[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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[03cac08] | 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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[2e44ac7] | 16 | |
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| 17 | typedef struct { |
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[60eab2a] | 18 | #if MAX_PD > 0 |
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[a6f9577] | 19 | int32_t pd_par[MAX_PD]; // id of the nth polydispersity variable |
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[5cf3c33] | 20 | int32_t pd_length[MAX_PD]; // length of the nth polydispersity weight vector |
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[0a7e5eb4] | 21 | int32_t pd_offset[MAX_PD]; // offset of pd weights in the value & weight vector |
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[5cf3c33] | 22 | int32_t pd_stride[MAX_PD]; // stride to move to the next index at this level |
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[60eab2a] | 23 | #endif // MAX_PD > 0 |
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[5ff1b03] | 24 | int32_t par_offset[NPARS]; // offset of par value blocks in the value & weight vector |
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| 25 | int32_t par_coord[NPARS]; // ids of the coordination parameters |
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| 26 | int32_t pd_coord[NPARS]; // polydispersity coordination bitvector |
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| 27 | int32_t num_active; // number of non-trivial pd loops |
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| 28 | int32_t total_pd; // total number of voxels in hypercube |
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| 29 | int32_t num_coord; // number of coordinated parameters |
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[0a7e5eb4] | 30 | int32_t theta_par; // id of spherical correction variable |
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[2e44ac7] | 31 | } ProblemDetails; |
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| 32 | |
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| 33 | typedef struct { |
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[03cac08] | 34 | PARAMETER_TABLE; |
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[2e44ac7] | 35 | } ParameterBlock; |
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[03cac08] | 36 | #endif |
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| 37 | |
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[2e44ac7] | 38 | |
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[03cac08] | 39 | kernel |
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| 40 | void KERNEL_NAME( |
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[5cf3c33] | 41 | int32_t nq, // number of q values |
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| 42 | const int32_t pd_start, // where we are in the polydispersity loop |
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| 43 | const int32_t pd_stop, // where we are stopping in the polydispersity loop |
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[2e44ac7] | 44 | global const ProblemDetails *problem, |
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| 45 | global const double *weights, |
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[0a7e5eb4] | 46 | global const double *values, |
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[2e44ac7] | 47 | global const double *q, // nq q values, with padding to boundary |
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[03cac08] | 48 | global double *result, // nq+3 return values, again with padding |
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[303d8d6] | 49 | const double cutoff // cutoff in the polydispersity weight product |
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[2e44ac7] | 50 | ) |
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| 51 | { |
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[10ddb64] | 52 | // Storage for the current parameter values. These will be updated as we |
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| 53 | // walk the polydispersity cube. |
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[0a7e5eb4] | 54 | local ParameterBlock local_values; // current parameter values |
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| 55 | double *pvec = (double *)(&local_values); // Alias named parameters with a vector |
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[2e44ac7] | 56 | |
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[5ff1b03] | 57 | // Fill in the initial variables |
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| 58 | #ifdef USE_OPENMP |
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| 59 | #pragma omp parallel for |
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| 60 | #endif |
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| 61 | for (int k=0; k < NPARS; k++) { |
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| 62 | pvec[k] = values[problem->par_offset[k]]; |
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| 63 | } |
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[3044216] | 64 | |
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[5ff1b03] | 65 | // If it is the first round initialize the result to zero, otherwise |
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| 66 | // assume that the previous result has been passed back. |
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| 67 | // Note: doing this even in the monodisperse case in order to handle the |
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| 68 | // rare case where the model parameters are invalid and zero is returned. |
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| 69 | // So slightly increased cost for slightly smaller code size. |
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| 70 | if (pd_start == 0) { |
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[3044216] | 71 | #ifdef USE_OPENMP |
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| 72 | #pragma omp parallel for |
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| 73 | #endif |
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[5ff1b03] | 74 | for (int i=0; i < nq+1; i++) { |
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| 75 | result[i] = 0.0; |
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[3044216] | 76 | } |
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| 77 | } |
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[60eab2a] | 78 | |
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[5ff1b03] | 79 | // Monodisperse computation |
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| 80 | if (problem->num_active == 0) { |
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| 81 | #ifdef INVALID |
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| 82 | if (INVALID(local_values)) { return; } |
