[2e44ac7] | 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 | |
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| 15 | #define MAX_PD 4 // MAX_PD is the max number of polydisperse parameters |
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| 16 | #define PD_2N 16 // PD_2N is the size of the coordination step table |
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| 17 | |
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| 18 | typedef struct { |
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| 19 | int pd_par[MAX_PD]; // index of the nth polydispersity variable |
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| 20 | int pd_length[MAX_PD]; // length of the nth polydispersity weight vector |
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| 21 | int pd_offset[MAX_PD]; // offset of pd weights in the par & weight vector |
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| 22 | int pd_stride[MAX_PD]; // stride to move to the next index at this level |
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[f78a2a1] | 23 | int pd_isvol[MAX_PD]; // True if parameter is a volume weighting parameter |
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[2e44ac7] | 24 | int par_offset[NPARS]; // offset of par values in the par & weight vector |
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| 25 | int par_coord[NPARS]; // polydispersity coordination bitvector |
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| 26 | int fast_coord_index[NPARS]; // index of the fast coordination parameters |
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[208f0a4] | 27 | int fast_coord_count; // number of parameters coordinated with pd 1 |
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| 28 | int theta_var; // id of spherical correction variable |
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| 29 | int fast_theta; // true if spherical correction depends on pd 1 |
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[2e44ac7] | 30 | } ProblemDetails; |
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| 31 | |
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| 32 | typedef struct { |
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| 33 | PARAMETER_DECL; |
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| 34 | } ParameterBlock; |
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| 35 | |
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[f9245d4] | 36 | #define FULL_KERNEL_NAME KERNEL_NAME ## _ ## IQ_FUNC |
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[2e44ac7] | 37 | KERNEL |
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[f9245d4] | 38 | void FULL_KERNEL_NAME( |
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[2e44ac7] | 39 | int nq, // number of q values |
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| 40 | global const ProblemDetails *problem, |
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| 41 | global const double *weights, |
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| 42 | global const double *pars, |
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| 43 | global const double *q, // nq q values, with padding to boundary |
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| 44 | global double *result, // nq return values, again with padding |
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| 45 | const double cutoff, // cutoff in the polydispersity weight product |
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| 46 | const int pd_start, // where we are in the polydispersity loop |
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| 47 | const int pd_stop, // where we are stopping in the polydispersity loop |
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| 48 | ) |
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| 49 | { |
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[3044216] | 50 | |
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[10ddb64] | 51 | // Storage for the current parameter values. These will be updated as we |
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| 52 | // walk the polydispersity cube. |
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[f9245d4] | 53 | local ParameterBlock local_pars; // current parameter values |
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[2e44ac7] | 54 | const double *parvec = &local_pars; // Alias named parameters with a vector |
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| 55 | |
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[f9245d4] | 56 | local int offset[NPARS-2]; |
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| 57 | |
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[3044216] | 58 | #if defined(USE_SHORTCUT_OPTIMIZATION) |
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| 59 | if (pd_length[0] == 1) { |
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| 60 | // Shouldn't need to copy!! |
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| 61 | for (int k=0; k < NPARS; k++) { |
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[f9245d4] | 62 | parvec[k] = pars[k+2]; // skip scale and background |
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[3044216] | 63 | } |
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| 64 | |
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| 65 | #ifdef USE_OPENMP |
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| 66 | #pragma omp parallel for |
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| 67 | #endif |
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| 68 | for (int i=0; i < nq; i++) { |
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| 69 | { |
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| 70 | const double scattering = IQ_FUNC(IQ_PARS, IQ_PARAMETERS); |
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[f9245d4] | 71 | result[i] += pars[0]*scattering + pars[1]; |
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[3044216] | 72 | } |
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| 73 | return; |
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| 74 | } |
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| 75 | #endif |
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| 76 | |
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| 77 | |
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[10ddb64] | 78 | // Since we are no longer looping over the entire polydispersity hypercube |
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| 79 | // for each q, we need to track the normalization values for each q in a |
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| 80 | // separate work vector. |
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[3044216] | 81 | double norm; // contains sum over weights |
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| 82 | double vol; // contains sum over volume |
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| 83 | double norm_vol; // contains weights over volume |
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[10ddb64] | 84 | |
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[2e44ac7] | 85 | // Initialize the results to zero |
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| 86 | if (pd_start == 0) { |
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[3044216] | 87 | norm_vol = 0.0; |
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| 88 | norm = 0.0; |
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| 89 | vol = 0.0; |
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| 90 | |
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[2e44ac7] | 91 | #ifdef USE_OPENMP |
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| 92 | #pragma omp parallel for |
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| 93 | #endif |
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[3044216] | 94 | for (int i=0; i < nq; i++) { |
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[2e44ac7] | 95 | result[i] = 0.0; |
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| 96 | } |
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[3044216] | 97 | } else { |
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| 98 | //Pulling values from previous segment |
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| 99 | norm = result[nq]; |
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| 100 | vol = result[nq+1]; |
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| 101 | norm_vol = results[nq+2]; |
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[2e44ac7] | 102 | } |
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| 103 | |
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[3044216] | 104 | // Location in the polydispersity hypercube, one index per dimension. |
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[a10da8b] | 105 | local int pd_index[PD_MAX]; |
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| 106 | |
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[f9245d4] | 107 | // Trigger the reset behaviour that happens at the end the fast loop |
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| 108 | // by setting the initial index >= weight vector length. |
