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 pd_prod; // total number of voxels in hypercube |
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25 | int32_t pd_sum; // 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 spherical correction variable |
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28 | } ProblemDetails; |
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29 | |
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30 | typedef struct { |
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31 | PARAMETER_TABLE; |
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32 | } ParameterBlock; |
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33 | #endif // _PAR_BLOCK_ |
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34 | |
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35 | |
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36 | #ifdef MAGNETIC |
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37 | |
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38 | // Return value restricted between low and high |
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39 | static double clip(double value, double low, double high) |
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40 | { |
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41 | return (value < low ? low : (value > high ? high : value)); |
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42 | } |
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43 | |
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44 | // Compute spin cross sections given in_spin and out_spin |
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45 | // To convert spin cross sections to sld b: |
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46 | // uu * (sld - m_sigma_x); |
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47 | // dd * (sld + m_sigma_x); |
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48 | // ud * (m_sigma_y + 1j*m_sigma_z); |
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49 | // du * (m_sigma_y - 1j*m_sigma_z); |
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50 | static void spins(double in_spin, double out_spin, |
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51 | double *uu, double *dd, double *ud, double *du) |
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52 | { |
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53 | in_spin = clip(in_spin, 0.0, 1.0); |
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54 | out_spin = clip(out_spin, 0.0, 1.0); |
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55 | *uu = sqrt(sqrt(in_spin * out_spin)); |
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56 | *dd = sqrt(sqrt((1.0-in_spin) * (1.0-out_spin))); |
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57 | *ud = sqrt(sqrt(in_spin * (1.0-out_spin))); |
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58 | *du = sqrt(sqrt((1.0-in_spin) * out_spin)); |
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59 | } |
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60 | |
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61 | #endif // MAGNETIC |
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62 | |
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63 | kernel |
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64 | void KERNEL_NAME( |
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65 | int32_t nq, // number of q values |
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66 | const int32_t pd_start, // where we are in the polydispersity loop |
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67 | const int32_t pd_stop, // where we are stopping in the polydispersity loop |
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68 | global const ProblemDetails *details, |
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69 | global const double *values, |
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70 | global const double *q, // nq q values, with padding to boundary |
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71 | global double *result, // nq+1 return values, again with padding |
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72 | const double cutoff // cutoff in the polydispersity weight product |
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73 | ) |
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74 | { |
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75 | |
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76 | // who we are and what element we are working with |
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77 | const int q_index = get_global_id(0); |
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78 | if (q_index >= nq) return; |
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79 | |
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80 | // Storage for the current parameter values. These will be updated as we |
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81 | // walk the polydispersity cube. local_values will be aliased to pvec. |
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82 | ParameterBlock local_values; |
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83 | double *pvec = (double *)&local_values; |
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84 | |
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85 | // Fill in the initial variables |
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86 | for (int i=0; i < NPARS; i++) { |
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87 | pvec[i] = values[2+i]; |
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88 | //if (q_index==0) printf("p%d = %g\n",i, pvec[i]); |
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89 | } |
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90 | |
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91 | #ifdef MAGNETIC |
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92 | // Location of the sld parameters in the parameter pvec. |
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93 | // These parameters are updated with the effective sld due to magnetism. |
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94 | const int32_t slds[] = { MAGNETIC_PARS }; |
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95 | |
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96 | const double up_frac_i = values[NPARS+2]; |
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97 | const double up_frac_f = values[NPARS+3]; |
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98 | const double up_angle = values[NPARS+4]; |
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99 | #define MX(_k) (values[NPARS+5+3*_k]) |
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100 | #define MY(_k) (values[NPARS+6+3*_k]) |
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101 | #define MZ(_k) (values[NPARS+7+3*_k]) |
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102 | |
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103 | // TODO: could precompute these outside of the kernel. |
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104 | // Interpret polarization cross section. |
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105 | double uu, dd, ud, du; |
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106 | double cos_mspin, sin_mspin; |
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107 | spins(up_frac_i, up_frac_f, &uu, &dd, &ud, &du); |
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108 | SINCOS(-up_angle*M_PI_180, sin_mspin, cos_mspin); |
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109 | #endif // MAGNETIC |
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110 | |
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111 | double pd_norm, this_result; |
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112 | if (pd_start == 0) { |
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113 | pd_norm = this_result = 0.0; |
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114 | } else { |
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115 | pd_norm = result[nq]; |
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116 | this_result = result[q_index]; |
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117 | } |
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118 | //if (q_index==0) printf("start %d %g %g\n", pd_start, pd_norm, this_result); |
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119 | |
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120 | #if MAX_PD>0 |
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121 | global const double *pd_value = values + NUM_VALUES + 2; |
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122 | global const double *pd_weight = pd_value + details->pd_sum; |
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123 | #endif |
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124 | |
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125 | // Jump into the middle of the polydispersity loop |
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126 | #if MAX_PD>4 |
