1 | |
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2 | /* |
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3 | ########################################################## |
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4 | # # |
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5 | # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # |
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6 | # !! !! # |
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7 | # !! KEEP THIS CODE CONSISTENT WITH KERNELPY.PY !! # |
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8 | # !! !! # |
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9 | # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # |
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10 | # # |
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11 | ########################################################## |
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12 | */ |
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13 | |
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14 | #ifndef _PAR_BLOCK_ // protected block so we can include this code twice. |
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15 | #define _PAR_BLOCK_ |
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16 | |
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17 | typedef struct { |
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18 | #if MAX_PD > 0 |
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19 | int32_t pd_par[MAX_PD]; // id of the nth polydispersity variable |
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20 | int32_t pd_length[MAX_PD]; // length of the nth polydispersity weight vector |
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21 | int32_t pd_offset[MAX_PD]; // offset of pd weights in the value & weight vector |
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22 | int32_t pd_stride[MAX_PD]; // stride to move to the next index at this level |
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23 | #endif // MAX_PD > 0 |
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24 | int32_t num_eval; // total number of voxels in hypercube |
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25 | int32_t num_weights; // total length of the weights vector |
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26 | int32_t num_active; // number of non-trivial pd loops |
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27 | int32_t theta_par; // id of first orientation variable |
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28 | } ProblemDetails; |
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29 | |
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30 | // Intel HD 4000 needs private arrays to be a multiple of 4 long |
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31 | typedef struct { |
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32 | PARAMETER_TABLE |
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33 | } ParameterTable; |
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34 | typedef union { |
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35 | ParameterTable table; |
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36 | double vector[4*((NUM_PARS+3)/4)]; |
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37 | } ParameterBlock; |
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38 | #endif // _PAR_BLOCK_ |
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39 | |
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40 | |
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41 | #if defined(MAGNETIC) && NUM_MAGNETIC>0 |
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42 | |
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43 | // Return value restricted between low and high |
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44 | static double clip(double value, double low, double high) |
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45 | { |
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46 | return (value < low ? low : (value > high ? high : value)); |
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47 | } |
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48 | |
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49 | // Compute spin cross sections given in_spin and out_spin |
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50 | // To convert spin cross sections to sld b: |
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51 | // uu * (sld - m_sigma_x); |
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52 | // dd * (sld + m_sigma_x); |
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53 | // ud * (m_sigma_y + 1j*m_sigma_z); |
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54 | // du * (m_sigma_y - 1j*m_sigma_z); |
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55 | static void set_spins(double in_spin, double out_spin, double spins[4]) |
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56 | { |
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57 | in_spin = clip(in_spin, 0.0, 1.0); |
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58 | out_spin = clip(out_spin, 0.0, 1.0); |
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59 | spins[0] = sqrt(sqrt((1.0-in_spin) * (1.0-out_spin))); // dd |
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60 | spins[1] = sqrt(sqrt((1.0-in_spin) * out_spin)); // du |
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61 | spins[2] = sqrt(sqrt(in_spin * (1.0-out_spin))); // ud |
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62 | spins[3] = sqrt(sqrt(in_spin * out_spin)); // uu |
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63 | } |
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64 | |
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65 | static double mag_sld(double qx, double qy, double p, |
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66 | double mx, double my, double sld) |
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67 | { |
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68 | const double perp = qy*mx - qx*my; |
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69 | return sld + perp*p; |
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70 | } |
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71 | //#endif // MAGNETIC |
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72 | |
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73 | // TODO: way too hackish |
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74 | // For the 1D kernel, CALL_IQ_[A,AC,ABC] and MAGNETIC are not defined |
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75 | // so view_direct *IS NOT* included |
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76 | // For the 2D kernel, CALL_IQ_[A,AC,ABC] is defined but MAGNETIC is not |
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77 | // so view_direct *IS* included |
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78 | // For the magnetic kernel, CALL_IQ_[A,AC,ABC] is defined, but so is MAGNETIC |
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79 | // so view_direct *IS NOT* included |
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80 | #else // !MAGNETIC |
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81 | |
