[301e096] | 1 | # Note: model title and parameter table are inserted automatically |
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[529b8b4] | 2 | r"""Calculate the interparticle structure factor for monodisperse |
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| 3 | spherical particles interacting through hard sphere (excluded volume) |
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| 4 | interactions. |
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[301e096] | 5 | |
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[529b8b4] | 6 | The calculation uses the Percus-Yevick closure where the interparticle |
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| 7 | potential is |
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[301e096] | 8 | |
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[eb69cce] | 9 | .. math:: |
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[529b8b4] | 10 | |
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| 11 | U(r) = \begin{cases} |
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| 12 | \infty & r < 2R \\ |
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| 13 | 0 & r \geq 2R |
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| 14 | \end{cases} |
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[301e096] | 15 | |
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[eb69cce] | 16 | where $r$ is the distance from the center of the sphere of a radius $R$. |
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[301e096] | 17 | |
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| 18 | For a 2D plot, the wave transfer is defined as |
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| 19 | |
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| 20 | .. math:: |
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| 21 | |
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[529b8b4] | 22 | q = \sqrt{q_x^2 + q_y^2} |
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[301e096] | 23 | |
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| 24 | |
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[7ed702f] | 25 | .. figure:: img/hardSphere_1d.jpg |
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[301e096] | 26 | |
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[eb69cce] | 27 | 1D plot using the default values (in linear scale). |
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[301e096] | 28 | |
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[eb69cce] | 29 | References |
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| 30 | ---------- |
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[301e096] | 31 | |
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| 32 | J K Percus, J Yevick, *J. Phys. Rev.*, 110, (1958) 1 |
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| 33 | """ |
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| 34 | |
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[3c56da87] | 35 | from numpy import inf |
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[301e096] | 36 | |
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[f0fb9fe] | 37 | name = "hardsphere_fish" |
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| 38 | title = "Hard sphere structure factor from FISH, with Percus-Yevick closure" |
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[301e096] | 39 | description = """\ |
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[3e428ec] | 40 | [Hard sphere structure factor, with Percus-Yevick closure] |
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[301e096] | 41 | Interparticle S(Q) for random, non-interacting spheres. |
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[3e428ec] | 42 | May be a reasonable approximation for other shapes of |
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| 43 | particles that freely rotate, and for moderately polydisperse |
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| 44 | systems. Though strictly the maths needs to be modified - |
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| 45 | which sasview does not do yet. |
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| 46 | effect_radius is the hard sphere radius |
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| 47 | volfraction is the volume fraction occupied by the spheres. |
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[301e096] | 48 | """ |
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[a5d0d00] | 49 | category = "structure-factor" |
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[301e096] | 50 | |
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[3e428ec] | 51 | # ["name", "units", default, [lower, upper], "type","description"], |
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| 52 | parameters = [["effect_radius", "Ang", 50.0, [0, inf], "volume", |
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| 53 | "effective radius of hard sphere"], |
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| 54 | ["volfraction", "", 0.2, [0, 0.74], "", |
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| 55 | "volume fraction of hard spheres"], |
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| 56 | ] |
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[301e096] | 57 | |
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| 58 | # No volume normalization despite having a volume parameter |
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| 59 | # This should perhaps be volume normalized? |
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| 60 | form_volume = """ |
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| 61 | return 1.0; |
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| 62 | """ |
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| 63 | |
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| 64 | Iq = """ |
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[f0fb9fe] | 65 | double D,A,B,G,X,X2,X4,S,C,FF,HARDSPH; |
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| 66 | |
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| 67 | if(fabs(effect_radius) < 1.E-12) { |
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| 68 | HARDSPH=1.0; |
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| 69 | return(HARDSPH); |
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| 70 | } |
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[97e6d3c] | 71 | // removing use of pow(xxx,2) and rearranging the calcs of A, B & G cut ~40% off execution time ( 0.5 to 0.3 msec) |
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| 72 | X = 1.0/( 1.0 -volfraction); |
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| 73 | D= X*X; |
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| 74 | A= (1.+2.*volfraction)*D; |
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| 75 | A *=A; |
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[f0fb9fe] | 76 | X=fabs(q*effect_radius*2.0); |
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| 77 | |
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| 78 | if(X < 5.E-06) { |
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| 79 | HARDSPH=1./A; |
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| 80 | return(HARDSPH); |
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| 81 | } |
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[97e6d3c] | 82 | X2 =X*X; |
