[ae3ce4e] | 1 | #include "modelCalculations.h" |
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| 2 | #include <stdio.h> |
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| 3 | #include <stdlib.h> |
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| 4 | #include <math.h> |
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| 5 | #include <memory.h> |
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| 6 | #include <time.h> |
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| 7 | |
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| 8 | /** |
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| 9 | * Initialization function for simulation structure |
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| 10 | */ |
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| 11 | void modelcalculations_init(CalcParameters *pars) { |
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| 12 | pars->isRhoAvailable = 0; |
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| 13 | pars->isPointMemAllocated = 0; |
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| 14 | pars->isRhoAvailable_2D = 0; |
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| 15 | pars->isPointMemAllocated_2D = 0; |
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| 16 | |
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| 17 | pars->volume_points = 0; |
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| 18 | pars->r_points = 0; |
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| 19 | |
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| 20 | pars->timePr_1D = 0; |
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| 21 | pars->timePr_2D = 0; |
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| 22 | pars->timeIq_1D = 0; |
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| 23 | pars->timeIq_2D = 0; |
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| 24 | |
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| 25 | pars->errorOccured = 0; |
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| 26 | |
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| 27 | } |
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| 28 | |
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| 29 | /** |
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| 30 | * Reset function for simulation structure |
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| 31 | */ |
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| 32 | void modelcalculations_reset(CalcParameters *pars) { |
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| 33 | modelcalculations_dealloc(pars); |
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| 34 | modelcalculations_init(pars); |
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| 35 | } |
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| 36 | |
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| 37 | /** |
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| 38 | * Deallocate memory of simullation structure |
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| 39 | */ |
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| 40 | void modelcalculations_dealloc(CalcParameters *pars) { |
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| 41 | free(pars->rho); |
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| 42 | free(pars->points); |
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| 43 | free(pars->rho_2D); |
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| 44 | free(pars->points_2D); |
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| 45 | } |
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| 46 | |
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| 47 | /** |
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| 48 | * Calculate pair correlation for 1D simulation |
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| 49 | */ |
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| 50 | int modelcalculations_calculatePairCorrelation_1D(SpacePoint * points, int volume_points, double * rho, int r_points, double bin_width) { |
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| 51 | int i,j; |
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| 52 | double dx,dy,dz,dist; |
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| 53 | int i_bin; |
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| 54 | //double bin_width; |
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| 55 | double delta_t; |
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| 56 | double average; |
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| 57 | double closest; |
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| 58 | time_t start_time; |
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| 59 | clock_t start; |
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| 60 | clock_t finish; |
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| 61 | //struct tm *timeStruct; |
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| 62 | |
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| 63 | |
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| 64 | // Allocate memory |
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| 65 | /* |
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| 66 | rho = (double*) malloc(r_points*sizeof(double)); |
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| 67 | if(rho==NULL){ |
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| 68 | printf("Problem allocating memory for 1D correlation points\n"); |
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| 69 | return -1; |
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| 70 | } |
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| 71 | */ |
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| 72 | |
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| 73 | // Clear vector |
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| 74 | memset(rho,0,r_points*sizeof(double)); |
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| 75 | |
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| 76 | // R bin width |
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| 77 | //bin_width = 2.0*size/r_points; |
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| 78 | |
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| 79 | time(&start_time); |
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| 80 | start = clock(); |
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| 81 | |
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| 82 | |
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| 83 | average = 0; |
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| 84 | for(i=0;i<volume_points-1;i++) { |
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| 85 | closest = -1; |
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| 86 | for(j=i+1;j<volume_points;j++) { |
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| 87 | dx = (points[i].x-points[j].x); |
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| 88 | dy = (points[i].y-points[j].y); |
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| 89 | dz = (points[i].z-points[j].z); |
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| 90 | dist = sqrt(dx*dx + dy*dy + dz*dz); |
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| 91 | |
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| 92 | if(closest<0 || dist<closest) { |
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| 93 | closest = dist; |
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| 94 | } |
