factor" description = """\ [Random lamellar phase with Caille structure factor] randomly oriented stacks of infinite sheets with Caille S(Q), having polydisperse spacing. layer thickness =(H+T+T+H) = 2(Head+Tail) sld = Tail scattering length density sld_head = Head scattering length density sld_solvent = solvent scattering length density background = incoherent background scale = scale factor """ category = "shape:lamellae" parameters = [ # [ "name", "units", default, [lower, upper], "type", # "description" ], [ "tail_length", "Ang", 10, [0, inf], "volume", "Tail thickness" ], [ "head_length", "Ang", 2, [0, inf], "volume", "head thickness" ], [ "Nlayers", "", 30, [0, inf], "", "Number of layers" ], [ "spacing", "Ang", 40., [0.0,inf], "volume", "d-spacing of Caille S(Q)" ], [ "Caille_parameter", "", 0.001, [0.0,0.8], "", "Caille parameter" ], [ "sld", "1e-6/Ang^2", 0.4, [-inf,inf], "", "Tail scattering length density" ], [ "head_sld", "1e-6/Ang^2", 2.0, [-inf,inf], "", "Head scattering length density" ], [ "solvent_sld", "1e-6/Ang^2", 6, [-inf,inf], "", "Solvent scattering length density" ], ] source = [ "lamellarCailleHG_kernel.c"] # No volume normalization despite having a volume parameter # This should perhaps be volume normalized? form_volume = """ return 1.0; """ Iqxy = """ // never called since no orientation or magnetic parameters. return -1.0; """ # ER defaults to 0.0 # VR defaults to 1.0 demo = dict( scale=1, background=0, Nlayers=20,spacing=200., Caille_parameter=0.05, tail_length=15,head_length=10, sld=-1, head_sld=4.0, solvent_sld=6.0, tail_length_pd= 0.1, tail_length_pd_n=20, head_length_pd= 0.05, head_length_pd_n=30, spacing_pd= 0.2, spacing_pd_n=40 ) oldname = 'LamellarPSHGModel' oldpars = dict(tail_length='deltaT',head_length='deltaH',Nlayers='n_plates',Caille_parameter='caille', sld='sld_tail', head_sld='sld_head',solvent_sld='sld_solvent')