[2e44ac7] | 1 | |
---|
| 2 | /* |
---|
| 3 | ########################################################## |
---|
| 4 | # # |
---|
| 5 | # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # |
---|
| 6 | # !! !! # |
---|
| 7 | # !! KEEP THIS CODE CONSISTENT WITH KERNELPY.PY !! # |
---|
| 8 | # !! !! # |
---|
| 9 | # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # |
---|
| 10 | # # |
---|
| 11 | ########################################################## |
---|
| 12 | */ |
---|
| 13 | |
---|
[03cac08] | 14 | #ifndef _PAR_BLOCK_ // protected block so we can include this code twice. |
---|
| 15 | #define _PAR_BLOCK_ |
---|
[2e44ac7] | 16 | |
---|
| 17 | typedef struct { |
---|
[60eab2a] | 18 | #if MAX_PD > 0 |
---|
[a6f9577] | 19 | int32_t pd_par[MAX_PD]; // id of the nth polydispersity variable |
---|
[5cf3c33] | 20 | int32_t pd_length[MAX_PD]; // length of the nth polydispersity weight vector |
---|
[0a7e5eb4] | 21 | int32_t pd_offset[MAX_PD]; // offset of pd weights in the value & weight vector |
---|
[5cf3c33] | 22 | int32_t pd_stride[MAX_PD]; // stride to move to the next index at this level |
---|
[60eab2a] | 23 | #endif // MAX_PD > 0 |
---|
[a738209] | 24 | int32_t pd_prod; // total number of voxels in hypercube |
---|
| 25 | int32_t pd_sum; // total length of the weights vector |
---|
[5ff1b03] | 26 | int32_t num_active; // number of non-trivial pd loops |
---|
[0a7e5eb4] | 27 | int32_t theta_par; // id of spherical correction variable |
---|
[2e44ac7] | 28 | } ProblemDetails; |
---|
| 29 | |
---|
| 30 | typedef struct { |
---|
[03cac08] | 31 | PARAMETER_TABLE; |
---|
[2e44ac7] | 32 | } ParameterBlock; |
---|
[03cac08] | 33 | #endif |
---|
| 34 | |
---|
[2e44ac7] | 35 | |
---|
[03cac08] | 36 | kernel |
---|
| 37 | void KERNEL_NAME( |
---|
[5cf3c33] | 38 | int32_t nq, // number of q values |
---|
| 39 | const int32_t pd_start, // where we are in the polydispersity loop |
---|
| 40 | const int32_t pd_stop, // where we are stopping in the polydispersity loop |
---|
[6e7ff6d] | 41 | global const ProblemDetails *details, |
---|
[0a7e5eb4] | 42 | global const double *values, |
---|
[2e44ac7] | 43 | global const double *q, // nq q values, with padding to boundary |
---|
[03cac08] | 44 | global double *result, // nq+3 return values, again with padding |
---|
[303d8d6] | 45 | const double cutoff // cutoff in the polydispersity weight product |
---|
[2e44ac7] | 46 | ) |
---|
| 47 | { |
---|
[10ddb64] | 48 | // Storage for the current parameter values. These will be updated as we |
---|
| 49 | // walk the polydispersity cube. |
---|
[ae2b6b5] | 50 | ParameterBlock local_values; // current parameter values |
---|
[0a7e5eb4] | 51 | double *pvec = (double *)(&local_values); // Alias named parameters with a vector |
---|
[2e44ac7] | 52 | |
---|
[5ff1b03] | 53 | // Fill in the initial variables |
---|
| 54 | #ifdef USE_OPENMP |
---|
| 55 | #pragma omp parallel for |
---|
| 56 | #endif |
---|
| 57 | for (int k=0; k < NPARS; k++) { |
---|
[a738209] | 58 | pvec[k] = values[k+2]; |
---|
[5ff1b03] | 59 | } |
---|
[3044216] | 60 | |
---|
[5ff1b03] | 61 | // Monodisperse computation |
