Changeset 1ed3834 in sasview for sansmodels
- Timestamp:
- Apr 16, 2009 4:37:39 PM (16 years ago)
- Branches:
- master, ESS_GUI, ESS_GUI_Docs, ESS_GUI_batch_fitting, ESS_GUI_bumps_abstraction, ESS_GUI_iss1116, ESS_GUI_iss879, ESS_GUI_iss959, ESS_GUI_opencl, ESS_GUI_ordering, ESS_GUI_sync_sascalc, costrafo411, magnetic_scatt, release-4.1.1, release-4.1.2, release-4.2.2, release_4.0.1, ticket-1009, ticket-1094-headless, ticket-1242-2d-resolution, ticket-1243, ticket-1249, ticket885, unittest-saveload
- Children:
- fca9cbd9
- Parents:
- 3fef0a8
- Location:
- sansmodels/src/sans/models
- Files:
-
- 29 edited
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BEPolyelectrolyte.py (modified) (3 diffs)
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CoreShellCylinderModel.py (modified) (3 diffs)
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CoreShellModel.py (modified) (3 diffs)
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CylinderModel.py (modified) (3 diffs)
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DABModel.py (modified) (1 diff)
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DebyeModel.py (modified) (2 diffs)
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EllipsoidModel.py (modified) (2 diffs)
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EllipticalCylinderModel.py (modified) (2 diffs)
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FractalModel.py (modified) (2 diffs)
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GuinierModel.py (modified) (2 diffs)
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HardsphereStructure.py (modified) (3 diffs)
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HayterMSAStructure.py (modified) (3 diffs)
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LorentzModel.py (modified) (2 diffs)
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PorodModel.py (modified) (1 diff)
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PowerLawModel.py (modified) (1 diff)
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SphereModel.py (modified) (2 diffs)
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SquareWellStructure.py (modified) (3 diffs)
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StickyHSStructure.py (modified) (3 diffs)
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TeubnerStreyModel.py (modified) (1 diff)
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c_extensions/Hardsphere.h (modified) (3 diffs)
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c_extensions/HayterMSA.h (modified) (2 diffs)
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c_extensions/SquareWell.h (modified) (3 diffs)
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c_extensions/StickyHS.h (modified) (2 diffs)
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c_extensions/core_shell.h (modified) (2 diffs)
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c_extensions/core_shell_cylinder.h (modified) (3 diffs)
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c_extensions/cylinder.h (modified) (2 diffs)
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c_extensions/ellipsoid.h (modified) (2 diffs)
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c_extensions/elliptical_cylinder.h (modified) (1 diff)
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c_extensions/sphere.h (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
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sansmodels/src/sans/models/BEPolyelectrolyte.py
r0824909 r1ed3834 16 16 17 17 F(x) = K*1/(4*pi*Lb*(alpha)^(2))*(q^(2)+k2)/(1+(r02)^(2))*(q^(2)+k2)\ 18 *(q^(2)-(12*h*C/b^(2))) 18 *(q^(2)-(12*h*C/b^(2))) 19 19 20 20 The model has Eight parameters: … … 40 40 F(x) = K*1/(4*pi*Lb*(alpha)^(2))*(q^(2)+k^(2))/(1+(r02)^(2)) 41 41 *(q^(2)+k^(2))*(q^(2)-(12*h*C/b^(2)))+bkd 42 42 43 The model has Eight parameters: 43 44 K = Constrast factor of the polymer … … 65 66 self.details = {} 66 67 self.details['k'] = ['[barns]', None, None] 67 self.details['lb'] = ['[ Å]', None, None]68 self.details['h'] = ['[1/ ų]', None, None]69 self.details['b'] = ['[ Å]', None, None]68 self.details['lb'] = ['[A]', None, None] 69 self.details['h'] = ['[1/A³]', None, None] 70 self.details['b'] = ['[A]', None, None] 70 71 self.details['cs'] = ['[mol/L]', None, None] 71 72 self.details['alpha'] = ['', None, None] -
sansmodels/src/sans/models/CoreShellCylinderModel.py
