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#include <iostream> |
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#include <fstream> |
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#include <string> |
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#include <vector> |
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#include <cmath> |
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#include "visualizerCmd.h" |
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#include "SHAPE.hpp" |
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|
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using namespace std; |
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|
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int main(int argc, char* argv[]){ |
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|
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gengetopt_args_info args_info; |
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int npts, i, j, k, write_size; |
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double xmin, xmax, x; |
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double ymin, ymax, y; |
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double zmin, zmax, z; |
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double r, theta, phi, costheta; |
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double sigmaShape, sShape, epsShape; |
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double sigmaProbe, sProbe, epsProbe; |
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double sigma, s, eps; |
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double rTerm, r6, r12; |
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double energy; |
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|
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char* shapeFileName; |
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char* outputFileName; |
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SHAPE* shape; |
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FILE* outputFile; |
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|
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//parse the command line options |
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if (cmdline_parser (argc, argv, &args_info) != 0) |
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exit(1) ; |
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|
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if (args_info.shape_given){ |
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shapeFileName = args_info.shape_arg; |
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} |
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else{ |
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std::cerr << "Does not have shape file name" << endl; |
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exit(1); |
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} |
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|
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shape = new SHAPE(); |
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shape->readSHAPEfile(shapeFileName); |
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|
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|
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if (args_info.output_given){ |
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outputFileName = args_info.output_arg; |
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} |
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else{ |
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std::cerr << "Does not have output file name" << endl; |
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exit(1); |
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} |
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|
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outputFile = fopen(outputFileName, "w"); |
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|
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if (outputFile == NULL) { |
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(void) fprintf(stderr, "Unable to open outputFile %s!\n", outputFileName); |
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exit(8); |
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} |
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|
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// grid has a default value (default=51), so it is always given |
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npts = args_info.grid_arg; |
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|
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xmin = -5.0; |
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xmax = 5.0; |
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|
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ymin = -5.0; |
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ymax = 5.0; |
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|
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zmin = -5.0; |
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zmax = 5.0; |
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|
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for (i = 0; i < npts; i++) { |
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x = xmin + (xmax-xmin) * (double)i/(double)npts; |
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|
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for (j = 0; j < npts; j++) { |
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y = ymin + (ymax-ymin) * (double)j/(double)npts; |
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|
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for (k = 0; k < npts; k++) { |
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z = zmin + (zmax-zmin) * (double)k/(double)npts; |
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|
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r = sqrt(x*x + y*y + z*z); |
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theta = acos(z/r); |
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phi = atan(y/x); |
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|
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sigmaShape = shape->getSigmaAt(costheta, phi); |
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sShape = shape->getSAt(costheta, phi); |
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epsShape = shape->getEpsAt(costheta, phi); |
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|
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// Lorentz-Berthellot combining rules: |
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|
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sigma = (sigmaShape + sigmaProbe) / 2.0; |
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s = (sShape + sProbe) / 2.0; |
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eps = sqrt(epsShape * epsProbe); |
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|
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rTerm = s / (r - sigma + s); |
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|
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r6 = pow(rTerm, 6); |
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r12 = r6*r6; |
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|
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energy = 4.0 * eps * (r12 - r6); |
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|
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write_size = fwrite(&energy,1,8,outputFile); |
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|
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} |
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} |
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} |
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fclose(outputFile); |
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return(0); |
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} |