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| 95 | |
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| 96 | //i_bin = (int)dist/bin_width; |
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| 97 | i_bin = (int)floor(dist/bin_width); |
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| 98 | |
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| 99 | //rho[i_bin] = rho[i_bin] + 1.0/9000000.0; |
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| 100 | if(i_bin >= r_points) { |
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| 101 | printf("problem! %i > %i\n", i_bin, r_points); |
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| 102 | } else { |
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| 103 | rho[i_bin] = rho[i_bin] + 1.0; |
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| 104 | } |
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| 105 | } |
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| 106 | average += closest; |
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| 107 | } |
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| 108 | average = average/(double)volume_points; |
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| 109 | printf("average distance %f\n",average); |
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| 110 | |
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| 111 | finish = clock(); |
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| 112 | //time(&end_time); |
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| 113 | //delta_t = difftime(end_time,start_time); |
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| 114 | delta_t = ((double)(finish-start))/CLOCKS_PER_SEC; |
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| 115 | printf("------------->PR calc time = %f\n", delta_t); |
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| 116 | return 1; |
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| 117 | } |
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| 118 | |
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| 119 | /** |
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| 120 | * Calculate I(q) for 1D simulation |
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| 121 | */ |
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| 122 | double modelcalculations_calculateIq_1D(double * rho, int r_points, double r_step, double q) { |
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| 123 | int i; |
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| 124 | double value; |
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| 125 | //double r_step; |
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| 126 | //double vol; |
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| 127 | double sum; |
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| 128 | double qr; |
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| 129 | clock_t start; |
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| 130 | clock_t finish; |
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| 131 | double delta_t; |
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| 132 | |
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| 133 | start = clock(); |
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| 134 | |
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| 135 | //vol = 4.0*acos(-1.0)/3.0*radius*radius*radius; |
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| 136 | //r_step = 2.0*radius/((double)(r_points)); |
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| 137 | |
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| 138 | value = 0.0; |
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| 139 | sum = 0.0; |
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| 140 | for(i=1; i<r_points; i++) { |
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| 141 | qr = q*r_step*(double)i; |
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| 142 | value = value + rho[i] * sin(qr) / qr; |
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| 143 | sum = sum + rho[i]; |
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| 144 | } |
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| 145 | |
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| 146 | |
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| 147 | value = value/sum; |
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| 148 | |
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| 149 | finish = clock(); |
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| 150 | delta_t = ((double)(finish-start))/CLOCKS_PER_SEC; |
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| 151 | //printf("------------->IQ calc time = %f\n", delta_t); |
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| 152 | |
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| 153 | |
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| 154 | return value; |
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| 155 | } |
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| 156 | |
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| 157 | /** |
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| 158 | * Calculate pair correlation function for 2D simulation using |
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| 159 | * a 3D array to store P(r) |
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| 160 | */ |
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| 161 | int modelcalculations_calculatePairCorrelation_2D_3Darray(SpacePoint * points, int volume_points, float * rho, int r_points, double bin_width) { |
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| 162 | int i,j; |
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| 163 | int ix_bin, iy_bin, iz_bin; |
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| 164 | |
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| 165 | clock_t start; |
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| 166 | clock_t finish; |
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| 167 | |
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| 168 | // Clear vector |
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| 169 | memset(rho,0,r_points*r_points*r_points*sizeof(float)); |
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| 170 | |
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| 171 | start = clock(); |
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| 172 | for(i=0;i<volume_points-1;i++) { |
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| 173 | for(j=i+1;j<volume_points;j++) { |
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| 174 | |
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| 175 | // Add entry to the matrix |
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| 176 | ix_bin = (int)floor(fabs(points[i].x-points[j].x)/bin_width); |
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| 177 | iy_bin = (int)floor(fabs(points[i].y-points[j].y)/bin_width); |
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| 178 | iz_bin = (int)floor(fabs(points[i].z-points[j].z)/bin_width); |
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| 179 | |
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| 180 | if(ix_bin < r_points && iy_bin < r_points && iz_bin < r_points) { |
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| 181 | rho[(ix_bin*r_points+iy_bin)*r_points+iz_bin] += 1.0; |
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| 182 | } else { |