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| 83 | #endif |
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[3044216] | 84 | |
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[5ff1b03] | 85 | const double norm = CALL_VOLUME(local_values); |
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[398aa94] | 86 | const double scale = values[0]; |
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| 87 | const double background = values[1]; |
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[2e44ac7] | 88 | #ifdef USE_OPENMP |
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| 89 | #pragma omp parallel for |
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| 90 | #endif |
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[5ff1b03] | 91 | result[nq] = norm; // Total volume normalization |
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[3044216] | 92 | for (int i=0; i < nq; i++) { |
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[5ff1b03] | 93 | double scattering = CALL_IQ(q, i, local_values); |
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[398aa94] | 94 | result[i] = (norm>0. ? scale*scattering/norm + background : background); |
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[2e44ac7] | 95 | } |
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[5ff1b03] | 96 | return; |
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[2e44ac7] | 97 | } |
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| 98 | |
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[5ff1b03] | 99 | #if MAX_PD > 0 |
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| 100 | //printf("Entering polydispersity from %d to %d\n", pd_start, pd_stop); |
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| 101 | // Since we are no longer looping over the entire polydispersity hypercube |
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| 102 | // for each q, we need to track the normalization values between calls. |
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| 103 | double norm = 0.0; |
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| 104 | |
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| 105 | // need product of weights at every Iq calc, so keep product of |
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| 106 | // weights from the outer loops so that weight = partial_weight * fast_weight |
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| 107 | double partial_weight = NAN; // product of weight w4*w3*w2 but not w1 |
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| 108 | double spherical_correction = 1.0; // cosine correction for latitude variation |
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| 109 | |
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[3044216] | 110 | // Location in the polydispersity hypercube, one index per dimension. |
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[03cac08] | 111 | local int pd_index[MAX_PD]; |
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[a10da8b] | 112 | |
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[5ff1b03] | 113 | // Location of the coordinated parameters in their own sub-cubes. |
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| 114 | local int offset[NPARS]; |
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[380e8c9] | 115 | |
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[f9245d4] | 116 | // Trigger the reset behaviour that happens at the end the fast loop |
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| 117 | // by setting the initial index >= weight vector length. |
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[5ff1b03] | 118 | const int fast_length = problem->pd_length[0]; |
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| 119 | pd_index[0] = fast_length; |
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[3044216] | 120 | |
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[2e44ac7] | 121 | // Loop over the weights then loop over q, accumulating values |
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| 122 | for (int loop_index=pd_start; loop_index < pd_stop; loop_index++) { |
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| 123 | // check if indices need to be updated |
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[5ff1b03] | 124 | if (pd_index[0] == fast_length) { |
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| 125 | //printf("should be here with %d active\n", problem->num_active); |
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[208f0a4] | 126 | |
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[5ff1b03] | 127 | // Compute position in polydispersity hypercube |
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| 128 | for (int k=0; k < problem->num_active; k++) { |
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| 129 | pd_index[k] = (loop_index/problem->pd_stride[k])%problem->pd_length[k]; |
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| 130 | //printf("pd_index[%d] = %d\n",k,pd_index[k]); |
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| 131 | } |
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| 132 | |
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| 133 | // Compute partial weights |
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[2e44ac7] | 134 | partial_weight = 1.0; |
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[5ff1b03] | 135 | //printf("partial weight %d: ", loop_index); |
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| 136 | for (int k=1; k < problem->num_active; k++) { |
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| 137 | double wi = weights[problem->pd_offset[k] + pd_index[k]]; |
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| 138 | //printf("pd[%d]=par[%d]=%g ", k, problem->pd_par[k], wi); |
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[f78a2a1] | 139 | partial_weight *= wi; |
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[2e44ac7] | 140 | } |
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[5ff1b03] | 141 | //printf("\n"); |
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| 142 | |
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| 143 | // Update parameter offsets in weight vector |
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[ba32cdd] | 144 | //printf("slow %d: ", loop_index); |
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[5ff1b03] | 145 | for (int k=0; k < problem->num_coord; k++) { |
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| 146 | int par = problem->par_coord[k]; |
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| 147 | int coord = problem->pd_coord[k]; |
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| 148 | int this_offset = problem->par_offset[par]; |
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[2e44ac7] | 149 | int block_size = 1; |