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82 | // ===== Implement jitter in orientation ===== |
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83 | // To change the definition of the angles, run explore/angles.py, which |
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84 | // uses sympy to generate the equations. |
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85 | |
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86 | #if defined(CALL_IQ_AC) // oriented symmetric |
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87 | static double |
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88 | view_direct(double qx, double qy, |
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89 | double theta, double phi, |
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90 | ParameterTable table) |
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91 | { |
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92 | double sin_theta, cos_theta; |
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93 | double sin_phi, cos_phi; |
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94 | |
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95 | // reverse view |
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96 | SINCOS(theta*M_PI_180, sin_theta, cos_theta); |
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97 | SINCOS(phi*M_PI_180, sin_phi, cos_phi); |
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98 | const double qa = qx*cos_phi*cos_theta + qy*sin_phi*cos_theta; |
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99 | const double qb = -qx*sin_phi + qy*cos_phi; |
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100 | const double qc = qx*sin_theta*cos_phi + qy*sin_phi*sin_theta; |
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101 | |
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102 | // reverse jitter after view |
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103 | SINCOS(table.theta*M_PI_180, sin_theta, cos_theta); |
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104 | SINCOS(table.phi*M_PI_180, sin_phi, cos_phi); |
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105 | const double dqc = qa*sin_theta - qb*sin_phi*cos_theta + qc*cos_phi*cos_theta; |
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106 | |
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107 | // Indirect calculation of qab, from qab^2 = |q|^2 - qc^2 |
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108 | const double dqa = sqrt(-dqc*dqc + qx*qx + qy*qy); |
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109 | |
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110 | return CALL_IQ_AC(dqa, dqc, table); |
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111 | } |
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112 | |
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113 | #elif defined(CALL_IQ_ABC) // oriented asymmetric |
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114 | |
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115 | static double |
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116 | view_direct(double qx, double qy, |
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117 | double theta, double phi, double psi, |
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118 | ParameterTable table) |
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119 | { |
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120 | double sin_theta, cos_theta; |
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121 | double sin_phi, cos_phi; |
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122 | double sin_psi, cos_psi; |
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123 | |
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124 | // reverse view |
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125 | SINCOS(theta*M_PI_180, sin_theta, cos_theta); |
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126 | SINCOS(phi*M_PI_180, sin_phi, cos_phi); |
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127 | SINCOS(psi*M_PI_180, sin_psi, cos_psi); |
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128 | const double qa = qx*(-sin_phi*sin_psi + cos_phi*cos_psi*cos_theta) + qy*(sin_phi*cos_psi*cos_theta + sin_psi*cos_phi); |
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129 | const double qb = qx*(-sin_phi*cos_psi - sin_psi*cos_phi*cos_theta) + qy*(-sin_phi*sin_psi*cos_theta + cos_phi*cos_psi); |
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130 | const double qc = qx*sin_theta*cos_phi + qy*sin_phi*sin_theta; |
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131 | |
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132 | // reverse jitter after view |
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133 | SINCOS(table.theta*M_PI_180, sin_theta, cos_theta); |
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134 | SINCOS(table.phi*M_PI_180, sin_phi, cos_phi); |
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135 | SINCOS(table.psi*M_PI_180, sin_psi, cos_psi); |
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136 | const double dqa = qa*cos_psi*cos_theta + qb*(sin_phi*sin_theta*cos_psi + sin_psi*cos_phi) + qc*(sin_phi*sin_psi - sin_theta*cos_phi*cos_psi); |
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137 | const double dqb = -qa*sin_psi*cos_theta + qb*(-sin_phi*sin_psi*sin_theta + cos_phi*cos_psi) + qc*(sin_phi*cos_psi + sin_psi*sin_theta*cos_phi); |
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138 | const double dqc = qa*sin_theta - qb*sin_phi*cos_theta + qc*cos_phi*cos_theta; |
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139 | |
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140 | return CALL_IQ_ABC(dqa, dqb, dqc, table); |
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141 | } |
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142 | /* TODO: use precalculated jitter for faster 2D calcs on DLL. |
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143 | static void |
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144 | view_precalc( |
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145 | double theta, double phi, double psi, |
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146 | ParameterTable table, |
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147 | double *R11, double *R12, double *R21, |
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148 | double *R22, double *R31, double *R32) |
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149 | { |
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150 | double sin_theta, cos_theta; |
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151 | double sin_phi, cos_phi; |
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152 | double sin_psi, cos_psi; |
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153 | |
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154 | // reverse view matrix |
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155 | SINCOS(theta*M_PI_180, sin_theta, cos_theta); |
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156 | SINCOS(phi*M_PI_180, sin_phi, cos_phi); |
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157 | SINCOS(psi*M_PI_180, sin_psi, cos_psi); |
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158 | const double V11 = sin_phi*sin_psi + cos_phi*cos_psi*cos_theta; |