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| 83 | B = (1.0 +0.5*volfraction)*D; |
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| 84 | B *= B; |
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| 85 | B *= -6.*volfraction; |
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[f0fb9fe] | 86 | G=0.5*volfraction*A; |
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| 87 | |
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| 88 | if(X < 0.2) { |
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[97e6d3c] | 89 | // RKH Feb 2016, use Taylor series expansion for small X, IT IS VERY PICKY ABOUT THE X CUT OFF VALUE, ought to be lower in double. |
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| 90 | // else no obvious way to rearrange the equations to avoid needing a very high number of significant figures. |
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[f0fb9fe] | 91 | // Series expansion found using Mathematica software. Numerical test in .xls showed terms to X^2 are sufficient |
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[97e6d3c] | 92 | // for 5 or 6 significant figures, but I put the X^4 one in anyway |
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| 93 | //FF = 8*A +6*B + 4*G - (0.8*A +2.0*B/3.0 +0.5*G)*X2 +(A/35. +B/40. +G/50.)*X4; |
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| 94 | // refactoring the polynomial makes it very slightly faster (0.5 not 0.6 msec) |
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| 95 | //FF = 8*A +6*B + 4*G + ( -0.8*A -2.0*B/3.0 -0.5*G +(A/35. +B/40. +G/50.)*X2)*X2; |
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| 96 | |
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| 97 | FF = 8.0*A +6.0*B + 4.0*G + ( -0.8*A -B/1.5 -0.5*G +(A/35. +0.0125*B +0.02*G)*X2)*X2; |
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| 98 | |
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[f0fb9fe] | 99 | // combining the terms makes things worse at smallest Q in single precision |
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| 100 | //FF = (8-0.8*X2)*A +(3.0-X2/3.)*2*B + (4+0.5*X2)*G +(A/35. +B/40. +G/50.)*X4; |
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| 101 | // note that G = -volfraction*A/2, combining this makes no further difference at smallest Q |
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[97e6d3c] | 102 | //FF = (8 +2.*volfraction + ( volfraction/4. -0.8 +(volfraction/100. -1./35.)*X2 )*X2 )*A + (3.0 -X2/3. +X4/40.)*2.*B; |
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[f0fb9fe] | 103 | HARDSPH= 1./(1. + volfraction*FF ); |
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| 104 | return(HARDSPH); |
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| 105 | } |
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[97e6d3c] | 106 | X4=X2*X2; |
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[f0fb9fe] | 107 | SINCOS(X,S,C); |
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| 108 | |
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[97e6d3c] | 109 | // RKH Feb 2016, use version FISH code as is better than original sasview one at small Q in single precision, and more than twice as fast in double. |
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| 110 | //FF=A*(S-X*C)/X + B*(2.*X*S -(X2-2.)*C -2.)/X2 + G*( (4.*X2*X -24.*X)*S -(X4 -12.*X2 +24.)*C +24. )/X4; |
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| 111 | // refactoring the polynomial here & above makes it slightly faster |
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| 112 | |
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| 113 | FF= (( G*( (4.*X2 -24.)*X*S -(X4 -12.*X2 +24.)*C +24. )/X2 + B*(2.*X*S -(X2-2.)*C -2.) )/X + A*(S-X*C))/X ; |
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[f0fb9fe] | 114 | HARDSPH= 1./(1. + 24.*volfraction*FF/X2 ); |
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| 115 | |
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[97e6d3c] | 116 | // changing /X and /X2 to *MX1 and *MX2, no significantg difference? |
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| 117 | //MX=1.0/X; |
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| 118 | //MX2=MX*MX; |
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| 119 | //FF= (( G*( (4.*X2 -24.)*X*S -(X4 -12.*X2 +24.)*C +24. )*MX2 + B*(2.*X*S -(X2-2.)*C -2.) )*MX + A*(S-X*C)) ; |
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| 120 | //HARDSPH= 1./(1. + 24.*volfraction*FF*MX2*MX ); |
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| 121 | |
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| 122 | // grouping the terms, was about same as sasmodels for single precision issues |
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[f0fb9fe] | 123 | // FF=A*(S/X-C) + B*(2.*S/X - C +2.0*(C-1.0)/X2) + G*( (4./X -24./X3)*S -(1.0 -12./X2 +24./X4)*C +24./X4 ); |
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| 124 | // HARDSPH= 1./(1. + 24.*volfraction*FF/X2 ); |
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| 125 | // remove 1/X2 from final line, take more powers of X inside the brackets, stil bad |
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| 126 | // FF=A*(S/X3-C/X2) + B*(2.*S/X3 - C/X2 +2.0*(C-1.0)/X4) + G*( (4./X -24./X3)*S -(1.0 -12./X2 +24./X4)*C +24./X4 )/X2; |
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| 127 | // HARDSPH= 1./(1. + 24.*volfraction*FF ); |
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| 128 | return(HARDSPH); |
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[301e096] | 129 | """ |
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| 130 | |
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| 131 | Iqxy = """ |
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| 132 | // never called since no orientation or magnetic parameters. |
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[529b8b4] | 133 | return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS); |
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[301e096] | 134 | """ |
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| 135 | |
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| 136 | # ER defaults to 0.0 |
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| 137 | # VR defaults to 1.0 |
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| 138 | |
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[3e428ec] | 139 | demo = dict(effect_radius=200, volfraction=0.2, effect_radius_pd=0.1, effect_radius_pd_n=40) |
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[301e096] | 140 | oldname = 'HardsphereStructure' |
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| 141 | oldpars = dict() |
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[093f754] | 142 | # Q=0.001 is in the Taylor series, low Q part, so add Q=0.1, assuming double precision sasview is correct |
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[7f47777] | 143 | tests = [ |
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| 144 | [ {'scale': 1.0, 'background' : 0.0, 'effect_radius' : 50.0, 'volfraction' : 0.2, |
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[093f754] | 145 | 'effect_radius_pd' : 0}, [0.001,0.1], [0.209128,0.930587]] |
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[7f47777] | 146 | ] |
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| 147 | |
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