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[5ff1b03] | 150 | for (int bit=0; coord != 0; bit++) { |
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[2e44ac7] | 151 | if (coord&1) { |
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| 152 | this_offset += block_size * pd_index[bit]; |
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[03cac08] | 153 | block_size *= problem->pd_length[bit]; |
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[2e44ac7] | 154 | } |
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[5ff1b03] | 155 | coord >>= 1; |
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| 156 | } |
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| 157 | offset[par] = this_offset; |
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| 158 | pvec[par] = values[this_offset]; |
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| 159 | //printf("par[%d]=v[%d]=%g \n", k, offset[k], pvec[k]); |
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| 160 | // if theta is not coordinated with fast index, precompute spherical correction |
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| 161 | if (par == problem->theta_par && !(problem->par_coord[k]&1)) { |
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| 162 | spherical_correction = fmax(fabs(cos(M_PI_180*pvec[problem->theta_par])), 1e-6); |
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[2e44ac7] | 163 | } |
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[03cac08] | 164 | } |
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[ba32cdd] | 165 | //printf("\n"); |
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[5ff1b03] | 166 | } |
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| 167 | |
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| 168 | // Increment fast index |
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| 169 | const double wi = weights[problem->pd_offset[0] + pd_index[0]++]; |
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| 170 | double weight = partial_weight*wi; |
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| 171 | //printf("fast %d: ", loop_index); |
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| 172 | for (int k=0; k < problem->num_coord; k++) { |
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| 173 | if (problem->pd_coord[k]&1) { |
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| 174 | const int par = problem->par_coord[k]; |
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| 175 | pvec[par] = values[offset[par]++]; |
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| 176 | //printf("p[%d]=v[%d]=%g ", par, offset[par]-1, pvec[par]); |
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| 177 | // if theta is coordinated with fast index, compute spherical correction each time |
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| 178 | if (par == problem->theta_par) { |
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| 179 | spherical_correction = fmax(fabs(cos(M_PI_180*pvec[problem->theta_par])), 1e-6); |
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| 180 | } |
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[2e44ac7] | 181 | } |
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| 182 | } |
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[5ff1b03] | 183 | //printf("\n"); |
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| 184 | |
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[3044216] | 185 | #ifdef INVALID |
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[0a7e5eb4] | 186 | if (INVALID(local_values)) continue; |
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[3044216] | 187 | #endif |
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[208f0a4] | 188 | |
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[303d8d6] | 189 | // Accumulate I(q) |
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| 190 | // Note: weight==0 must always be excluded |
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[10ddb64] | 191 | if (weight > cutoff) { |
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[5ff1b03] | 192 | // spherical correction has some nasty effects when theta is +90 or -90 |
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| 193 | // where it becomes zero. If the entirety of the correction |
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| 194 | weight *= spherical_correction; |
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| 195 | norm += weight * CALL_VOLUME(local_values); |
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[3044216] | 196 | |
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[10ddb64] | 197 | #ifdef USE_OPENMP |
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| 198 | #pragma omp parallel for |
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| 199 | #endif |
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[3044216] | 200 | for (int i=0; i < nq; i++) { |
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[0a7e5eb4] | 201 | const double scattering = CALL_IQ(q, i, local_values); |
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[3044216] | 202 | result[i] += weight*scattering; |
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| 203 | } |
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[03cac08] | 204 | } |
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[2e44ac7] | 205 | } |
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[ea1f14d] | 206 | |
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[398aa94] | 207 | // Accumulate norm. |
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[5ff1b03] | 208 | result[nq] += norm; |
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[2e44ac7] | 209 | |
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[380e8c9] | 210 | // End of the PD loop we can normalize |
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[5ff1b03] | 211 | if (pd_stop >= problem->total_pd) { |
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[398aa94] | 212 | const double scale = values[0]; |
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| 213 | const double background = values[1]; |
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[2e44ac7] | 214 | #ifdef USE_OPENMP |
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| 215 | #pragma omp parallel for |
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| 216 | #endif |
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[3044216] | 217 | for (int i=0; i < nq; i++) { |
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[398aa94] | 218 | result[i] = (norm>0. ? scale*scattering/norm + background : background); |
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[2e44ac7] | 219 | } |
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| 220 | } |
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[60eab2a] | 221 | #endif // MAX_PD > 0 |
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[2e44ac7] | 222 | } |
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