---|
[a738209] | 62 | if (details->num_active == 0) { |
---|
| 63 | double norm, scale, background; |
---|
[5ff1b03] | 64 | #ifdef INVALID |
---|
| 65 | if (INVALID(local_values)) { return; } |
---|
| 66 | #endif |
---|
[3044216] | 67 | |
---|
[a738209] | 68 | norm = CALL_VOLUME(local_values); |
---|
[ae2b6b5] | 69 | scale = values[0]; |
---|
| 70 | background = values[1]; |
---|
[f2f67a6] | 71 | |
---|
[2e44ac7] | 72 | #ifdef USE_OPENMP |
---|
| 73 | #pragma omp parallel for |
---|
| 74 | #endif |
---|
[ae2b6b5] | 75 | for (int q_index=0; q_index < nq; q_index++) { |
---|
| 76 | double scattering = CALL_IQ(q, q_index, local_values); |
---|
| 77 | result[q_index] = (norm>0. ? scale*scattering/norm + background : background); |
---|
[2e44ac7] | 78 | } |
---|
[5ff1b03] | 79 | return; |
---|
[2e44ac7] | 80 | } |
---|
| 81 | |
---|
[5ff1b03] | 82 | #if MAX_PD > 0 |
---|
| 83 | |
---|
[a738209] | 84 | const double *pd_value = values+2+NPARS; |
---|
| 85 | const double *pd_weight = pd_value+details->pd_sum; |
---|
| 86 | |
---|
[5ff1b03] | 87 | // need product of weights at every Iq calc, so keep product of |
---|
| 88 | // weights from the outer loops so that weight = partial_weight * fast_weight |
---|
[a738209] | 89 | double pd_norm; |
---|
[ae2b6b5] | 90 | double partial_weight; // product of weight w4*w3*w2 but not w1 |
---|
| 91 | double spherical_correction; // cosine correction for latitude variation |
---|
| 92 | double weight; // product of partial_weight*w1*spherical_correction |
---|
[5ff1b03] | 93 | |
---|
[ae2b6b5] | 94 | // Number of elements in the longest polydispersity loop |
---|
[a738209] | 95 | const int p0_par = details->pd_par[0]; |
---|
| 96 | const int p0_length = details->pd_length[0]; |
---|
| 97 | const int p0_offset = details->pd_offset[0]; |
---|
| 98 | const int p0_is_theta = (p0_par == details->theta_par); |
---|
| 99 | int p0_index; |
---|
[380e8c9] | 100 | |
---|
[f9245d4] | 101 | // Trigger the reset behaviour that happens at the end the fast loop |
---|
| 102 | // by setting the initial index >= weight vector length. |
---|
[a738209] | 103 | p0_index = p0_length; |
---|
[3044216] | 104 | |
---|
[ae2b6b5] | 105 | // Default the spherical correction to 1.0 in case it is not otherwise set |
---|
| 106 | spherical_correction = 1.0; |
---|
| 107 | |
---|
| 108 | // Since we are no longer looping over the entire polydispersity hypercube |
---|
| 109 | // for each q, we need to track the result and normalization values between |
---|
| 110 | // calls. This means initializing them to 0 at the start and accumulating |
---|
| 111 | // them between calls. |
---|
[a738209] | 112 | pd_norm = (pd_start == 0 ? 0.0 : result[nq]); |
---|
| 113 | |
---|
[ae2b6b5] | 114 | if (pd_start == 0) { |
---|
| 115 | #ifdef USE_OPENMP |
---|
| 116 | #pragma omp parallel for |
---|
| 117 | #endif |
---|
| 118 | for (int q_index=0; q_index < nq; q_index++) { |
---|
| 119 | result[q_index] = 0.0; |
---|
| 120 | } |
---|
| 121 | } |
---|
[f2f67a6] | 122 | |
---|
[2e44ac7] | 123 | // Loop over the weights then loop over q, accumulating values |
---|
