Changeset 7e0b281 in sasmodels for sasmodels/models
- Timestamp:
- Apr 17, 2017 6:34:52 PM (7 years ago)
- Branches:
- master, core_shell_microgels, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests
- Children:
- 64ca163
- Parents:
- cb038a2
- Location:
- sasmodels/models
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
sasmodels/models/bcc_paracrystal.c
r2a0b2b1 r7e0b281 1 1 static double 2 _sq_bcc(double qa, double qb, double qc, double dnn, double d_factor)2 bcc_Zq(double qa, double qb, double qc, double dnn, double d_factor) 3 3 { 4 // Rewriting equations for efficiency, accuracy and readability, and so 5 // code is reusable between 1D and 2D models. 6 const double a1 = +qa - qc + qb; 7 const double a2 = +qa + qc - qb; 8 const double a3 = -qa + qc + qb; 9 10 const double half_dnn = 0.5*dnn; 11 const double arg = 0.5*square(half_dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3); 4 #if 0 // Equations as written in Matsuoka 5 const double a1 = (+qa + qb + qc)/2.0; 6 const double a2 = (-qa - qb + qc)/2.0; 7 const double a3 = (-qa + qb - qc)/2.0; 8 #else 9 const double a1 = (+qa + qb - qc)/2.0; 10 const double a2 = (+qa - qb + qc)/2.0; 11 const double a3 = (-qa + qb + qc)/2.0; 12 #endif 12 13 13 14 #if 1 … … 15 16 // => (-(exp(2a) - 1))^3 16 17 // => -expm1(2a)^3 17 // Denominator: prod(1 - 2 cos(xk) exp(a) + exp(a)^2) 18 // => exp(a)^2 - 2 cos(xk) exp(a) + 1 19 // => (exp(a) - 2 cos(xk)) * exp(a) + 1 20 const double exp_arg = exp(-arg); 21 const double Sq = -cube(expm1(-2.0*arg)) 22 / ( ((exp_arg - 2.0*cos(half_dnn*a1))*exp_arg + 1.0) 23 * ((exp_arg - 2.0*cos(half_dnn*a2))*exp_arg + 1.0) 24 * ((exp_arg - 2.0*cos(half_dnn*a3))*exp_arg + 1.0)); 18 // Denominator: prod(1 - 2 cos(d ak) exp(a) + exp(2a)) 19 // => prod(exp(a)^2 - 2 cos(d ak) exp(a) + 1) 20 // => prod((exp(a) - 2 cos(d ak)) * exp(a) + 1) 21 const double arg = -0.5*square(dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3); 22 const double exp_arg = exp(arg); 23 const double Zq = -cube(expm1(2.0*arg)) 24 / ( ((exp_arg - 2.0*cos(dnn*a1))*exp_arg + 1.0) 25 * ((exp_arg - 2.0*cos(dnn*a2))*exp_arg + 1.0) 26 * ((exp_arg - 2.0*cos(dnn*a3))*exp_arg + 1.0)); 25 27 #else 26 28 // Alternate form, which perhaps is more approachable 29 const double arg = -0.5*square(dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3); 27 30 const double sinh_qd = sinh(arg); 28 31 const double cosh_qd = cosh(arg); 29 const double Sq = sinh_qd/(cosh_qd - cos(half_dnn*a1))30 * sinh_qd/(cosh_qd - cos( half_dnn*a2))31 * sinh_qd/(cosh_qd - cos( half_dnn*a3));32 const double Zq = sinh_qd/(cosh_qd - cos(dnn*a1)) 33 * sinh_qd/(cosh_qd - cos(dnn*a2)) 34 * sinh_qd/(cosh_qd - cos(dnn*a3)); 32 35 #endif 33 36 34 return Sq;37 return Zq; 35 38 } 36 39 … … 38 41 // occupied volume fraction calculated from lattice symmetry and sphere radius 39 42 static double 40 _bcc_volume_fraction(double radius, double dnn)43 bcc_volume_fraction(double radius, double dnn) 41 44 { 42 45 return 2.0*sphere_volume(sqrt(0.75)*radius/dnn); … … 75 78 const double qa = qab*cos_phi; 76 79 const double qb = qab*sin_phi; 77 const double f q = _sq_bcc(qa, qb, qc, dnn, d_factor);78 inner_sum += Gauss150Wt[j] * f q;80 const double form = bcc_Zq(qa, qb, qc, dnn, d_factor); 81 inner_sum += Gauss150Wt[j] * form; 79 82 } 80 83 inner_sum *= phi_m; // sum(f(x)dx) = sum(f(x)) dx … … 82 85 } 83 86 outer_sum *= theta_m; 84 const double Sq = outer_sum/(4.0*M_PI);87 const double Zq = outer_sum/(4.0*M_PI); 85 88 const double Pq = sphere_form(q, radius, sld, solvent_sld); 86 87 return _bcc_volume_fraction(radius, dnn) * Pq * Sq; 89 return bcc_volume_fraction(radius, dnn) * Pq * Zq; 88 90 } 89 91 … … 101 103 102 104 q = sqrt(qa*qa + qb*qb + qc*qc); 105 const double Zq = bcc_Zq(qa, qb, qc, dnn, d_factor); 103 106 const double Pq = sphere_form(q, radius, sld, solvent_sld); 104 const double Sq = _sq_bcc(qa, qb, qc, dnn, d_factor); 105 return _bcc_volume_fraction(radius, dnn) * Pq * Sq; 107 return bcc_volume_fraction(radius, dnn) * Pq * Zq; 106 108 } -
sasmodels/models/fcc_paracrystal.c
r2a0b2b1 r7e0b281 1 1 static double 2 _sq_fcc(double qa, double qb, double qc, double dnn, double d_factor)2 fcc_Zq(double qa, double qb, double qc, double dnn, double d_factor) 3 3 { 4 // Rewriting equations for efficiency, accuracy and readability, and so 5 // code is reusable between 1D and 2D models. 6 const double a1 = qb + qa; 7 const double a2 = qa + qc; 8 const double a3 = qb + qc; 9 10 const double half_dnn = 0.5*dnn; 11 const double arg = 0.5*square(half_dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3); 4 #if 0 // Equations as written in Matsuoka 5 const double a1 = ( qa + qb)/2.0; 6 const double a2 = (-qa + qc)/2.0; 7 const double a3 = (-qa + qb)/2.0; 8 #else 9 const double a1 = ( qa + qb)/2.0; 10 const double a2 = ( qa + qc)/2.0; 11 const double a3 = ( qb + qc)/2.0; 12 #endif 12 13 13 14 // Numerator: (1 - exp(a)^2)^3 14 15 // => (-(exp(2a) - 1))^3 15 16 // => -expm1(2a)^3 16 // Denominator: prod(1 - 2 cos(xk) exp(a) + exp(a)^2) 17 // => exp(a)^2 - 2 cos(xk) exp(a) + 1 18 // => (exp(a) - 2 cos(xk)) * exp(a) + 1 19 const double exp_arg = exp(-arg); 20 const double Sq = -cube(expm1(-2.0*arg)) 21 / ( ((exp_arg - 2.0*cos(half_dnn*a1))*exp_arg + 1.0) 22 * ((exp_arg - 2.0*cos(half_dnn*a2))*exp_arg + 1.0) 23 * ((exp_arg - 2.0*cos(half_dnn*a3))*exp_arg + 1.0)); 17 // Denominator: prod(1 - 2 cos(d ak) exp(a) + exp(2a)) 18 // => prod(exp(a)^2 - 2 cos(d ak) exp(a) + 1) 19 // => prod((exp(a) - 2 cos(d ak)) * exp(a) + 1) 20 const double arg = -0.5*square(dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3); 21 const double exp_arg = exp(arg); 22 const double Zq = -cube(expm1(2.0*arg)) 23 / ( ((exp_arg - 2.0*cos(dnn*a1))*exp_arg + 1.0) 24 * ((exp_arg - 2.0*cos(dnn*a2))*exp_arg + 1.0) 25 * ((exp_arg - 2.0*cos(dnn*a3))*exp_arg + 1.0)); 24 26 25 return Sq;27 return Zq; 26 28 } 27 29 … … 29 31 // occupied volume fraction calculated from lattice symmetry and sphere radius 30 32 static double 31 _fcc_volume_fraction(double radius, double dnn)33 fcc_volume_fraction(double radius, double dnn) 32 34 { 33 35 return 4.0*sphere_volume(M_SQRT1_2*radius/dnn); … … 66 68 const double qa = qab*cos_phi; 67 69 const double qb = qab*sin_phi; 68 const double f q = _sq_fcc(qa, qb, qc, dnn, d_factor);69 inner_sum += Gauss150Wt[j] * f q;70 const double form = fcc_Zq(qa, qb, qc, dnn, d_factor); 71 inner_sum += Gauss150Wt[j] * form; 70 72 } 71 73 inner_sum *= phi_m; // sum(f(x)dx) = sum(f(x)) dx … … 73 75 } 74 76 outer_sum *= theta_m; 