r0824909 r1ed3834 33 33 List of default parameters: 34 34 scale = 1.0 35 radius = 20.0 [ Å]36 thickness = 10.0 [ Å]37 length = 400.0 [ Å]38 core_sld = 1e-006 [1/ Ų]39 shell_sld = 4e-006 [1/ Ų]40 solvent_sld = 1e-006 [1/ Ų]35 radius = 20.0 [A] 36 thickness = 10.0 [A] 37 length = 400.0 [A] 38 core_sld = 1e-006 [1/A²] 39 shell_sld = 4e-006 [1/A²] 40 solvent_sld = 1e-006 [1/A²] 41 41 background = 0.0 [1/cm] 42 42 axis_theta = 1.57 [rad] … … 55 55 self.name = "CoreShellCylinderModel" 56 56 ## Model description 57 self.description ="""P(q,alpha)= scale/Vs*f(q)^(2) + bkg Where:\n\ 58 f(q)= 2(core_sld- solvant_sld)* Vc*sin[qLcos(alpha/2)]/\n\ 59 [qLcos(alpha/2)]*J1(qRsin(alpha))/[qRsin(alpha)] +\n 60 2(shell_sld-solvent_sld)*Vs 61 *sin[q(L+T)cos(alpha/2)]/[[q(L+T)cos(alpha/2)] 62 *J1(q(R+T)sin(alpha))/q(R+T)sin(alpha)] 63 alpha:is the angle between the axis of the cylinder 64 and the q-vector 57 self.description ="""P(q,alpha)= scale/Vs*f(q)^(2) + bkg, where: f(q)= 2(core_sld 58 - solvant_sld)* Vc*sin[qLcos(alpha/2)] 59 /[qLcos(alpha/2)]*J1(qRsin(alpha)) 60 /[qRsin(alpha)]+2(shell_sld-solvent_sld) 61 *Vs*sin[q(L+T)cos(alpha/2)][[q(L+T) 62 *cos(alpha/2)]*J1(q(R+T)sin(alpha)) 63 /q(R+T)sin(alpha)] 64 65 alpha:is the angle between the axis of 66 the cylinder and the q-vector 65 67 Vs: the volume of the outer shell 66 68 Vc: the volume of the core 67 69 L: the length of the core 68 shell_sld: the scattering length density of the shell 69 solvent_sld: the scattering length density of the solvent 70 shell_sld: the scattering length density 71 of the shell 72 solvent_sld: the scattering length density 73 of the solvent 70 74 bkg: the background 71 75 T: the thickness … … 79 83 self.details = {} 80 84 self.details['scale'] = ['', None, None] 81 self.details['radius'] = ['[ Å]', None, None]82 self.details['thickness'] = ['[ Å]', None, None]83 self.details['length'] = ['[ Å]', None, None]84 self.details['core_sld'] = ['[1/ Ų]', None, None]85 self.details['shell_sld'] = ['[1/ Ų]', None, None]86 self.details['solvent_sld'] = ['[1/ Ų]', None, None]85 self.details['radius'] = ['[A]', None, None] 86 self.details['thickness'] = ['[A]', None, None] 87 self.details['length'] = ['[A]', None, None] 88 self.details['core_sld'] = ['[1/A²]', None, None] 89 self.details['shell_sld'] = ['[1/A²]', None, None] 90 self.details['solvent_sld'] = ['[1/A²]', None, None] 87 91 self.details['background'] = ['[1/cm]', None, None] 88 92 self.details['axis_theta'] = ['[rad]', None, None] -
sansmodels/src/sans/models/CoreShellModel.py
r0824909 r1ed3834 33 33 List of default parameters: 34 34 scale = 1.0 35 radius = 60.0 [ Å]36 thickness = 10.0 [ Å]37 core_sld = 1e-006 [1/ Ų]38 shell_sld = 2e-006 [1/ Ų]39 solvent_sld = 3e-006 [1/ Ų]35 radius = 60.0 [A] 36 thickness = 10.0 [A] 37 core_sld = 1e-006 [1/A²] 38 shell_sld = 2e-006 [1/A²] 39 solvent_sld = 3e-006 [1/A²] 40 40 background = 0.0 [1/cm] 41 41 … … 52 52 self.name = "CoreShellModel" 53 53 ## Model description 54 self.description =""" Form factor for a monodisperse spherical particle with 55 particle with a core-shell structure: 54 self.description ="""Form factor for a monodisperse spherical particle with particle 55 with a core-shell structure: 56 56 57 The form factor is normalized by the 57 58 total particle volume. 58 59 59 radius: core radius 60 thickness: shell thickness 60 radius: core radius, thickness: shell thickness 61 61 62 62 Ref: Guinier, A. and G. Fournet, … … 66 66 self.details = {} 67 67 self.details['scale'] = ['', None, None] 68 self.details['radius'] = ['[ Å]', None, None]69 self.details['thickness'] = ['[ Å]', None, None]70 self.details['core_sld'] = ['[1/ Ų]', None, None]71 self.details['shell_sld'] = ['[1/ Ų]', None, None]72 self.details['solvent_sld'] = ['[1/ Ų]', None, None]68 self.details['radius'] = ['[A]', None, None] 69 self.details['thickness'] = ['[A]', None, None] 70 self.details['core_sld'] = ['[1/A²]', None, None] 71 self.details['shell_sld'] = ['[1/A²]', None, None] 72 self.details['solvent_sld'] = ['[1/A²]', None, None] 73 73 self.details['background'] = ['[1/cm]', None, None] 74 74 -
sansmodels/src/sans/models/CylinderModel.py