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127 | int n4=details->pd_length[4]; |
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128 | int i4=(pd_start/details->pd_stride[4])%n4; |
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129 | const int p4=details->pd_par[4]; |
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130 | global const double *v4 = pd_value + details->pd_offset[4]; |
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131 | global const double *w4 = pd_weight + details->pd_offset[4]; |
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132 | #endif |
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133 | #if MAX_PD>3 |
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134 | int n3=details->pd_length[3]; |
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135 | int i3=(pd_start/details->pd_stride[3])%n3; |
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136 | const int p3=details->pd_par[3]; |
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137 | global const double *v3 = pd_value + details->pd_offset[3]; |
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138 | global const double *w3 = pd_weight + details->pd_offset[3]; |
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139 | //if (q_index==0) printf("offset %d: %d %d\n", 3, details->pd_offset[3], NUM_VALUES); |
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140 | #endif |
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141 | #if MAX_PD>2 |
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142 | int n2=details->pd_length[2]; |
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143 | int i2=(pd_start/details->pd_stride[2])%n2; |
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144 | const int p2=details->pd_par[2]; |
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145 | global const double *v2 = pd_value + details->pd_offset[2]; |
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146 | global const double *w2 = pd_weight + details->pd_offset[2]; |
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147 | #endif |
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148 | #if MAX_PD>1 |
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149 | int n1=details->pd_length[1]; |
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150 | int i1=(pd_start/details->pd_stride[1])%n1; |
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151 | const int p1=details->pd_par[1]; |
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152 | global const double *v1 = pd_value + details->pd_offset[1]; |
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153 | global const double *w1 = pd_weight + details->pd_offset[1]; |
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154 | #endif |
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155 | #if MAX_PD>0 |
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156 | int n0=details->pd_length[0]; |
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157 | int i0=(pd_start/details->pd_stride[0])%n0; |
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158 | const int p0=details->pd_par[0]; |
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159 | global const double *v0 = pd_value + details->pd_offset[0]; |
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160 | global const double *w0 = pd_weight + details->pd_offset[0]; |
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161 | #endif |
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162 | |
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163 | |
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164 | double spherical_correction=1.0; |
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165 | const int theta_par = details->theta_par; |
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166 | #if MAX_PD>0 |
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167 | const int fast_theta = (theta_par == p0); |
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168 | const int slow_theta = (theta_par >= 0 && !fast_theta); |
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169 | #else |
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170 | const int slow_theta = (theta_par >= 0); |
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171 | #endif |
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172 | |
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173 | int step = pd_start; |
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174 | |
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175 | |
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176 | #if MAX_PD>4 |
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177 | const double weight5 = 1.0; |
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178 | while (i4 < n4) { |
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179 | pvec[p4] = v4[i4]; |
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180 | double weight4 = w4[i4] * weight5; |
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181 | //if (q_index == 0) printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 4, p4, i4, n4, pvec[p4], weight4); |
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182 | #elif MAX_PD>3 |
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183 | const double weight4 = 1.0; |
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184 | #endif |
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185 | #if MAX_PD>3 |
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186 | while (i3 < n3) { |
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187 | pvec[p3] = v3[i3]; |
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188 | double weight3 = w3[i3] * weight4; |
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189 | //if (q_index == 0) printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 3, p3, i3, n3, pvec[p3], weight3); |
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190 | #elif MAX_PD>2 |
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191 | const double weight3 = 1.0; |
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192 | #endif |
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193 | #if MAX_PD>2 |
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194 | while (i2 < n2) { |
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195 | pvec[p2] = v2[i2]; |
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196 | double weight2 = w2[i2] * weight3; |
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197 | //if (q_index == 0) printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 2, p2, i2, n2, pvec[p2], weight2); |
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198 | #elif MAX_PD>1 |
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199 | const double weight2 = 1.0; |
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200 | #endif |
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201 | #if MAX_PD>1 |
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202 | while (i1 < n1) { |
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203 | pvec[p1] = v1[i1]; |
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204 | double weight1 = w1[i1] * weight2; |
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205 | //if (q_index == 0) printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 1, p1, i1, n1, pvec[p1], weight1); |
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206 | #elif MAX_PD>0 |
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207 | const double weight1 = 1.0; |
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208 | #endif |
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209 | if (slow_theta) { // Theta is not in inner loop |
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210 | spherical_correction = fmax(fabs(cos(M_PI_180*pvec[theta_par])), 1.e-6); |
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211 | } |
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212 | #if MAX_PD>0 |
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213 | while(i0 < n0) { |
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214 | pvec[p0] = v0[i0]; |
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215 | double weight0 = w0[i0] * weight1; |
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216 | //if (q_index == 0) printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 0, p0, i0, n0, pvec[p0], weight0); |
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217 | if (fast_theta) { // Theta is in inner loop |
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218 | spherical_correction = fmax(fabs(cos(M_PI_180*pvec[p0])), 1.e-6); |
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219 | } |
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220 | #else |
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221 | const double weight0 = 1.0; |
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222 | #endif |
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223 | |
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224 | //if (q_index == 0) {printf("step:%d of %d, pars:",step,pd_stop); for (int i=0; i < NPARS; i++) printf("p%d=%g ",i, pvec[i]); printf("\n"); } |