| 124 | for (int loop_index=pd_start; loop_index < pd_stop; loop_index++) { |
---|
[f2f67a6] | 125 | // check if fast loop needs to be reset |
---|
[a738209] | 126 | if (p0_index == p0_length) { |
---|
[5ff1b03] | 127 | |
---|
[a738209] | 128 | // Compute position in polydispersity hypercube and partial weight |
---|
[2e44ac7] | 129 | partial_weight = 1.0; |
---|
[a738209] | 130 | for (int k=1; k < details->num_active; k++) { |
---|
| 131 | int pk = details->pd_par[k]; |
---|
| 132 | int index = details->pd_offset[k] + (loop_index/details->pd_stride[k])%details->pd_length[k]; |
---|
| 133 | pvec[pk] = pd_value[index]; |
---|
| 134 | partial_weight *= pd_weight[index]; |
---|
| 135 | if (pk == details->theta_par) { |
---|
| 136 | spherical_correction = fmax(fabs(cos(M_PI_180*pvec[pk])), 1.e-6); |
---|
[2e44ac7] | 137 | } |
---|
[03cac08] | 138 | } |
---|
[a738209] | 139 | p0_index = loop_index%p0_length; |
---|
[5ff1b03] | 140 | } |
---|
| 141 | |
---|
[a738209] | 142 | // Update parameter p0 |
---|
| 143 | weight = partial_weight*pd_weight[p0_offset + p0_index]; |
---|
| 144 | pvec[p0_par] = pd_value[p0_offset + p0_index]; |
---|
| 145 | if (p0_is_theta) { |
---|
| 146 | spherical_correction = fmax(fabs(cos(M_PI_180*pvec[p0_par])), 1.e-6); |
---|
[2e44ac7] | 147 | } |
---|
[a738209] | 148 | p0_index++; |
---|
[ae2b6b5] | 149 | |
---|
[3044216] | 150 | #ifdef INVALID |
---|
[0a7e5eb4] | 151 | if (INVALID(local_values)) continue; |
---|
[3044216] | 152 | #endif |
---|
[208f0a4] | 153 | |
---|
[303d8d6] | 154 | // Accumulate I(q) |
---|
| 155 | // Note: weight==0 must always be excluded |
---|
[10ddb64] | 156 | if (weight > cutoff) { |
---|
[5ff1b03] | 157 | // spherical correction has some nasty effects when theta is +90 or -90 |
---|
| 158 | // where it becomes zero. If the entirety of the correction |
---|
| 159 | weight *= spherical_correction; |
---|
[a738209] | 160 | pd_norm += weight * CALL_VOLUME(local_values); |
---|
[3044216] | 161 | |
---|
[10ddb64] | 162 | #ifdef USE_OPENMP |
---|
| 163 | #pragma omp parallel for |
---|
| 164 | #endif |
---|
[ae2b6b5] | 165 | for (int q_index=0; q_index < nq; q_index++) { |
---|
| 166 | const double scattering = CALL_IQ(q, q_index, local_values); |
---|
| 167 | result[q_index] += weight*scattering; |
---|
[3044216] | 168 | } |
---|
[03cac08] | 169 | } |
---|
[2e44ac7] | 170 | } |
---|
[ea1f14d] | 171 | |
---|
[a738209] | 172 | if (pd_stop >= details->pd_prod) { |
---|
[ae2b6b5] | 173 | // End of the PD loop we can normalize |
---|
| 174 | double scale, background; |
---|
| 175 | scale = values[0]; |
---|
| 176 | background = values[1]; |
---|
[2e44ac7] | 177 | #ifdef USE_OPENMP |
---|
| 178 | #pragma omp parallel for |
---|
| 179 | #endif |
---|
[ae2b6b5] | 180 | for (int q_index=0; q_index < nq; q_index++) { |
---|
[a738209] | 181 | result[q_index] = (pd_norm>0. ? scale*result[q_index]/pd_norm + background : background); |
---|
[2e44ac7] | 182 | } |
---|
| 183 | } |
---|
[f2f67a6] | 184 | |
---|
| 185 | // Remember the updated norm. |
---|
[a738209] | 186 | result[nq] = pd_norm; |
---|
[60eab2a] | 187 | #endif // MAX_PD > 0 |
---|
[2e44ac7] | 188 | } |
---|