r0824909 r1ed3834 33 33 List of default parameters: 34 34 scale = 1.0 35 radius = 20.0 [ Å]36 length = 400.0 [ Å]37 contrast = 3e-006 [1/ Ų]35 radius = 20.0 [A] 36 length = 400.0 [A] 37 contrast = 3e-006 [1/A²] 38 38 background = 0.0 [1/cm] 39 39 cyl_theta = 1.0 [rad] … … 52 52 self.name = "CylinderModel" 53 53 ## Model description 54 self.description =""" P(q,alpha)= scale/V*f(q)^(2)+bkg55 f(q)= 2*(scatter_sld - solvent_sld)*V56 *sin(qLcos(alpha/2))/[qLcos(alpha/2)]57 *J1(qRsin(alpha/2))/[qRsin(alpha)]54 self.description =""" f(q)= 2*(scatter_sld - solvent_sld)*V*sin(qLcos(alpha/2)) 55 /[qLcos(alpha/2)]*J1(qRsin(alpha/2))/[qRsin(alpha)] 56 57 P(q,alpha)= scale/V*f(q)^(2)+bkg 58 58 V: Volume of the cylinder 59 59 R: Radius of the cylinder 60 60 L: Length of the cylinder 61 61 J1: The bessel function 62 alpha: angle betweenthe axis of the cylinder 63 and the q-vector for 1D:the ouput is 64 P(q)=scale/V*integral from pi/2 to zero of 62 alpha: angle betweenthe axis of the 63 cylinder and the q-vector for 1D 64 :the ouput is P(q)=scale/V*integral 65 from pi/2 to zero of... 65 66 f(q)^(2)*sin(alpha)*dalpha+ bkg""" 66 67 … … 68 69 self.details = {} 69 70 self.details['scale'] = ['', None, None] 70 self.details['radius'] = ['[ Å]', None, None]71 self.details['length'] = ['[ Å]', None, None]72 self.details['contrast'] = ['[1/ Ų]', None, None]71 self.details['radius'] = ['[A]', None, None] 72 self.details['length'] = ['[A]', None, None] 73 self.details['contrast'] = ['[1/A²]', None, None] 73 74 self.details['background'] = ['[1/cm]', None, None] 74 75 self.details['cyl_theta'] = ['[rad]', None, None] -
sansmodels/src/sans/models/DABModel.py
r0824909 r1ed3834 43 43 ## Parameter details [units, min, max] 44 44 self.details = {} 45 self.details['length'] = ['[ Å]', None, None]45 self.details['length'] = ['[A]', None, None] 46 46 self.details['scale'] = ['', None, None] 47 47 self.details['background'] = ['[1/cm]', None, None] -
sansmodels/src/sans/models/DebyeModel.py
r0824909 r1ed3834 35 35 F(x) = 2( exp(-x) + x - 1 )/x**2 36 36 with x = (q*R_g)**2 37 37 38 The model has three parameters: 38 39 Rg = radius of gyration … … 48 49 ## Parameter details [units, min, max] 49 50 self.details = {} 50 self.details['rg'] = ['[ Å]', None, None]51 self.details['rg'] = ['[A]', None, None] 51 52 self.details['scale'] = ['', None, None] 52 53 self.details['background'] = ['[1/cm]', None, None] -
sansmodels/src/sans/models/EllipsoidModel.py
r0824909 r1ed3834 33 33 List of default parameters: 34 34 scale = 1.0 35 radius_a = 20.0 [ Å]36 radius_b = 400.0 [ Å]37 contrast = 3e-006 [1/ Ų]35 radius_a = 20.0 [A] 36 radius_b = 400.0 [A] 37 contrast = 3e-006 [1/A²] 38 38 background = 0.0 [1/cm] 39 39 axis_theta = 1.57 [rad] … … 52 52 self.name = "EllipsoidModel" 53 53 ## Model description 54 self.description =""""P(q.alpha)= scale*f(q)^(2)+ bkg 55 f(q)= 3*(scatter_sld- scatter_solvent)*V56 *[sin(q*r(Ra,Rb,alpha))-q*r*cos(qr(Ra,Rb,alpha))]54 self.description =""""P(q.alpha)= scale*f(q)^(2)+ bkg, where f(q)= 3*(scatter_sld 55 - scatter_solvent)*V*[sin(q*r(Ra,Rb,alpha)) 56 -q*r*cos(qr(Ra,Rb,alpha))] 57 57 /[qr(Ra,Rb,alpha)]^(3)" 58 58 59 r(Ra,Rb,alpha)= [Rb^(2)*(sin(alpha))^(2) 59 60 + Ra^(2)*(cos(alpha))^(2)]^(1/2) 60 scatter_sld: scattering length density of the scatter 61 solvent_sld: scattering length density of the solvent 61 62 scatter_sld: SLD of the scatter 63 solvent_sld: SLD of the solvent 64 contrast: SLD difference between scatter 65 and solvent 62 66 V: volune of the Eliipsoid 63 Ra: radius along the rotation axis of the Ellipsoid 64 Rb: radius perpendicular to the rotation axis of the ellipsoid""" 67 Ra: radius along the rotation axis 68 of the Ellipsoid 69 Rb: radius perpendicular to the 70 rotation axis of the ellipsoid""" 65 71 66 72 ## Parameter details [units, min, max] 67 73 self.details = {} 68 74 self.details['scale'] = ['', None, None] 69 self.details['radius_a'] = ['[ Å]', None, None]70 self.details['radius_b'] = ['[ Å]', None, None]71 self.details['contrast'] = ['[1/ Ų]', None, None]75 self.details['radius_a'] = ['[A]', None, None] 76 self.details['radius_b'] = ['[A]', None, None] 77 self.details['contrast'] = ['[1/A²]', None, None] 72 78 self.details['background'] = ['[1/cm]', None, None] 73 79 self.details['axis_theta'] = ['[rad]', None, None] -
sansmodels/src/sans/models/EllipticalCylinderModel.py
r0824909 r1ed3834 33 33 List of default parameters: 34 34 scale = 1.0 35 r_minor = 20.0 [ Å]35 r_minor = 20.0 [A] 36 36 r_ratio = 1.5 37 length = 400.0 [ Å]38 contrast = 3e-006 [1/ Ų]37 length = 400.0 [A] 38 contrast = 3e-006 [1/A²] 39 39 background = 0.0 [1/cm] 40 40 cyl_theta = 1.57 [rad] … … 59 59 self.details = {} 60 60 self.details['scale'] = ['', None, None] 61 self.details['r_minor'] = ['[ Å]', None, None]61 self.details['r_minor'] = ['[A]', None, None] 62 62 self.details['r_ratio'] = ['', None, None] 63 self.details['length'] = ['[ Å]', None, None]64 self.details['contrast'] = ['[1/ Ų]', None, None]63 self.details['length'] = ['[A]', None, None] 64 self.details['contrast'] = ['[1/A²]', None, None] 65 65 self.details['background'] = ['[1/cm]', None, None] 66 66 self.details['cyl_theta'] = ['[rad]', None, None] -