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225 | //if (q_index == 0) printf("sphcor: %g\n", spherical_correction); |
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226 | |
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227 | #ifdef INVALID |
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228 | if (!INVALID(local_values)) |
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229 | #endif |
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230 | { |
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231 | // Accumulate I(q) |
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232 | // Note: weight==0 must always be excluded |
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233 | if (weight0 > cutoff) { |
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234 | // spherical correction has some nasty effects when theta is +90 or -90 |
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235 | // where it becomes zero. |
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236 | const double weight = weight0 * spherical_correction; |
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237 | pd_norm += weight * CALL_VOLUME(local_values); |
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238 | |
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239 | #ifdef MAGNETIC |
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240 | const double qx = q[2*q_index]; |
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241 | const double qy = q[2*q_index+1]; |
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242 | const double qsq = qx*qx + qy*qy; |
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243 | |
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244 | // Constant across orientation, polydispersity for given qx, qy |
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245 | double px, py, pz; |
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246 | if (qsq > 1.e-16) { |
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247 | px = (qy*cos_mspin + qx*sin_mspin)/qsq; |
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248 | py = (qy*sin_mspin - qx*cos_mspin)/qsq; |
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249 | pz = 1.0; |
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250 | } else { |
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251 | px = py = pz = 0.0; |
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252 | } |
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253 | |
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254 | double scattering = 0.0; |
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255 | if (uu > 1.e-8) { |
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256 | for (int sk=0; sk<NUM_MAGNETIC; sk++) { |
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257 | const double perp = (qy*MX(sk) - qx*MY(sk)); |
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258 | pvec[slds[sk]] = (values[slds[sk]+2] - perp*px)*uu; |
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259 | } |
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260 | scattering += CALL_IQ(q, q_index, local_values); |
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261 | } |
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262 | |
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263 | if (dd > 1.e-8){ |
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264 | for (int sk=0; sk<NUM_MAGNETIC; sk++) { |
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265 | const double perp = (qy*MX(sk) - qx*MY(sk)); |
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266 | pvec[slds[sk]] = (values[slds[sk]+2] + perp*px)*dd; |
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267 | } |
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268 | scattering += CALL_IQ(q, q_index, local_values); |
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269 | } |
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270 | if (ud > 1.e-8){ |
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271 | for (int sk=0; sk<NUM_MAGNETIC; sk++) { |
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272 | const double perp = (qy*MX(sk) - qx*MY(sk)); |
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273 | pvec[slds[sk]] = perp*py*ud; |
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274 | } |
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275 | scattering += CALL_IQ(q, q_index, local_values); |
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276 | for (int sk=0; sk<NUM_MAGNETIC; sk++) { |
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277 | pvec[slds[sk]] = MZ(sk)*pz*ud; |
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278 | } |
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279 | scattering += CALL_IQ(q, q_index, local_values); |
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280 | } |
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281 | if (du > 1.e-8) { |
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282 | for (int sk=0; sk<NUM_MAGNETIC; sk++) { |
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283 | const double perp = (qy*MX(sk) - qx*MY(sk)); |
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284 | pvec[slds[sk]] = perp*py*du; |
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285 | } |
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286 | scattering += CALL_IQ(q, q_index, local_values); |
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287 | for (int sk=0; sk<NUM_MAGNETIC; sk++) { |
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288 | pvec[slds[sk]] = -MZ(sk)*pz*du; |
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289 | } |
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290 | scattering += CALL_IQ(q, q_index, local_values); |
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291 | } |
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292 | #else // !MAGNETIC |
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293 | const double scattering = CALL_IQ(q, q_index, local_values); |
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294 | #endif // !MAGNETIC |
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295 | this_result += weight * scattering; |
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296 | } |
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297 | } |
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298 | ++step; |
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299 | #if MAX_PD>0 |
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300 | if (step >= pd_stop) break; |
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301 | ++i0; |
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302 | } |
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303 | i0 = 0; |
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304 | #endif |
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305 | #if MAX_PD>1 |
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306 | if (step >= pd_stop) break; |
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307 | ++i1; |
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308 | } |
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309 | i1 = 0; |
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310 | #endif |
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311 | #if MAX_PD>2 |
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312 | if (step >= pd_stop) break; |
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313 | ++i2; |
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314 | } |
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315 | i2 = 0; |
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316 | #endif |
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317 | #if MAX_PD>3 |
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318 | if (step >= pd_stop) break; |
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319 | ++i3; |
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320 | } |
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321 | i3 = 0; |
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322 | #endif |
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323 | #if MAX_PD>4 |
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324 | if (step >= pd_stop) break; |
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325 | ++i4; |
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326 | } |
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327 | i4 = 0; |
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328 | #endif |
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329 | |
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330 | //if (q_index==0) printf("res: %g/%g\n", this_result, pd_norm); |
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331 | // Remember the current result and the updated norm. |
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332 | result[q_index] = this_result; |
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333 | if (q_index == 0) result[nq] = pd_norm; |
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334 | } |
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