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| 183 | printf("Bad point! %i %i %i\n", ix_bin, iy_bin, iz_bin); |
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| 184 | } |
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| 185 | |
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| 186 | } |
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| 187 | } |
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| 188 | |
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| 189 | finish = clock(); |
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| 190 | printf("-------------> Pair Correlation time = %f\n", ((double)(finish-start))/CLOCKS_PER_SEC); |
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| 191 | return 0; |
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| 192 | } |
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| 193 | |
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| 194 | /** |
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| 195 | * Calculate pair correlation function for 2D simulation by storing P(r) in a 2D array. |
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| 196 | * Allows for rotation of object in space by specifying theta, phi, omage of the beam |
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| 197 | */ |
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| 198 | int modelcalculations_calculatePairCorrelation_2D_vector(SpacePoint * points, int volume_points, float * rho, |
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| 199 | int r_points, double bin_width, double theta_beam, double phi_beam, double omega_beam) { |
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| 200 | int i,j; |
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| 201 | int ix_bin, iy_bin; |
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| 202 | SpacePoint p1, p2; |
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| 203 | |
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| 204 | clock_t start; |
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| 205 | clock_t finish; |
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| 206 | |
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| 207 | // Clear vector |
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| 208 | memset(rho,0,r_points*r_points*sizeof(float)); |
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| 209 | //printf("P(r) with theta=%g phi=%g\n", theta_beam, phi_beam); |
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| 210 | start = clock(); |
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| 211 | for(i=0;i<volume_points-1;i++) { |
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| 212 | // Rotate point |
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| 213 | p1 = modelcalculations_rotate(points[i], theta_beam, phi_beam, omega_beam); |
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| 214 | //printf("p = %g %g %g -> %g %g %g\n", points[i].x,points[i].y,points[i].z, p1.x,p1.y,p1.z); |
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| 215 | for(j=i+1;j<volume_points;j++) { |
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| 216 | // Rotate point |
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| 217 | p2 = modelcalculations_rotate(points[j], theta_beam, phi_beam, omega_beam); |
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| 218 | |
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| 219 | |
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| 220 | // Calculate distance in plane perpendicular to beam (z) |
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| 221 | ix_bin = (int)floor(fabs(p1.x-p2.x)/bin_width); |
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| 222 | iy_bin = (int)floor(fabs(p1.y-p2.y)/bin_width); |
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| 223 | //iz_bin = (int)floor((points[i].z-points[j].z)/bin_width+r_points/2); |
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| 224 | |
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| 225 | rho[ix_bin*r_points+iy_bin] += 1.0; |
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| 226 | |
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| 227 | } |
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| 228 | } |
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| 229 | |
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| 230 | finish = clock(); |
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| 231 | printf("-------------> 2D (v) Pair Correlation time = %f\n", ((double)(finish-start))/CLOCKS_PER_SEC); |
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| 232 | return 1; |
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| 233 | } |
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| 234 | |
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| 235 | /** |
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| 236 | * Calculate pair correlation function for 2D simulation by storing P(r) in a 2D array |
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| 237 | */ |
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| 238 | int modelcalculations_calculatePairCorrelation_2D(SpacePoint * points, int volume_points, float * rho, int r_points, double bin_width) { |
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| 239 | int i,j; |
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| 240 | int ix_bin, iy_bin; |
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| 241 | |
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| 242 | clock_t start; |
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| 243 | clock_t finish; |
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| 244 | |
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| 245 | // Clear vector |
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| 246 | memset(rho,0,r_points*r_points*sizeof(float)); |
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| 247 | |
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| 248 | //return 1; |
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| 249 | |
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| 250 | start = clock(); |
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| 251 | for(i=0;i<volume_points-1;i++) { |
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| 252 | for(j=i+1;j<volume_points;j++) { |
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| 253 | |
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| 254 | // Calculate distance in plane perpendicular to beam (z) |
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| 255 | ix_bin = (int)floor(fabs(points[i].x-points[j].x)/bin_width); |
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| 256 | iy_bin = (int)floor(fabs(points[i].y-points[j].y)/bin_width); |
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| 257 | //iz_bin = (int)floor(fabs(points[i].z-points[j].z)/bin_width); |
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| 258 | |
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| 259 | rho[ix_bin*r_points+iy_bin] += 1.0; |
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| 260 | //rho[ix_bin*r_points+iy_bin] += fabs(points[i].z-points[j].z); |
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| 261 | } |
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| 262 | } |
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| 263 | |
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| 264 | finish = clock(); |
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| 265 | printf("-------------> Pair Correlation time = %f\n", ((double)(finish-start))/CLOCKS_PER_SEC); |