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159 | const double V12 = sin_phi*cos_psi*cos_theta - sin_psi*cos_phi; |
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160 | const double V21 = -sin_phi*cos_psi + sin_psi*cos_phi*cos_theta; |
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161 | const double V22 = sin_phi*sin_psi*cos_theta + cos_phi*cos_psi; |
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162 | const double V31 = sin_theta*cos_phi; |
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163 | const double V32 = sin_phi*sin_theta; |
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164 | |
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165 | // reverse jitter matrix |
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166 | SINCOS(table.theta*M_PI_180, sin_theta, cos_theta); |
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167 | SINCOS(table.phi*M_PI_180, sin_phi, cos_phi); |
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168 | SINCOS(table.psi*M_PI_180, sin_psi, cos_psi); |
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169 | const double J11 = cos_psi*cos_theta; |
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170 | const double J12 = sin_phi*sin_theta*cos_psi - sin_psi*cos_phi; |
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171 | const double J13 = -sin_phi*sin_psi - sin_theta*cos_phi*cos_psi; |
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172 | const double J21 = sin_psi*cos_theta; |
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173 | const double J22 = sin_phi*sin_psi*sin_theta + cos_phi*cos_psi; |
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174 | const double J23 = sin_phi*cos_psi - sin_psi*sin_theta*cos_phi; |
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175 | const double J31 = sin_theta; |
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176 | const double J32 = -sin_phi*cos_theta; |
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177 | const double J33 = cos_phi*cos_theta; |
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178 | |
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179 | // reverse matrix |
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180 | *R11 = J11*V11 + J12*V21 + J13*V31; |
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181 | *R12 = J11*V12 + J12*V22 + J13*V32; |
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182 | *R21 = J21*V11 + J22*V21 + J23*V31; |
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183 | *R22 = J21*V12 + J22*V22 + J23*V32; |
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184 | *R31 = J31*V11 + J32*V21 + J33*V31; |
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185 | *R32 = J31*V12 + J32*V22 + J33*V32; |
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186 | } |
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187 | |
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188 | static double |
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189 | view_apply(double qx, double qy, |
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190 | double R11, double R12, double R21, double R22, double R31, double R32, |
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191 | ParameterTable table) |
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192 | { |
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193 | const double dqa = R11*qx + R12*qy; |
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194 | const double dqb = R21*qx + R22*qy; |
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195 | const double dqc = R31*qx + R32*qy; |
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196 | |
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197 | CALL_IQ_ABC(dqa, dqb, dqc, table); |
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198 | } |
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199 | */ |
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200 | #endif |
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201 | |
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202 | #endif // !MAGNETIC |
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203 | |
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204 | kernel |
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205 | void KERNEL_NAME( |
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206 | int32_t nq, // number of q values |
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207 | const int32_t pd_start, // where we are in the polydispersity loop |
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208 | const int32_t pd_stop, // where we are stopping in the polydispersity loop |
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209 | global const ProblemDetails *details, |
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210 | global const double *values, |
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211 | global const double *q, // nq q values, with padding to boundary |
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212 | global double *result, // nq+1 return values, again with padding |
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213 | const double cutoff // cutoff in the polydispersity weight product |
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214 | ) |
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215 | { |
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216 | // Storage for the current parameter values. These will be updated as we |
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217 | // walk the polydispersity cube. |
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218 | ParameterBlock local_values; |
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219 | |
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220 | #if defined(MAGNETIC) && NUM_MAGNETIC>0 |
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221 | // Location of the sld parameters in the parameter vector. |
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222 | // These parameters are updated with the effective sld due to magnetism. |
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223 | #if NUM_MAGNETIC > 3 |
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224 | const int32_t slds[] = { MAGNETIC_PARS }; |
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225 | #endif |
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226 | |
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227 | // TODO: could precompute these outside of the kernel. |
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228 | // Interpret polarization cross section. |
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229 | // up_frac_i = values[NUM_PARS+2]; |
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230 | // up_frac_f = values[NUM_PARS+3]; |
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231 | // up_angle = values[NUM_PARS+4]; |
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232 | double spins[4]; |
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233 | double cos_mspin, sin_mspin; |
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234 | set_spins(values[NUM_PARS+2], values[NUM_PARS+3], spins); |
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235 | SINCOS(-values[NUM_PARS+4]*M_PI_180, sin_mspin, cos_mspin); |