sansmodels/src/sans/models/FractalModel.py
r0824909 r1ed3834 37 37 self.description=""" 38 38 I(x)= P(x)*S(x) + bkd 39 p(x)= scale* V^(2)*delta^(2)* F(x*Radius)^(2) 40 F(x) = 3*[sin(x)-xcos(x)]/x**3 39 40 p(x)= scale* V^(2)*delta^(2)* F(x*radius)^(2) 41 F(x) = 3*[sin(x)-x cos(x)]/x**3 42 41 43 The model has Seven parameters: 42 44 scale = Volume fraction … … 62 64 self.details = {} 63 65 self.details['scale'] = ['', None, None] 64 self.details['radius'] = ['[ Å]', None, None]66 self.details['radius'] = ['[A]', None, None] 65 67 self.details['fractal_dim'] = ['', 0, None] 66 self.details['corr_length'] = ['[ Å]', None, None]67 self.details['block_sld'] = ['[1/ Ų]', None, None]68 self.details['solvent_sld'] = ['[1/ Ų]', None, None]68 self.details['corr_length'] = ['[A]', None, None] 69 self.details['block_sld'] = ['[1/A²]', None, None] 70 self.details['solvent_sld'] = ['[1/A²]', None, None] 69 71 self.details['background'] = ['[1/cm]', None, None] 70 72 -
sansmodels/src/sans/models/GuinierModel.py
r0824909 r1ed3834 28 28 ## Name of the model 29 29 self.name = "Guinier" 30 self.description=" I(q) = I_0 exp ( - R_g^2 q^2 / 3.0 )\ 31 List of default parameters:\ 32 I_0 = Scale\ 33 R_g = Radius of gyration" 30 self.description=""" I(q) = I_0 exp ( - R_g^2 q^2 / 3.0 ) 31 32 List of default parameters: 33 I_0 = Scale 34 R_g = Radius of gyration""" 34 35 ## Define parameters 35 36 self.params = {} … … 40 41 self.details = {} 41 42 self.details['scale'] = ['[1/cm]', None, None] 42 self.details['rg'] = ['[ Å]', None, None]43 self.details['rg'] = ['[A]', None, None] 43 44 #list of parameter that cannot be fitted 44 45 self.fixed= [] -
sansmodels/src/sans/models/HardsphereStructure.py
r0824909 r1ed3834 32 32 for details of the model. 33 33 List of default parameters: 34 radius = 50.0 [ Å]34 radius = 50.0 [A] 35 35 volfraction = 0.2 36 36 … … 47 47 self.name = "HardsphereStructure" 48 48 ## Model description 49 self.description ="""Structure factor for interacting particles: 49 self.description ="""Structure factor for interacting particles: . 50 50 51 51 The interparticle potential is … … 57 57 V:The volume fraction 58 58 59 Ref: Percus., J. K.,etc., J. Phy. Rev.60 1958, 110, 1."""59 Ref: Percus., J. K.,etc., J. Phy. 60 Rev. 1958, 110, 1.""" 61 61 62 62 ## Parameter details [units, min, max] 63 63 self.details = {} 64 self.details['radius'] = ['[ Å]', None, None]64 self.details['radius'] = ['[A]', None, None] 65 65 self.details['volfraction'] = ['', None, None] 66 66 -
sansmodels/src/sans/models/HayterMSAStructure.py
r0824909 r1ed3834 32 32 for details of the model. 33 33 List of default parameters: 34 radius = 20.75 [ Å]34 radius = 20.75 [A] 35 35 charge = 19.0 36 36 volfraction = 0.0192 … … 51 51 self.name = "HayterMSAStructure" 52 52 ## Model description 53 self.description ="""To calculate the structure factor (the Fourier transform 54 of the pair correlation function g(r)) for 55 a system of charged, spheroidal objects in 56 a dielectric medium. When combined with an 57 appropriate form factor, this allows 58 for inclusion of the interparticle 59 interference effects due to screened coulomb 60 repulsion between charged particles. 61 (note: charge > 0 required.) 53 self.description ="""To calculate the structure factor (the Fourier transform of the 54 pair correlation function g(r)) for a system of 55 charged, spheroidal objects in a dielectric 56 medium. 57 When combined with an appropriate form 58 factor, this allows for inclusion of 59 the interparticle interference effects 60 due to screened coulomb repulsion between 61 charged particles. 62 (Note: charge > 0 required.) 62 63 63 64 Ref: JP Hansen and JB Hayter, Molecular … … 67 68 ## Parameter details [units, min, max] 68 69 self.details = {} 69 self.details['radius'] = ['[ Å]', None, None]70 self.details['radius'] = ['[A]', None, None] 70 71 self.details['charge'] = ['', None, None] 71 72 self.details['volfraction'] = ['', None, None] -
sansmodels/src/sans/models/LorentzModel.py
r0824909 r1ed3834 29 29 ## Name of the model 30 30 self.name = "Lorentz" 31 self.description="Lorentz (Ornstein-Zernicke) model.\n\ 32 F(x) = scale/( 1 + (x*L)^2 ) + bkd \nThe model has three parameters:\n \ 31 self.description="""Lorentz (Ornstein-Zernicke) model. 32 F(x) = scale/( 1 + (x*L)^2 ) + bkd 33 34 The model has three parameters: 33 35 L = screen Length\n\ 34 36 scale = scale factor\n\ 35 bkd = incoherent background" 37 bkd = incoherent background""" 36 38 ## Define parameters 37 39 self.params = {} … … 42 44 ## Parameter details [units, min, max] 43 45 self.details = {} 44 self.details['length'] = ['[ Å]', None, None]46 self.details['length'] = ['[A]', None, None] 45 47 self.details['scale'] = ['', None, None] 46 48 self.details['background'] = ['[1/cm]', None, None] -