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| 266 | |
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| 267 | /* |
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| 268 | * for(i=0;i<r_points;i++) { |
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| 269 | for(j=0;j<r_points;j++) { |
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| 270 | printf("Pr(%i, %i) = %g\n", i, j, rho[i*r_points+j]); |
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| 271 | } |
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| 272 | |
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| 273 | } |
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| 274 | */ |
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| 275 | return 0; |
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| 276 | } |
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| 277 | |
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| 278 | /** |
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| 279 | * Calculate I(q) for 2D simulation from 3D array |
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| 280 | */ |
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| 281 | double modelcalculations_calculateIq_2D_3Darray(float * rho, int r_points, double r_step, double q, double phi) { |
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| 282 | //TODO: make rho an array of ints. |
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| 283 | |
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| 284 | int ix,iy,iz; |
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| 285 | |
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| 286 | // This should be a parameter |
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| 287 | double lambda = 1.6; |
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| 288 | double theta; |
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| 289 | double value; |
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| 290 | double sum; |
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| 291 | // This should also be a parameter, about value of radius |
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| 292 | double r_max = 1; |
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| 293 | //double r_step =1; |
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| 294 | |
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| 295 | double c1; |
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| 296 | double c2; |
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| 297 | double c3; |
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| 298 | int r2; |
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| 299 | double f3; |
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| 300 | double iz_c; |
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| 301 | clock_t start; |
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| 302 | clock_t finish; |
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| 303 | |
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| 304 | theta = 2*asin(q*lambda/(4*acos(-1.0))); |
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| 305 | |
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| 306 | value = 0.0; |
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| 307 | sum = 0.0; |
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| 308 | //c1 = lambda*(cos(theta)-1)*r_step; |
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| 309 | //c2 = lambda*sin(theta)*cos(phi)*r_step; |
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| 310 | //c3 = lambda*sin(theta)*sin(phi)*r_step; |
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| 311 | |
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| 312 | c1 = 0; |
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| 313 | c2 = q*cos(phi)*r_step; |
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| 314 | c3 = q*sin(phi)*r_step; |
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| 315 | |
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| 316 | start = clock(); |
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| 317 | |
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| 318 | // TODO: sum(rho) should be equal to the number of points^2 ! |
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| 319 | |
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| 320 | for(ix=0; ix<r_points; ix++) { |
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| 321 | for(iy=0; iy<r_points; iy++) { |
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| 322 | r2 = ix*r_points*r_points+iy*r_points; |
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| 323 | f3 = c2*(ix-r_points/2) + c3*(iy-r_points/2); |
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| 324 | for(iz=0; iz<r_points; iz++) { |
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| 325 | iz_c = (double)iz-r_points/2; |
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| 326 | value = value + rho[r2+iz] * cos( c1*iz_c + f3 ); |
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| 327 | sum = sum + rho[r2+iz]; |
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| 328 | } |
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| 329 | } |
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| 330 | } |
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| 331 | finish = clock(); |
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| 332 | //printf("-------------> I(Q) time = %f, (%f %f %f)\n", ((double)(finish-start))/CLOCKS_PER_SEC, q, phi,value/sum); |
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| 333 | |
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| 334 | |
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| 335 | value = value /sum; |
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| 336 | return value; |
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| 337 | } |
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| 338 | |
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| 339 | /** |
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| 340 | * Pair correlation function for a sphere |
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| 341 | * @param r: distance value |
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| 342 | */ |
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| 343 | double pair_corr_sphere(double r) { |
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| 344 | |
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| 345 | return r*r*(1.0 - 0.75*r + r*r*r/16.0); |
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| 346 | } |
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| 347 | |
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| 348 | /** |
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| 349 | * Calculate I(q) for 2D simulation from 2D array P(r) |
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| 350 | */ |
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| 351 | double modelcalculations_calculateIq_2D(float * rho, int r_points, double r_step, double q, double phi) { |
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| 352 | //TODO: make rho an array of ints. |
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| 353 | |
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| 354 | int ix,iy; |
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| 355 | |
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| 356 | // This should be a parameter |