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[a10da8b] | 109 | pd_index[0] = pd_length[0]; |
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[2e44ac7] | 110 | |
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[3044216] | 111 | // need product of weights at every Iq calc, so keep product of |
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| 112 | // weights from the outer loops so that weight = partial_weight * fast_weight |
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| 113 | double partial_weight = NAN; // product of weight w4*w3*w2 but not w1 |
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[f78a2a1] | 114 | double partial_volweight = NAN; |
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| 115 | double weight = 1.0; // set to 1 in case there are no weights |
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| 116 | double vol_weight = 1.0; // set to 1 in case there are no vol weights |
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[208f0a4] | 117 | double spherical_correction = 1.0; // correction for latitude variation |
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[3044216] | 118 | |
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[2e44ac7] | 119 | // Loop over the weights then loop over q, accumulating values |
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| 120 | for (int loop_index=pd_start; loop_index < pd_stop; loop_index++) { |
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| 121 | // check if indices need to be updated |
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| 122 | if (pd_index[0] >= pd_length[0]) { |
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[208f0a4] | 123 | |
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| 124 | // RESET INDICES |
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[2e44ac7] | 125 | pd_index[0] = loop_index%pd_length[0]; |
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| 126 | partial_weight = 1.0; |
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[f78a2a1] | 127 | partial_volweight = 1.0; |
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[3044216] | 128 | for (int k=1; k < MAX_PD; k++) { |
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[2e44ac7] | 129 | pd_index[k] = (loop_index%pd_length[k])/pd_stride[k]; |
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[f78a2a1] | 130 | const double wi = weights[pd_offset[0]+pd_index[0]]; |
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| 131 | partial_weight *= wi; |
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| 132 | if (pd_isvol[k]) partial_volweight *= wi; |
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[2e44ac7] | 133 | } |
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| 134 | for (int k=0; k < NPARS; k++) { |
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| 135 | int coord = par_coord[k]; |
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[3044216] | 136 | int this_offset = par_offset[k]; |
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[2e44ac7] | 137 | int block_size = 1; |
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| 138 | for (int bit=0; bit < MAX_PD && coord != 0; bit++) { |
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| 139 | if (coord&1) { |
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| 140 | this_offset += block_size * pd_index[bit]; |
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| 141 | block_size *= pd_length[bit]; |
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| 142 | } |
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[a10da8b] | 143 | coord /= 2; |
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[2e44ac7] | 144 | } |
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| 145 | offset[k] = this_offset; |
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[3044216] | 146 | parvec[k] = pars[this_offset]; |
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[2e44ac7] | 147 | } |
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[208f0a4] | 148 | weight = partial_weight * weights[pd_offset[0]+pd_index[0]] |
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| 149 | if (theta_var >= 0) { |
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| 150 | spherical_correction = fabs(cos(M_PI_180*parvec[theta_var])); |
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| 151 | } |
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| 152 | if (!fast_theta) weight *= spherical_correction; |
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| 153 | |
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[2e44ac7] | 154 | } else { |
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[208f0a4] | 155 | |
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| 156 | // INCREMENT INDICES |
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[2e44ac7] | 157 | pd_index[0] += 1; |
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[f78a2a1] | 158 | const double wi = weights[pd_offset[0]+pd_index[0]]; |
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| 159 | weight = partial_weight*wi; |
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| 160 | if (pd_isvol[0]) vol_weight *= wi; |
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[2e44ac7] | 161 | for (int k=0; k < problem->fast_coord_count; k++) { |
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| 162 | parvec[ fast_coord_index[k]] |
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| 163 | = pars[offset[fast_coord_index[k]] + pd_index[0]]; |
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| 164 | } |
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[208f0a4] | 165 | if (fast_theta) weight *= fabs(cos(M_PI_180*parvec[theta_var])); |
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| 166 | |
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[2e44ac7] | 167 | } |
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[208f0a4] | 168 | |
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[3044216] | 169 | #ifdef INVALID |
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| 170 | if (INVALID(local_pars)) continue; |
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| 171 | #endif |
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[208f0a4] | 172 | |
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[10ddb64] | 173 | if (weight > cutoff) { |
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[3044216] | 174 | norm += weight; |
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[208f0a4] | 175 | vol += vol_weight * CALL_VOLUME(local_pars); |
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[3044216] | 176 | norm_vol += vol_weight; |
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| 177 | |
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[10ddb64] | 178 | #ifdef USE_OPENMP |
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| 179 | #pragma omp parallel for |
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| 180 | #endif |
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[3044216] | 181 | for (int i=0; i < nq; i++) { |
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[10ddb64] | 182 | { |
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[208f0a4] | 183 | const double scattering = CALL_IQ(q, nq, i, local_pars); |
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[3044216] | 184 | //const double scattering = Iq(q[i], IQ_PARAMETERS); |
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| 185 | result[i] += weight*scattering; |
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| 186 | } |
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[2e44ac7] | 187 | } |
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[3044216] | 188 | //Makes a normalization avialable for the next round |
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| 189 | result[nq] = norm; |
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| 190 | result[nq+1] = vol; |
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[f35f1dd] | 191 | result[nq+2] = norm_vol; |
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[2e44ac7] | 192 | |
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[3044216] | 193 | //End of the PD loop we can normalize |
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[2e44ac7] | 194 | if (pd_stop == pd_stride[MAX_PD-1]) {} |
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| 195 | #ifdef USE_OPENMP |
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| 196 | #pragma omp parallel for |
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| 197 | #endif |
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[3044216] | 198 | for (int i=0; i < nq; i++) { |
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| 199 | if (vol*norm_vol != 0.0) { |
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| 200 | result[i] *= norm_vol/vol; |
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[2e44ac7] | 201 | } |
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[f9245d4] | 202 | result[i] = pars[0]*result[i]/norm + pars[1]; |
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[2e44ac7] | 203 | } |
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| 204 | } |
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| 205 | } |
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