sansmodels/src/sans/models/PorodModel.py
r0824909 r1ed3834 33 33 ## Parameter details [units, min, max] 34 34 self.details = {} 35 self.details['scale'] = ['[1/ Å^4]', None, None]35 self.details['scale'] = ['[1/(cm A^4)]', None, None] 36 36 self.details['background'] = ['[1/cm]', None, None] 37 37 #list of parameter that cannot be fitted -
sansmodels/src/sans/models/PowerLawModel.py
r0824909 r1ed3834 37 37 self.description=""" The Power_Law model. 38 38 F(x) = scale* (|x|)^(-m) + bkd 39 39 40 The model has three parameters: 40 41 m = power -
sansmodels/src/sans/models/SphereModel.py
r0824909 r1ed3834 33 33 List of default parameters: 34 34 scale = 1.0 35 radius = 60.0 [ Å]36 contrast = 1e-006 [1/ Ų]35 radius = 60.0 [A] 36 contrast = 1e-006 [1/A²] 37 37 background = 0.0 [1/cm] 38 38 … … 49 49 self.name = "SphereModel" 50 50 ## Model description 51 self.description ="""P(q)=(scale/V) 52 *[3V(scatter_sld-solvent_sld)*(sin(qR)-qRcos(qR))/(qR)^3]^(2) 53 +bkg 54 bkg: background level 55 R: radius of the sphere 51 self.description ="""P(q)=(scale/V)*[3V(scatter_sld-solvent_sld)*(sin(qR)-qRcos(qR)) 52 /(qR)^3]^(2)+bkg 53 54 bkg:background, R: radius of sphere 56 55 V:The volume of the scatter 57 scatter_sld: the scattering length density of the scatter 58 solvent_sld: the scattering length density of the solvent""" 56 contrast:SLD difference between 57 scatter and solvent 58 scatter_sld: the SLD of the scatter 59 solvent_sld: the SLD of the solvent 60 """ 59 61 60 62 ## Parameter details [units, min, max] 61 63 self.details = {} 62 64 self.details['scale'] = ['', None, None] 63 self.details['radius'] = ['[ Å]', None, None]64 self.details['contrast'] = ['[1/ Ų]', None, None]65 self.details['radius'] = ['[A]', None, None] 66 self.details['contrast'] = ['[1/A²]', None, None] 65 67 self.details['background'] = ['[1/cm]', None, None] 66 68 -
sansmodels/src/sans/models/SquareWellStructure.py
r0824909 r1ed3834 32 32 for details of the model. 33 33 List of default parameters: 34 radius = 50.0 [ Å]34 radius = 50.0 [A] 35 35 volfraction = 0.04 36 36 welldepth = 1.5 [kT] … … 49 49 self.name = "SquareWellStructure" 50 50 ## Model description 51 self.description =""" Structure Factor for interacting particles: 51 self.description =""" Structure Factor for interacting particles: . 52 52 53 53 The interaction potential is … … 57 57 = 0 , r >= 2Rw 58 58 59 R: radius (A)of the particle, v: volume fraction 59 R: radius (A)of the particle 60 v: volume fraction 60 61 d: well depth 61 w: well width; multiples of the particle diameter 62 w: well width; multiples of the 63 particle diameter 62 64 63 Ref: Sharma, R. V.; Sharma, K. C., Physica,64 1977, 89A, 213."""65 Ref: Sharma, R. V.; Sharma, 66 K. C., Physica, 1977, 89A, 213.""" 65 67 66 68 ## Parameter details [units, min, max] 67 69 self.details = {} 68 self.details['radius'] = ['[ Å]', None, None]70 self.details['radius'] = ['[A]', None, None] 69 71 self.details['volfraction'] = ['', None, None] 70 72 self.details['welldepth'] = ['[kT]', None, None] -
sansmodels/src/sans/models/StickyHSStructure.py
r0824909 r1ed3834 32 32 for details of the model. 33 33 List of default parameters: 34 radius = 50.0 [ Å]34 radius = 50.0 [A] 35 35 volfraction = 0.1 36 36 perturb = 0.05 … … 49 49 self.name = "StickyHSStructure" 50 50 ## Model description 51 self.description =""" Structure Factor for interacting particles: 51 self.description =""" Structure Factor for interacting particles: . 52 52 53 53 The interaction potential is … … 63 63 v: The volume fraction , v > 0 64 64 65 Ref: Menon, S. V. G.,et.al., J. Chem. Phys.,66 1991, 95(12), 9186-9190."""65 Ref: Menon, S. V. G.,et.al., J. Chem. 66 Phys., 1991, 95(12), 9186-9190.""" 67 67 68 68 ## Parameter details [units, min, max] 69 69 self.details = {} 70 self.details['radius'] = ['[ Å]', None, None]70 self.details['radius'] = ['[A]', None, None] 71 71 self.details['volfraction'] = ['', None, None] 72 72 self.details['perturb'] = ['', None, None] -
sansmodels/src/sans/models/TeubnerStreyModel.py
r0824909 r1ed3834 33 33 self.description="""The TeubnerStrey model. 34 34 F(x) = 1/( scale + c1*(x)^(2)+ c2*(x)^(4)) + bkd 35 35 36 The model has Four parameters: 36 37 scale = scale factor -