75 const double Sq = outer_sum/(4.0*M_PI);77 const double Zq = outer_sum/(4.0*M_PI); 76 78 const double Pq = sphere_form(q, radius, sld, solvent_sld); 77 79 78 return _fcc_volume_fraction(radius, dnn) * Pq * Sq;80 return fcc_volume_fraction(radius, dnn) * Pq * Zq; 79 81 } 80 82 … … 93 95 q = sqrt(qa*qa + qb*qb + qc*qc); 94 96 const double Pq = sphere_form(q, radius, sld, solvent_sld); 95 const double Sq = _sq_fcc(qa, qb, qc, dnn, d_factor);96 return _fcc_volume_fraction(radius, dnn) * Pq * Sq;97 const double Zq = fcc_Zq(qa, qb, qc, dnn, d_factor); 98 return fcc_volume_fraction(radius, dnn) * Pq * Zq; 97 99 } -
sasmodels/models/sc_paracrystal.c
r2a0b2b1 r7e0b281 1 1 static double 2 _sq_sc(double qa, double qb, double qc, double dnn, double d_factor)2 sc_Zq(double qa, double qb, double qc, double dnn, double d_factor) 3 3 { 4 // Rewriting equations for efficiency, accuracy and readability, and so5 // code is reusable between 1D and 2D models.6 4 const double a1 = qa; 7 5 const double a2 = qb; 8 6 const double a3 = qc; 9 7 10 const double arg = 0.5*square(dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3);11 12 8 // Numerator: (1 - exp(a)^2)^3 13 9 // => (-(exp(2a) - 1))^3 14 10 // => -expm1(2a)^3 15 // Denominator: prod(1 - 2 cos(xk) exp(a) + exp(a)^2) 16 // => exp(a)^2 - 2 cos(xk) exp(a) + 1 17 // => (exp(a) - 2 cos(xk)) * exp(a) + 1 18 const double exp_arg = exp(-arg); 19 const double Sq = -cube(expm1(-2.0*arg)) 11 // Denominator: prod(1 - 2 cos(d ak) exp(a) + exp(2a)) 12 // => prod(exp(a)^2 - 2 cos(d ak) exp(a) + 1) 13 // => prod((exp(a) - 2 cos(d ak)) * exp(a) + 1) 14 const double arg = -0.5*square(dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3); 15 const double exp_arg = exp(arg); 16 const double Zq = -cube(expm1(2.0*arg)) 20 17 / ( ((exp_arg - 2.0*cos(dnn*a1))*exp_arg + 1.0) 21 18 * ((exp_arg - 2.0*cos(dnn*a2))*exp_arg + 1.0) 22 19 * ((exp_arg - 2.0*cos(dnn*a3))*exp_arg + 1.0)); 23 20 24 return Sq;21 return Zq; 25 22 } 26 23 27 24 // occupied volume fraction calculated from lattice symmetry and sphere radius 28 25 static double 29 _sc_volume_fraction(double radius, double dnn)26 sc_volume_fraction(double radius, double dnn) 30 27 { 31 28 return sphere_volume(radius/dnn); … … 65 62 const double qa = qab*cos_phi; 66 63 const double qb = qab*sin_phi; 67 const double f q = _sq_sc(qa, qb, qc, dnn, d_factor);68 inner_sum += Gauss150Wt[j] * f q;64 const double form = sc_Zq(qa, qb, qc, dnn, d_factor); 65 inner_sum += Gauss150Wt[j] * form; 69 66 } 70 67 inner_sum *= phi_m; // sum(f(x)dx) = sum(f(x)) dx … … 72 69 } 73 70 outer_sum *= theta_m; 74 const double Sq = outer_sum/M_PI_2;71 const double Zq = outer_sum/M_PI_2; 75 72 const double Pq = sphere_form(q, radius, sld, solvent_sld); 76 73 77 return _sc_volume_fraction(radius, dnn) * Pq * Sq;74 return sc_volume_fraction(radius, dnn) * Pq * Zq; 78 75 } 79 76 … … 92 89 q = sqrt(qa*qa + qb*qb + qc*qc); 93 90 const double Pq = sphere_form(q, radius, sld, solvent_sld); 94 const double Sq = _sq_sc(qa, qb, qc, dnn, d_factor);95 return _sc_volume_fraction(radius, dnn) * Pq * Sq;91 const double Zq = sc_Zq(qa, qb, qc, dnn, d_factor); 92 return sc_volume_fraction(radius, dnn) * Pq * Zq; 96 93 }
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