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| 357 | double lambda = 1.0; |
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| 358 | double value; |
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| 359 | double sum; |
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| 360 | // This should also be a parameter, about value of radius |
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| 361 | double r_max = 1; |
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| 362 | //double r_step =1; |
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| 363 | |
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| 364 | double c2; |
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| 365 | double c3; |
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| 366 | int ibin; |
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| 367 | clock_t start; |
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| 368 | clock_t finish; |
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| 369 | |
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| 370 | //theta = 2*asin(q*lambda/(4*acos(-1.0))); |
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| 371 | value = 0.0; |
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| 372 | sum = 0.0; |
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| 373 | c2 = q*cos(phi)*r_step; |
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| 374 | c3 = q*sin(phi)*r_step; |
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| 375 | //printf("phi = %g, c2=%g, c3=%g, q=%g, r_step=%g\n",phi, c2, c3,q,r_step); |
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| 376 | |
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| 377 | start = clock(); |
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| 378 | |
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| 379 | for(ix=-r_points+1; ix<r_points; ix++) { |
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| 380 | for(iy=-r_points+1; iy<r_points; iy++) { |
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| 381 | |
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| 382 | //value += rho[ix*r_points+iy] * cos( c2*((double)ix+0.5) + c3*((double)iy+0.5) ); |
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| 383 | //sum += rho[ix*r_points+iy]; |
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| 384 | |
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| 385 | ibin = (int)(floor(sqrt(1.0*ix*ix)))*r_points+(int)(floor(sqrt(1.0*iy*iy))); |
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| 386 | |
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| 387 | if (ibin<r_points*r_points) { |
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| 388 | |
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| 389 | //value += rho[ibin] * cos( c2*((double)ix+0.5) + c3*((double)iy+0.5) ); |
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| 390 | |
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| 391 | value += rho[ibin] * cos( c2*((double)ix) + c3*((double)iy) ); |
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| 392 | |
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| 393 | sum += rho[ibin]; |
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| 394 | } else { |
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| 395 | printf("Error computing IQ %i >= %i (%i %i)\n", ibin, r_points*r_points,ix, iy); |
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| 396 | }; |
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| 397 | |
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| 398 | |
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| 399 | //dx = r_step*((double)ix+0.5); |
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| 400 | //dy = r_step*((double)iy+0.5); |
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| 401 | |
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| 402 | // Only works for sphere of radius = 20 |
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| 403 | //f3 = pair_corr_sphere(sqrt(dx*dx+dy*dy)/20.0); |
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| 404 | |
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| 405 | //value += f3 * cos( c2*(dx) + c3*(dy) ); |
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| 406 | //sum += f3; |
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| 407 | } |
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| 408 | } |
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| 409 | finish = clock(); |
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| 410 | |
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| 411 | value = value /sum; |
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| 412 | return value; |
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| 413 | } |
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| 414 | |
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| 415 | |
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| 416 | /** |
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| 417 | * Rotation of a space point |
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| 418 | */ |
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| 419 | SpacePoint modelcalculations_rotate(SpacePoint p, double theta, double phi, double omega) { |
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| 420 | SpacePoint new_point; |
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| 421 | double x_1, x_2; |
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| 422 | double y_1, y_2; |
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| 423 | double z_1, z_2; |
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| 424 | // P(r) assumes beam along z-axis. Rotate point accordingly |
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| 425 | |
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| 426 | |
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| 427 | // Omega, around z-axis (doesn't change anything for cylindrical symmetry |
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| 428 | x_1 = p.x*cos(omega) - p.y*sin(omega); |
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| 429 | y_1 = p.x*sin(omega) + p.y*cos(omega); |
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| 430 | z_1 = p.z; |
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| 431 | |
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| 432 | // Theta, around y-axis |
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| 433 | x_2 = x_1*cos(theta) + z_1*sin(theta); |
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| 434 | y_2 = y_1; |
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| 435 | z_2 = -x_1*sin(theta) + z_1*cos(theta); |
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| 436 | |
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| 437 | // Phi, around z-axis |
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| 438 | new_point.x = x_2*cos(phi) - y_2*sin(phi); |
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| 439 | new_point.y = x_2*sin(phi) + y_2*cos(phi); |
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| 440 | new_point.z = z_2; |
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| 441 | |
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| 442 | return new_point; |
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| 443 | } |
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| 444 | |
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| 445 | |
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