sansmodels/src/sans/models/c_extensions/Hardsphere.h
r70faf5d r1ed3834 7 7 //[PYTHONCLASS] = HardsphereStructure 8 8 //[DISP_PARAMS] = radius 9 //[DESCRIPTION] =<text>Structure factor for interacting particles: 9 //[DESCRIPTION] =<text>Structure factor for interacting particles: . 10 10 // 11 11 // The interparticle potential is … … 17 17 // V:The volume fraction 18 18 // 19 // Ref: Percus., J. K.,etc., J. Phy. Rev.20 // 1958, 110, 1.19 // Ref: Percus., J. K.,etc., J. Phy. 20 // Rev. 1958, 110, 1. 21 21 // </text> 22 22 //[FIXED]= radius.width … … 24 24 25 25 typedef struct { 26 /// Radius of hardsphere [ Å]27 // [DEFAULT]=radius=50.0 [ Å]26 /// Radius of hardsphere [A] 27 // [DEFAULT]=radius=50.0 [A] 28 28 double radius; 29 29 -
sansmodels/src/sans/models/c_extensions/HayterMSA.h
r70faf5d r1ed3834 7 7 //[PYTHONCLASS] = HayterMSAStructure 8 8 //[DISP_PARAMS] = radius 9 //[DESCRIPTION] =<text>To calculate the structure factor (the Fourier transform 10 // of the pair correlation function g(r)) for 11 // a system of charged, spheroidal objects in 12 // a dielectric medium. When combined with an 13 // appropriate form factor, this allows 14 // for inclusion of the interparticle 15 // interference effects due to screened coulomb 16 // repulsion between charged particles. 17 // (note: charge > 0 required.) 9 //[DESCRIPTION] =<text>To calculate the structure factor (the Fourier transform of the 10 // pair correlation function g(r)) for a system of 11 // charged, spheroidal objects in a dielectric 12 // medium. 13 // When combined with an appropriate form 14 // factor, this allows for inclusion of 15 // the interparticle interference effects 16 // due to screened coulomb repulsion between 17 // charged particles. 18 // (Note: charge > 0 required.) 18 19 // 19 20 // Ref: JP Hansen and JB Hayter, Molecular … … 24 25 25 26 typedef struct { 26 /// Radius of particle [ Å]27 // [DEFAULT]=radius=20.75 [ Å]27 /// Radius of particle [A] 28 // [DEFAULT]=radius=20.75 [A] 28 29 double radius; 29 30 -
sansmodels/src/sans/models/c_extensions/SquareWell.h
r70faf5d r1ed3834 6 6 // [PYTHONCLASS] = SquareWellStructure 7 7 // [DISP_PARAMS] = radius 8 // [DESCRIPTION] = <text> Structure Factor for interacting particles: 8 // [DESCRIPTION] = <text> Structure Factor for interacting particles: . 9 9 // 10 10 // The interaction potential is … … 14 14 // = 0 , r >= 2Rw 15 15 // 16 // R: radius (A)of the particle, v: volume fraction 16 // R: radius (A)of the particle 17 // v: volume fraction 17 18 // d: well depth 18 // w: well width; multiples of the particle diameter 19 // w: well width; multiples of the 20 // particle diameter 19 21 // 20 // Ref: Sharma, R. V.; Sharma, K. C., Physica,21 // 22 // Ref: Sharma, R. V.; Sharma, 23 // K. C., Physica, 1977, 89A, 213. 22 24 // </text> 23 25 // [FIXED]= radius.width … … 26 28 27 29 typedef struct { 28 /// Radius of particle [ Å]29 // [DEFAULT]=radius=50.0 [ Å]30 /// Radius of particle [A] 31 // [DEFAULT]=radius=50.0 [A] 30 32 double radius; 31 33 -
sansmodels/src/sans/models/c_extensions/StickyHS.h
r70faf5d r1ed3834 7 7 //[PYTHONCLASS] = StickyHSStructure 8 8 //[DISP_PARAMS] = radius 9 //[DESCRIPTION] =<text> Structure Factor for interacting particles: 9 //[DESCRIPTION] =<text> Structure Factor for interacting particles: . 10 10 // 11 11 // The interaction potential is … … 21 21 // v: The volume fraction , v > 0 22 22 // 23 // Ref: Menon, S. V. G.,et.al., J. Chem. Phys.,24 // 23 // Ref: Menon, S. V. G.,et.al., J. Chem. 24 // Phys., 1991, 95(12), 9186-9190. 25 25 // </text> 26 26 //[FIXED]= radius.width 27 27 typedef struct { 28 /// Radius of hardsphere [ Å]29 // [DEFAULT]=radius=50.0 [ Å]28 /// Radius of hardsphere [A] 29 // [DEFAULT]=radius=50.0 [A] 30 30 double radius; 31 31 -
sansmodels/src/sans/models/c_extensions/core_shell.h
r70faf5d r1ed3834 7 7 //[PYTHONCLASS] = CoreShellModel 8 8 //[DISP_PARAMS] = radius, thickness 9 //[DESCRIPTION] =<text> Form factor for a monodisperse spherical particle with 10 // particle with a core-shell structure: 9 //[DESCRIPTION] =<text>Form factor for a monodisperse spherical particle with particle 10 // with a core-shell structure: 11 // 11 12 // The form factor is normalized by the 12 13 // total particle volume. 