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236 | #endif // MAGNETIC |
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237 | |
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238 | #if defined(CALL_IQ_AC) // oriented symmetric |
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239 | const double theta = values[details->theta_par+2]; |
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240 | const double phi = values[details->theta_par+3]; |
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241 | #elif defined(CALL_IQ_ABC) // oriented asymmetric |
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242 | const double theta = values[details->theta_par+2]; |
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243 | const double phi = values[details->theta_par+3]; |
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244 | const double psi = values[details->theta_par+4]; |
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245 | #endif |
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246 | |
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247 | // Fill in the initial variables |
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248 | // values[0] is scale |
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249 | // values[1] is background |
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250 | #ifdef USE_OPENMP |
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251 | #pragma omp parallel for |
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252 | #endif |
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253 | for (int i=0; i < NUM_PARS; i++) { |
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254 | local_values.vector[i] = values[2+i]; |
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255 | //printf("p%d = %g\n",i, local_values.vector[i]); |
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256 | } |
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257 | //printf("NUM_VALUES:%d NUM_PARS:%d MAX_PD:%d\n", NUM_VALUES, NUM_PARS, MAX_PD); |
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258 | //printf("start:%d stop:%d\n", pd_start, pd_stop); |
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259 | |
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260 | double pd_norm = (pd_start == 0 ? 0.0 : result[nq]); |
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261 | if (pd_start == 0) { |
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262 | #ifdef USE_OPENMP |
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263 | #pragma omp parallel for |
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264 | #endif |
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265 | for (int q_index=0; q_index < nq; q_index++) result[q_index] = 0.0; |
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266 | } |
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267 | //printf("start %d %g %g\n", pd_start, pd_norm, result[0]); |
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268 | |
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269 | #if MAX_PD>0 |
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270 | global const double *pd_value = values + NUM_VALUES; |
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271 | global const double *pd_weight = pd_value + details->num_weights; |
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272 | #endif |
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273 | |
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274 | // Jump into the middle of the polydispersity loop |
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275 | #if MAX_PD>4 |
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276 | int n4=details->pd_length[4]; |
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277 | int i4=(pd_start/details->pd_stride[4])%n4; |
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278 | const int p4=details->pd_par[4]; |
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279 | global const double *v4 = pd_value + details->pd_offset[4]; |
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280 | global const double *w4 = pd_weight + details->pd_offset[4]; |
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281 | #endif |
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282 | #if MAX_PD>3 |
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283 | int n3=details->pd_length[3]; |
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284 | int i3=(pd_start/details->pd_stride[3])%n3; |
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285 | const int p3=details->pd_par[3]; |
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286 | global const double *v3 = pd_value + details->pd_offset[3]; |
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287 | global const double *w3 = pd_weight + details->pd_offset[3]; |
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288 | //printf("offset %d: %d %d\n", 3, details->pd_offset[3], NUM_VALUES); |
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289 | #endif |
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290 | #if MAX_PD>2 |
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291 | int n2=details->pd_length[2]; |
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292 | int i2=(pd_start/details->pd_stride[2])%n2; |
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293 | const int p2=details->pd_par[2]; |
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294 | global const double *v2 = pd_value + details->pd_offset[2]; |
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295 | global const double *w2 = pd_weight + details->pd_offset[2]; |
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296 | #endif |
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297 | #if MAX_PD>1 |
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298 | int n1=details->pd_length[1]; |
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299 | int i1=(pd_start/details->pd_stride[1])%n1; |
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300 | const int p1=details->pd_par[1]; |
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301 | global const double *v1 = pd_value + details->pd_offset[1]; |
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302 | global const double *w1 = pd_weight + details->pd_offset[1]; |
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303 | #endif |
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304 | #if MAX_PD>0 |
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305 | int n0=details->pd_length[0]; |
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306 | int i0=(pd_start/details->pd_stride[0])%n0; |
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307 | const int p0=details->pd_par[0]; |
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308 | global const double *v0 = pd_value + details->pd_offset[0]; |
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309 | global const double *w0 = pd_weight + details->pd_offset[0]; |
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310 | //printf("w0:%p, values:%p, diff:%ld, %d\n",w0,values,(w0-values), NUM_VALUES); |
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311 | #endif |
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312 | |
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313 | |
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314 | int step = pd_start; |
