Changeset be43e39 in sasmodels for sasmodels/models/hollow_rectangular_prism_thin_walls.c
- Timestamp:
- Oct 19, 2018 3:49:12 PM (6 years ago)
- Branches:
- master, core_shell_microgels, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests
- Children:
- 31fc4ad
- Parents:
- e44432d (diff), 353e899 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent. - File:
-
- 1 edited
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sasmodels/models/hollow_rectangular_prism_thin_walls.c
rd86f0fc re44432d 1 static double 2 shell_volume(double length_a, double b2a_ratio, double c2a_ratio) 3 { 4 const double length_b = length_a * b2a_ratio; 5 const double length_c = length_a * c2a_ratio; 6 const double shell_volume = 2.0 * (length_a*length_b + length_a*length_c + length_b*length_c); 7 return shell_volume; 8 } 9 1 10 static double 2 11 form_volume(double length_a, double b2a_ratio, double c2a_ratio) 3 12 { 4 double length_b = length_a * b2a_ratio;5 double length_c = length_a * c2a_ratio;6 double vol_shell = 2.0 * (length_a*length_b + length_a*length_c + length_b*length_c);7 return vol_shell;13 const double length_b = length_a * b2a_ratio; 14 const double length_c = length_a * c2a_ratio; 15 const double form_volume = length_a * length_b * length_c; 16 return form_volume; 8 17 } 9 18 10 19 static double 11 Iq(double q, 20 effective_radius(int mode, double length_a, double b2a_ratio, double c2a_ratio) 21 { 22 switch (mode) { 23 case 1: // equivalent sphere 24 return cbrt(0.75*cube(length_a)*b2a_ratio*c2a_ratio/M_PI); 25 case 2: // half length_a 26 return 0.5 * length_a; 27 case 3: // half length_b 28 return 0.5 * length_a*b2a_ratio; 29 case 4: // half length_c 30 return 0.5 * length_a*c2a_ratio; 31 case 5: // equivalent outer circular cross-section 32 return length_a*sqrt(b2a_ratio/M_PI); 33 case 6: // half ab diagonal 34 return 0.5*sqrt(square(length_a) * (1.0 + square(b2a_ratio))); 35 case 7: // half diagonal 36 return 0.5*sqrt(square(length_a) * (1.0 + square(b2a_ratio) + square(c2a_ratio))); 37 } 38 } 39 40 static void 41 Fq(double q, 42 double *F1, 43 double *F2, 12 44 double sld, 13 45 double solvent_sld, … … 28 60 const double v2b = M_PI_2; //phi integration limits 29 61 30 double outer_sum = 0.0; 62 double outer_sum_F1 = 0.0; 63 double outer_sum_F2 = 0.0; 31 64 for(int i=0; i<GAUSS_N; i++) { 32 65 const double theta = 0.5 * ( GAUSS_Z[i]*(v1b-v1a) + v1a + v1b ); … … 41 74 const double termAT_theta = 8.0 * sin_c / (q*q*sin_theta*cos_theta); 42 75 43 double inner_sum = 0.0; 76 double inner_sum_F1 = 0.0; 77 double inner_sum_F2 = 0.0; 44 78 for(int j=0; j<GAUSS_N; j++) { 45 79 const double phi = 0.5 * ( GAUSS_Z[j]*(v2b-v2a) + v2a + v2b ); … … 60 94 * ( cos_a*sin_b/cos_phi + cos_b*sin_a/sin_phi ); 61 95 62 inner_sum += GAUSS_W[j] * square(AL+AT); 96 inner_sum_F1 += GAUSS_W[j] * (AL+AT); 97 inner_sum_F2 += GAUSS_W[j] * square(AL+AT); 63 98 } 64 99 65 inner_sum *= 0.5 * (v2b-v2a); 66 outer_sum += GAUSS_W[i] * inner_sum * sin_theta; 100 inner_sum_F1 *= 0.5 * (v2b-v2a); 101 inner_sum_F2 *= 0.5 * (v2b-v2a); 102 outer_sum_F1 += GAUSS_W[i] * inner_sum_F1 * sin_theta; 103 outer_sum_F2 += GAUSS_W[i] * inner_sum_F2 * sin_theta; 67 104 } 68 105 69 outer_sum *= 0.5*(v1b-v1a); 106 outer_sum_F1 *= 0.5*(v1b-v1a); 107 outer_sum_F2 *= 0.5*(v1b-v1a); 70 108 71 109 // Normalize as in Eqn. (15) without the volume factor (as cancels with (V*DelRho)^2 normalization) 72 110 // The factor 2 is due to the different theta integration limit (pi/2 instead of pi) 73 double answer = outer_sum/M_PI_2; 111 const double form_avg = outer_sum_F1/M_PI_2; 112 const double form_squared_avg = outer_sum_F2/M_PI_2; 74 113 75 114 // Multiply by contrast^2. Factor corresponding to volume^2 cancels with previous normalization. 76 answer *= square(sld-solvent_sld);115 const double contrast = sld - solvent_sld; 77 116 78 117 // Convert from [1e-12 A-1] to [cm-1] 79 answer *= 1.0e-4; 80 81 return answer; 118 *F1 = 1e-2 * contrast * form_avg; 119 *F2 = 1e-4 * contrast * contrast * form_squared_avg; 82 120 }
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