13 14 // 14 // radius: core radius 15 // thickness: shell thickness 15 // radius: core radius, thickness: shell thickness 16 16 // 17 17 // Ref: Guinier, A. and G. Fournet, … … 25 25 // [DEFAULT]=scale=1.0 26 26 double scale; 27 /// Core Radius [ Å] 60.028 // [DEFAULT]=radius=60.0 [ Å]27 /// Core Radius [A] 60.0 28 // [DEFAULT]=radius=60.0 [A] 29 29 double radius; 30 /// Shell Thickness [ Å] 10.031 // [DEFAULT]=thickness=10 [ Å]30 /// Shell Thickness [A] 10.0 31 // [DEFAULT]=thickness=10 [A] 32 32 double thickness; 33 /// Core SLD [1/ Ų] 1.0e-634 // [DEFAULT]=core_sld=1.0e-6 [1/ Ų]33 /// Core SLD [1/A²] 1.0e-6 34 // [DEFAULT]=core_sld=1.0e-6 [1/A²] 35 35 double core_sld; 36 /// Shell SLD [1/ Ų] 2.0e-637 // [DEFAULT]=shell_sld=2.0e-6 [1/ Ų]36 /// Shell SLD [1/A²] 2.0e-6 37 // [DEFAULT]=shell_sld=2.0e-6 [1/A²] 38 38 double shell_sld; 39 /// Solvent SLD [1/ Ų] 3.0e-640 // [DEFAULT]=solvent_sld=3.0e-6 [1/ Ų]39 /// Solvent SLD [1/A²] 3.0e-6 40 // [DEFAULT]=solvent_sld=3.0e-6 [1/A²] 41 41 double solvent_sld; 42 42 /// Incoherent Background [1/cm] 0.000 -
sansmodels/src/sans/models/c_extensions/core_shell_cylinder.h
r70faf5d r1ed3834 7 7 //[PYTHONCLASS] = CoreShellCylinderModel 8 8 //[DISP_PARAMS] = radius, thickness, length, axis_theta, axis_phi 9 //[DESCRIPTION] = <text>P(q,alpha)= scale/Vs*f(q)^(2) + bkg Where:\n\ 10 // f(q)= 2(core_sld- solvant_sld)* Vc*sin[qLcos(alpha/2)]/\n\ 11 // [qLcos(alpha/2)]*J1(qRsin(alpha))/[qRsin(alpha)] +\n 12 // 2(shell_sld-solvent_sld)*Vs 13 // *sin[q(L+T)cos(alpha/2)]/[[q(L+T)cos(alpha/2)] 14 // *J1(q(R+T)sin(alpha))/q(R+T)sin(alpha)] 15 // alpha:is the angle between the axis of the cylinder 16 // and the q-vector 9 //[DESCRIPTION] = <text>P(q,alpha)= scale/Vs*f(q)^(2) + bkg, where: f(q)= 2(core_sld 10 // - solvant_sld)* Vc*sin[qLcos(alpha/2)] 11 // /[qLcos(alpha/2)]*J1(qRsin(alpha)) 12 // /[qRsin(alpha)]+2(shell_sld-solvent_sld) 13 // *Vs*sin[q(L+T)cos(alpha/2)][[q(L+T) 14 // *cos(alpha/2)]*J1(q(R+T)sin(alpha)) 15 // /q(R+T)sin(alpha)] 16 // 17 // alpha:is the angle between the axis of 18 // the cylinder and the q-vector 17 19 // Vs: the volume of the outer shell 18 20 // Vc: the volume of the core 19 21 // L: the length of the core 20 // shell_sld: the scattering length density of the shell 21 // solvent_sld: the scattering length density of the solvent 22 // shell_sld: the scattering length density 23 // of the shell 24 // solvent_sld: the scattering length density 25 // of the solvent 22 26 // bkg: the background 23 27 // T: the thickness … … 26 30 // J1: the first order Bessel function 27 31 // theta: axis_theta of the cylinder 28 // phi: the axis_phi of the cylinder 32 // phi: the axis_phi of the cylinder... 29 33 // </text> 30 34 //[FIXED]= <text> axis_phi.width; axis_theta.width; length.width;radius.width; thickness_width</text> … … 37 41 double scale; 38 42 39 /// Core radius [ Å]40 // [DEFAULT]=radius=20.0 [ Å]43 /// Core radius [A] 44 // [DEFAULT]=radius=20.0 [A] 41 45 double radius; 42 46 43 /// Shell thickness [ Å]44 // [DEFAULT]=thickness=10.0 [ Å]47 /// Shell thickness [A] 48 // [DEFAULT]=thickness=10.0 [A] 45 49 double thickness; 46 50 47 /// Core length [ Å]48 // [DEFAULT]=length=400.0 [ Å]51 /// Core length [A] 52 // [DEFAULT]=length=400.0 [A] 49 53 double length; 50 54 51 /// Core SLD [1/ Ų]52 // [DEFAULT]=core_sld=1.0e-6 [1/ Ų]55 /// Core SLD [1/A²] 56 // [DEFAULT]=core_sld=1.0e-6 [1/A²] 53 57 double core_sld; 54 58 55 /// Shell SLD [1/ Ų]56 // [DEFAULT]=shell_sld=4.0e-6 [1/ Ų]59 /// Shell SLD [1/A²] 60 // [DEFAULT]=shell_sld=4.0e-6 [1/A²] 57 61 double shell_sld; 58 62 59 /// Solvent SLD [1/ Ų]60 // [DEFAULT]=solvent_sld=1.0e-6 [1/ Ų]63 /// Solvent SLD [1/A²] 64 // [DEFAULT]=solvent_sld=1.0e-6 [1/A²] 61 65 double solvent_sld; 62 66 -
sansmodels/src/sans/models/c_extensions/cylinder.h
r70faf5d r1ed3834 4 4 * [PYTHONCLASS] = CylinderModel 5 5 * [DISP_PARAMS] = radius, length, cyl_theta, cyl_phi 6 [DESCRIPTION] = <text>P(q,alpha)= scale/V*f(q)^(2)+bkg 7 f(q)= 2*(scatter_sld - solvent_sld)*V 8 *sin(qLcos(alpha/2))/[qLcos(alpha/2)] 9 *J1(qRsin(alpha/2))/[qRsin(alpha)] 10 V: Volume of the cylinder 11 R: Radius of the cylinder 12 L: Length of the cylinder 13 J1: The bessel function 14 alpha: angle betweenthe axis of the cylinder 15 and the q-vector for 1D:the ouput is 16 P(q)=scale/V*integral from pi/2 to zero of 17 f(q)^(2)*sin(alpha)*dalpha+ bkg 18 </text> 6 [DESCRIPTION] = <text> f(q)= 2*(scatter_sld - solvent_sld)*V*sin(qLcos(alpha/2)) 7 /[qLcos(alpha/2)]*J1(qRsin(alpha/2))/[qRsin(alpha)] 8 9 P(q,alpha)= scale/V*f(q)^(2)+bkg 10 V: Volume of the cylinder 11 R: Radius of the cylinder 12 L: Length of the cylinder 13 J1: The bessel function 14 alpha: angle betweenthe axis of the 15 cylinder and the q-vector for 1D 16 :the ouput is P(q)=scale/V*integral 17 from pi/2 to zero