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315 | |
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316 | #if MAX_PD>4 |
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317 | const double weight5 = 1.0; |
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318 | while (i4 < n4) { |
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319 | local_values.vector[p4] = v4[i4]; |
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320 | double weight4 = w4[i4] * weight5; |
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321 | //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 4, p4, i4, n4, local_values.vector[p4], weight4); |
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322 | #elif MAX_PD>3 |
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323 | const double weight4 = 1.0; |
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324 | #endif |
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325 | #if MAX_PD>3 |
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326 | while (i3 < n3) { |
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327 | local_values.vector[p3] = v3[i3]; |
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328 | double weight3 = w3[i3] * weight4; |
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329 | //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 3, p3, i3, n3, local_values.vector[p3], weight3); |
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330 | #elif MAX_PD>2 |
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331 | const double weight3 = 1.0; |
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332 | #endif |
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333 | #if MAX_PD>2 |
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334 | while (i2 < n2) { |
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335 | local_values.vector[p2] = v2[i2]; |
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336 | double weight2 = w2[i2] * weight3; |
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337 | //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 2, p2, i2, n2, local_values.vector[p2], weight2); |
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338 | #elif MAX_PD>1 |
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339 | const double weight2 = 1.0; |
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340 | #endif |
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341 | #if MAX_PD>1 |
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342 | while (i1 < n1) { |
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343 | local_values.vector[p1] = v1[i1]; |
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344 | double weight1 = w1[i1] * weight2; |
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345 | //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 1, p1, i1, n1, local_values.vector[p1], weight1); |
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346 | #elif MAX_PD>0 |
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347 | const double weight1 = 1.0; |
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348 | #endif |
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349 | #if MAX_PD>0 |
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350 | while(i0 < n0) { |
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351 | local_values.vector[p0] = v0[i0]; |
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352 | double weight0 = w0[i0] * weight1; |
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353 | //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 0, p0, i0, n0, local_values.vector[p0], weight0); |
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354 | #else |
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355 | const double weight0 = 1.0; |
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356 | #endif |
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357 | |
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358 | //printf("step:%d of %d, pars:",step,pd_stop); for (int i=0; i < NUM_PARS; i++) printf("p%d=%g ",i, local_values.vector[i]); printf("\n"); |
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359 | //printf("sphcor: %g\n", spherical_correction); |
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360 | |
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361 | #ifdef INVALID |
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362 | if (!INVALID(local_values.table)) |
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363 | #endif |
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364 | { |
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365 | // Accumulate I(q) |
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366 | // Note: weight==0 must always be excluded |
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367 | if (weight0 > cutoff) { |
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368 | pd_norm += weight0 * CALL_VOLUME(local_values.table); |
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369 | |
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370 | #ifdef USE_OPENMP |
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371 | #pragma omp parallel for |
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372 | #endif |
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373 | for (int q_index=0; q_index<nq; q_index++) { |
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374 | #if defined(MAGNETIC) && NUM_MAGNETIC > 0 |
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375 | const double qx = q[2*q_index]; |
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376 | const double qy = q[2*q_index+1]; |
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377 | const double qsq = qx*qx + qy*qy; |
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378 | |
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379 | // Constant across orientation, polydispersity for given qx, qy |
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380 | double scattering = 0.0; |
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381 | // TODO: what is the magnetic scattering at q=0 |
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382 | if (qsq > 1.e-16) { |
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383 | double p[4]; // dd, du, ud, uu |
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384 | p[0] = (qy*cos_mspin + qx*sin_mspin)/qsq; |
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385 | p[3] = -p[0]; |
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386 | p[1] = p[2] = (qy*sin_mspin - qx*cos_mspin)/qsq; |
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387 | |
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388 | for (int index=0; index<4; index++) { |
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389 | const double xs = spins[index]; |
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390 | if (xs > 1.e-8) { |
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391 | const int spin_flip = (index==1) || (index==2); |
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392 | const double pk = p[index]; |
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393 | for (int axis=0; axis<=spin_flip; axis++) { |
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394 | #define M1 NUM_PARS+5 |
