[deb7ee0] | 1 | double form_volume(double a_side, double b2a_ratio, double c2a_ratio); |
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| 2 | double Iq(double q, double sld, double solvent_sld, double a_side, |
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| 3 | double b2a_ratio, double c2a_ratio); |
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| 4 | double Iqxy(double qx, double qy, double sld, double solvent_sld, |
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| 5 | double a_side, double b2a_ratio, double c2a_ratio); |
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| 6 | |
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| 7 | double form_volume(double a_side, double b2a_ratio, double c2a_ratio) |
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| 8 | { |
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| 9 | return a_side * (a_side*b2a_ratio) * (a_side*c2a_ratio); |
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| 10 | } |
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| 11 | |
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| 12 | double Iq(double q, |
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| 13 | double sld, |
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| 14 | double solvent_sld, |
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| 15 | double a_side, |
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| 16 | double b2a_ratio, |
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| 17 | double c2a_ratio) |
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| 18 | { |
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| 19 | double termA, termB, termC; |
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| 20 | |
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| 21 | double b_side = a_side * b2a_ratio; |
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| 22 | double c_side = a_side * c2a_ratio; |
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| 23 | double volume = a_side * b_side * c_side; |
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| 24 | double a_half = 0.5 * a_side; |
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| 25 | double b_half = 0.5 * b_side; |
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| 26 | double c_half = 0.5 * c_side; |
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| 27 | |
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| 28 | //Integration limits to use in Gaussian quadrature |
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| 29 | double v1a = 0.0; |
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| 30 | double v1b = 0.5 * M_PI; //theta integration limits |
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| 31 | double v2a = 0.0; |
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| 32 | double v2b = 0.5 * M_PI; //phi integration limits |
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| 33 | |
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| 34 | //Order of integration |
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| 35 | int nordi=76; |
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| 36 | int nordj=76; |
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| 37 | |
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| 38 | double sumi = 0.0; |
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| 39 | |
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| 40 | for(int i=0; i<nordi; i++) { |
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| 41 | |
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| 42 | double theta = 0.5 * ( Gauss76Z[i]*(v1b-v1a) + v1a + v1b ); |
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| 43 | |
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| 44 | double arg = q * c_half * cos(theta); |
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| 45 | if (fabs(arg) > 1.e-16) {termC = sin(arg)/arg;} else {termC = 1.0;} |
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| 46 | |
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| 47 | double sumj = 0.0; |
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| 48 | |
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| 49 | for(int j=0; j<nordj; j++) { |
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| 50 | |
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| 51 | double phi = 0.5 * ( Gauss76Z[j]*(v2b-v2a) + v2a + v2b ); |
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| 52 | |
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| 53 | // Amplitude AP from eqn. (12), rewritten to avoid round-off effects when arg=0 |
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| 54 | |
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| 55 | arg = q * a_half * sin(theta) * sin(phi); |
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| 56 | if (fabs(arg) > 1.e-16) {termA = sin(arg)/arg;} else {termA = 1.0;} |
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| 57 | |
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| 58 | arg = q * b_half * sin(theta) * cos(phi); |
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| 59 | if (fabs(arg) > 1.e-16) {termB = sin(arg)/arg;} else {termB = 1.0;} |
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| 60 | |
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| 61 | double AP = termA * termB * termC; |
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| 62 | |
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| 63 | sumj += Gauss76Wt[j] * (AP*AP); |
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| 64 | |
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| 65 | } |
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| 66 | |
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| 67 | sumj = 0.5 * (v2b-v2a) * sumj; |
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| 68 | sumi += Gauss76Wt[i] * sumj * sin(theta); |
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| 69 | |
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| 70 | } |
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| 71 | |
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| 72 | double answer = 0.5*(v1b-v1a)*sumi; |
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| 73 | |
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| 74 | // Normalize by Pi (Eqn. 16). |
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| 75 | // The term (ABC)^2 does not appear because it was introduced before on |
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| 76 | // the definitions of termA, termB, termC. |
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| 77 | // The factor 2 appears because the theta integral has been defined between |
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| 78 | // 0 and pi/2, instead of 0 to pi. |
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| 79 | answer *= (2.0/M_PI); //Form factor P(q) |
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| 80 | |
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| 81 | // Multiply by contrast^2 and volume^2 |
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| 82 | answer *= (sld-solvent_sld)*(sld-solvent_sld)*volume*volume; |
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| 83 | |
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| 84 | // Convert from [1e-12 A-1] to [cm-1] |
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| 85 | answer *= 1.0e-4; |
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| 86 | |
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| 87 | return answer; |
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| 88 | |
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| 89 | } |
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| 90 | |
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| 91 | double Iqxy(double qx, double qy, |
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| 92 | double sld, |
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| 93 | double solvent_sld, |
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| 94 | double a_side, |
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| 95 | double b2a_ratio, |
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| 96 | double c2a_ratio) |
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| 97 | { |
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| 98 | double q = sqrt(qx*qx + qy*qy); |
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| 99 | double intensity = Iq(q, sld, solvent_sld, a_side, b2a_ratio, c2a_ratio); |
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| 100 | return intensity; |
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| 101 | } |
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