of... 18 f(q)^(2)*sin(alpha)*dalpha+ bkg 19 </text> 19 20 [FIXED]= <text>cyl_phi.width; cyl_theta.width; length.width;radius.width</text> 20 21 [ORIENTATION_PARAMS]= <text>cyl_phi; cyl_theta; cyl_phi.width; cyl_theta.width</text> … … 26 27 // [DEFAULT]=scale=1.0 27 28 double scale; 28 /// Radius of the cylinder [ Å]29 // [DEFAULT]=radius=20.0 [ Å]29 /// Radius of the cylinder [A] 30 // [DEFAULT]=radius=20.0 [A] 30 31 double radius; 31 /// Length of the cylinder [ Å]32 // [DEFAULT]=length=400.0 [ Å]32 /// Length of the cylinder [A] 33 // [DEFAULT]=length=400.0 [A] 33 34 double length; 34 /// Contrast [1/ Ų]35 // [DEFAULT]=contrast=3.0e-6 [1/ Ų]35 /// Contrast [1/A²] 36 // [DEFAULT]=contrast=3.0e-6 [1/A²] 36 37 double contrast; 37 38 /// Incoherent Background [1/cm] 0.00 -
sansmodels/src/sans/models/c_extensions/ellipsoid.h
r70faf5d r1ed3834 9 9 //[PYTHONCLASS] = EllipsoidModel 10 10 //[DISP_PARAMS] = radius_a, radius_b, axis_theta, axis_phi 11 //[DESCRIPTION] = <text>"P(q.alpha)= scale*f(q)^(2)+ bkg 12 // f(q)= 3*(scatter_sld- scatter_solvent)*V13 // *[sin(q*r(Ra,Rb,alpha))-q*r*cos(qr(Ra,Rb,alpha))]11 //[DESCRIPTION] = <text>"P(q.alpha)= scale*f(q)^(2)+ bkg, where f(q)= 3*(scatter_sld 12 // - scatter_solvent)*V*[sin(q*r(Ra,Rb,alpha)) 13 // -q*r*cos(qr(Ra,Rb,alpha))] 14 14 // /[qr(Ra,Rb,alpha)]^(3)" 15 // 15 16 // r(Ra,Rb,alpha)= [Rb^(2)*(sin(alpha))^(2) 16 17 // + Ra^(2)*(cos(alpha))^(2)]^(1/2) 17 // scatter_sld: scattering length density of the scatter 18 // solvent_sld: scattering length density of the solvent 18 // 19 // scatter_sld: SLD of the scatter 20 // solvent_sld: SLD of the solvent 21 // contrast: SLD difference between scatter 22 // and solvent 19 23 // V: volune of the Eliipsoid 20 // Ra: radius along the rotation axis of the Ellipsoid 21 // Rb: radius perpendicular to the rotation axis of the ellipsoid 24 // Ra: radius along the rotation axis 25 // of the Ellipsoid 26 // Rb: radius perpendicular to the 27 // rotation axis of the ellipsoid 22 28 // </text> 23 29 //[FIXED]= <text> axis_phi.width; axis_theta.width;radius_a.width; … … 32 38 double scale; 33 39 34 /// Rotation axis radius_a [ Å]35 // [DEFAULT]=radius_a=20.0 [ Å]40 /// Rotation axis radius_a [A] 41 // [DEFAULT]=radius_a=20.0 [A] 36 42 double radius_a; 37 43 38 /// Radius_b [ Å]39 // [DEFAULT]=radius_b=400 [ Å]44 /// Radius_b [A] 45 // [DEFAULT]=radius_b=400 [A] 40 46 double radius_b; 41 47 42 /// Contrast [1/ Ų]43 // [DEFAULT]=contrast=3.0e-6 [1/ Ų]48 /// Contrast [1/A²] 49 // [DEFAULT]=contrast=3.0e-6 [1/A²] 44 50 double contrast; 45 51 -
sansmodels/src/sans/models/c_extensions/elliptical_cylinder.h
r70faf5d r1ed3834 16 16 // [DEFAULT]=scale=1.0 17 17 double scale; 18 /// Minor radius [ Å]19 // [DEFAULT]=r_minor=20.0 [ Å]18 /// Minor radius [A] 19 // [DEFAULT]=r_minor=20.0 [A] 20 20 double r_minor; 21 21 /// Ratio of major/minor radii 22 22 // [DEFAULT]=r_ratio=1.5 23 23 double r_ratio; 24 /// Length of the cylinder [ Å]25 // [DEFAULT]=length=400.0 [ Å]24 /// Length of the cylinder [A] 25 // [DEFAULT]=length=400.0 [A] 26 26 double length; 27 /// Contrast [1/ Ų]28 // [DEFAULT]=contrast=3.0e-6 [1/ Ų]27 /// Contrast [1/A²] 28 // [DEFAULT]=contrast=3.0e-6 [1/A²] 29 29 double contrast; 30 30 /// Incoherent Background [1/cm] 0.000 -
sansmodels/src/sans/models/c_extensions/sphere.h
r70faf5d r1ed3834 7 7 //[PYTHONCLASS] = SphereModel 8 8 //[DISP_PARAMS] = radius 9 //[DESCRIPTION] =<text>P(q)=(scale/V) 10 // *[3V(scatter_sld-solvent_sld)*(sin(qR)-qRcos(qR))/(qR)^3]^(2) 11 // +bkg 12 // bkg: background level 13 // R: radius of the sphere 14 // V:The volume of the scatter 15 // scatter_sld: the scattering length density of the scatter 16 // solvent_sld: the scattering length density of the solvent 17 // </text> 9 //[DESCRIPTION] =<text>P(q)=(scale/V)*[3V(scatter_sld-solvent_sld)*(sin(qR)-qRcos(qR)) 10 // /(qR)^3]^(2)+bkg 11 // 12 // bkg:background, R: radius of sphere 13 // V:The volume of the scatter 14 // contrast:SLD difference between 15 // scatter and solvent 16 // scatter_sld: the SLD of the scatter 17 // solvent_sld: the SLD of the solvent 18 // 19 // </text> 18 20 //[FIXED]= radius.width 19 21 //[ORIENTATION_PARAMS]= <text> </text> … … 24 26 double scale; 25 27 26 /// Radius of sphere [ Å]27 // [DEFAULT]=radius=60.0 [ Å]28 /// Radius of sphere [A] 29 // [DEFAULT]=radius=60.0 [A] 28 30 double radius; 29 31 30 32 /// Contrast [1/Ų] 31 // [DEFAULT]=contrast= 1.0e-6 [1/ Ų]33 // [DEFAULT]=contrast= 1.0e-6 [1/A²] 32 34 double contrast; 33 35
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