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395 | #define M2 NUM_PARS+8 |
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396 | #define M3 NUM_PARS+13 |
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397 | #define SLD(_M_offset, _sld_offset) \ |
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398 | local_values.vector[_sld_offset] = xs * (axis \ |
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399 | ? (index==1 ? -values[_M_offset+2] : values[_M_offset+2]) \ |
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400 | : mag_sld(qx, qy, pk, values[_M_offset], values[_M_offset+1], \ |
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401 | (spin_flip ? 0.0 : values[_sld_offset+2]))) |
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402 | #if NUM_MAGNETIC==1 |
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403 | SLD(M1, MAGNETIC_PAR1); |
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404 | #elif NUM_MAGNETIC==2 |
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405 | SLD(M1, MAGNETIC_PAR1); |
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406 | SLD(M2, MAGNETIC_PAR2); |
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407 | #elif NUM_MAGNETIC==3 |
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408 | SLD(M1, MAGNETIC_PAR1); |
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409 | SLD(M2, MAGNETIC_PAR2); |
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410 | SLD(M3, MAGNETIC_PAR3); |
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411 | #else |
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412 | for (int sk=0; sk<NUM_MAGNETIC; sk++) { |
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413 | SLD(M1+3*sk, slds[sk]); |
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414 | } |
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415 | #endif |
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416 | # if defined(CALL_IQ_A) // unoriented |
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417 | scattering += CALL_IQ_A(sqrt(qsq), local_values.table); |
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418 | # elif defined(CALL_IQ_AC) // oriented symmetric |
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419 | scattering += view_direct(qx, qy, theta, phi, local_values.table); |
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420 | # elif defined(CALL_IQ_ABC) // oriented asymmetric |
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421 | scattering += view_direct(qx, qy, theta, phi, psi, local_values.table); |
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422 | # endif |
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423 | } |
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424 | } |
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425 | } |
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426 | } |
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427 | #elif defined(CALL_IQ) // 1d, not MAGNETIC |
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428 | const double scattering = CALL_IQ(q[q_index], local_values.table); |
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429 | #else // 2d data, not magnetic |
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430 | const double qx = q[2*q_index]; |
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431 | const double qy = q[2*q_index+1]; |
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432 | # if defined(CALL_IQ_A) // unoriented |
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433 | const double scattering = CALL_IQ_A(sqrt(qx*qx+qy*qy), local_values.table); |
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434 | # elif defined(CALL_IQ_AC) // oriented symmetric |
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435 | const double scattering = view_direct(qx, qy, theta, phi, local_values.table); |
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436 | # elif defined(CALL_IQ_ABC) // oriented asymmetric |
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437 | const double scattering = view_direct(qx, qy, theta, phi, psi, local_values.table); |
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438 | # endif |
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439 | #endif // !MAGNETIC |
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440 | //printf("q_index:%d %g %g %g %g\n",q_index, scattering, weight, spherical_correction, weight0); |
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441 | result[q_index] += weight0 * scattering; |
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442 | } |
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443 | } |
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444 | } |
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445 | ++step; |
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446 | #if MAX_PD>0 |
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447 | if (step >= pd_stop) break; |
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448 | ++i0; |
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449 | } |
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450 | i0 = 0; |
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451 | #endif |
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452 | #if MAX_PD>1 |
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453 | if (step >= pd_stop) break; |
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454 | ++i1; |
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455 | } |
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456 | i1 = 0; |
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457 | #endif |
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458 | #if MAX_PD>2 |
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459 | if (step >= pd_stop) break; |
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460 | ++i2; |
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461 | } |
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462 | i2 = 0; |
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463 | #endif |
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464 | #if MAX_PD>3 |
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465 | if (step >= pd_stop) break; |
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466 | ++i3; |
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467 | } |
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468 | i3 = 0; |
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469 | #endif |
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470 | #if MAX_PD>4 |
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471 | if (step >= pd_stop) break; |
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472 | ++i4; |
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473 | } |
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474 | i4 = 0; |
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475 | #endif |
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476 | |
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477 | //printf("res: %g/%g\n", result[0], pd_norm); |
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478 | // Remember the updated norm. |
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479 | result[nq] = pd_norm; |
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480 | } |
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