[25579e8] | 1 | /** |
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| 2 | This software was developed by the University of Tennessee as part of the |
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| 3 | Distributed Data Analysis of Neutron Scattering Experiments (DANSE) |
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| 4 | project funded by the US National Science Foundation. |
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| 5 | |
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| 6 | If you use DANSE applications to do scientific research that leads to |
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| 7 | publication, we ask that you acknowledge the use of the software with the |
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| 8 | following sentence: |
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| 9 | |
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| 10 | "This work benefited from DANSE software developed under NSF award DMR-0520547." |
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| 11 | |
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| 12 | copyright 2008, University of Tennessee |
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| 13 | */ |
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| 14 | |
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| 15 | /** |
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| 16 | * Scattering model classes |
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| 17 | * The classes use the IGOR library found in |
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| 18 | * sansmodels/src/libigor |
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| 19 | * |
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| 20 | * TODO: refactor so that we pull in the old sansmodels.c_extensions |
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| 21 | */ |
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| 22 | |
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| 23 | #include <math.h> |
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| 24 | #include "parameters.hh" |
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| 25 | #include <stdio.h> |
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| 26 | using namespace std; |
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[0ba3b08] | 27 | #include "HayterMSA.h" |
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[25579e8] | 28 | |
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| 29 | extern "C" { |
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[0ba3b08] | 30 | #include "libStructureFactor.h" |
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[25579e8] | 31 | } |
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| 32 | |
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| 33 | HayterMSAStructure :: HayterMSAStructure() { |
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[0ba3b08] | 34 | effect_radius = Parameter(20.75, true); |
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| 35 | effect_radius.set_min(0.0); |
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| 36 | charge = Parameter(19.0, true); |
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| 37 | volfraction = Parameter(0.0192, true); |
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| 38 | volfraction.set_min(0.0); |
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| 39 | temperature = Parameter(318.16, true); |
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| 40 | temperature.set_min(0.0); |
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| 41 | saltconc = Parameter(0.0); |
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| 42 | dielectconst = Parameter(71.08); |
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[25579e8] | 43 | } |
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| 44 | |
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| 45 | /** |
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| 46 | * Function to evaluate 1D scattering function |
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| 47 | * The NIST IGOR library is used for the actual calculation. |
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| 48 | * @param q: q-value |
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| 49 | * @return: function value |
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| 50 | */ |
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| 51 | double HayterMSAStructure :: operator()(double q) { |
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[0ba3b08] | 52 | double dp[6]; |
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| 53 | |
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| 54 | // Fill parameter array for IGOR library |
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| 55 | // Add the background after averaging |
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| 56 | dp[0] = 2.0*effect_radius(); |
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| 57 | dp[1] = fabs(charge()); |
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| 58 | dp[2] = volfraction(); |
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| 59 | dp[3] = temperature(); |
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| 60 | dp[4] = saltconc(); |
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| 61 | dp[5] = dielectconst(); |
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| 62 | |
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| 63 | // Get the dispersion points for the radius |
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| 64 | vector<WeightPoint> weights_rad; |
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| 65 | effect_radius.get_weights(weights_rad); |
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| 66 | |
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| 67 | // Perform the computation, with all weight points |
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| 68 | double sum = 0.0; |
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| 69 | double norm = 0.0; |
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| 70 | |
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| 71 | // Loop over radius weight points |
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| 72 | for(size_t i=0; i<weights_rad.size(); i++) { |
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| 73 | dp[0] = 2.0*weights_rad[i].value; |
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| 74 | |
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| 75 | sum += weights_rad[i].weight |
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| 76 | * HayterPenfoldMSA(dp, q); |
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| 77 | norm += weights_rad[i].weight; |
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| 78 | } |
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| 79 | return sum/norm ; |
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[25579e8] | 80 | } |
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| 81 | |
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| 82 | /** |
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| 83 | * Function to evaluate 2D scattering function |
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| 84 | * @param q_x: value of Q along x |
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| 85 | * @param q_y: value of Q along y |
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| 86 | * @return: function value |
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| 87 | */ |
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| 88 | double HayterMSAStructure :: operator()(double qx, double qy) { |
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[0ba3b08] | 89 | double q = sqrt(qx*qx + qy*qy); |
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| 90 | return (*this).operator()(q); |
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[25579e8] | 91 | } |
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| 92 | |
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| 93 | /** |
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| 94 | * Function to evaluate 2D scattering function |
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| 95 | * @param pars: parameters of the cylinder |
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| 96 | * @param q: q-value |
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| 97 | * @param phi: angle phi |
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| 98 | * @return: function value |
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| 99 | */ |
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| 100 | double HayterMSAStructure :: evaluate_rphi(double q, double phi) { |
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[0ba3b08] | 101 | double qx = q*cos(phi); |
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| 102 | double qy = q*sin(phi); |
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| 103 | return (*this).operator()(qx, qy); |
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[25579e8] | 104 | } |
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[5eb9154] | 105 | /** |
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| 106 | * Function to calculate effective radius |
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| 107 | * @return: effective radius value |
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| 108 | */ |
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| 109 | double HayterMSAStructure :: calculate_ER() { |
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[0ba3b08] | 110 | //NOT implemented yet!!! |
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[6110bb8] | 111 | return 0.0; |
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[5eb9154] | 112 | } |
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