| 1 |
gezelter |
1290 |
#include <iostream> |
| 2 |
|
|
#include <fstream> |
| 3 |
|
|
#include <string> |
| 4 |
|
|
#include <vector> |
| 5 |
gezelter |
1295 |
#include <cmath> |
| 6 |
gezelter |
1290 |
#include "visualizerCmd.h" |
| 7 |
gezelter |
1295 |
#include "SHAPE.hpp" |
| 8 |
gezelter |
1290 |
|
| 9 |
|
|
using namespace std; |
| 10 |
|
|
|
| 11 |
|
|
int main(int argc, char* argv[]){ |
| 12 |
|
|
|
| 13 |
|
|
gengetopt_args_info args_info; |
| 14 |
|
|
int npts, i, j, k, write_size; |
| 15 |
|
|
double xmin, xmax, x; |
| 16 |
|
|
double ymin, ymax, y; |
| 17 |
|
|
double zmin, zmax, z; |
| 18 |
gezelter |
1299 |
double r, theta, phi, costheta; |
| 19 |
|
|
double sigmaShape, sShape, epsShape; |
| 20 |
|
|
double sigmaProbe, sProbe, epsProbe; |
| 21 |
|
|
double sigma, s, eps; |
| 22 |
|
|
double rTerm, r6, r12; |
| 23 |
|
|
double energy; |
| 24 |
|
|
|
| 25 |
gezelter |
1295 |
char* shapeFileName; |
| 26 |
gezelter |
1299 |
char* outputFileName; |
| 27 |
gezelter |
1295 |
SHAPE* shape; |
| 28 |
gezelter |
1299 |
FILE* outputFile; |
| 29 |
gezelter |
1290 |
|
| 30 |
|
|
//parse the command line options |
| 31 |
|
|
if (cmdline_parser (argc, argv, &args_info) != 0) |
| 32 |
|
|
exit(1) ; |
| 33 |
|
|
|
| 34 |
gezelter |
1295 |
if (args_info.shape_given){ |
| 35 |
|
|
shapeFileName = args_info.shape_arg; |
| 36 |
gezelter |
1290 |
} |
| 37 |
|
|
else{ |
| 38 |
|
|
std::cerr << "Does not have shape file name" << endl; |
| 39 |
|
|
exit(1); |
| 40 |
|
|
} |
| 41 |
gezelter |
1295 |
|
| 42 |
|
|
shape = new SHAPE(); |
| 43 |
|
|
shape->readSHAPEfile(shapeFileName); |
| 44 |
|
|
|
| 45 |
gezelter |
1290 |
|
| 46 |
gezelter |
1299 |
if (args_info.output_given){ |
| 47 |
|
|
outputFileName = args_info.output_arg; |
| 48 |
|
|
} |
| 49 |
|
|
else{ |
| 50 |
|
|
std::cerr << "Does not have output file name" << endl; |
| 51 |
|
|
exit(1); |
| 52 |
|
|
} |
| 53 |
gezelter |
1290 |
|
| 54 |
gezelter |
1299 |
outputFile = fopen(outputFileName, "w"); |
| 55 |
gezelter |
1290 |
|
| 56 |
gezelter |
1299 |
if (outputFile == NULL) { |
| 57 |
|
|
(void) fprintf(stderr, "Unable to open outputFile %s!\n", outputFileName); |
| 58 |
gezelter |
1290 |
exit(8); |
| 59 |
|
|
} |
| 60 |
gezelter |
1299 |
|
| 61 |
|
|
// grid has a default value (default=51), so it is always given |
| 62 |
|
|
npts = args_info.grid_arg; |
| 63 |
gezelter |
1290 |
|
| 64 |
|
|
xmin = -5.0; |
| 65 |
|
|
xmax = 5.0; |
| 66 |
|
|
|
| 67 |
|
|
ymin = -5.0; |
| 68 |
|
|
ymax = 5.0; |
| 69 |
|
|
|
| 70 |
|
|
zmin = -5.0; |
| 71 |
|
|
zmax = 5.0; |
| 72 |
|
|
|
| 73 |
|
|
for (i = 0; i < npts; i++) { |
| 74 |
|
|
x = xmin + (xmax-xmin) * (double)i/(double)npts; |
| 75 |
|
|
|
| 76 |
|
|
for (j = 0; j < npts; j++) { |
| 77 |
|
|
y = ymin + (ymax-ymin) * (double)j/(double)npts; |
| 78 |
|
|
|
| 79 |
|
|
for (k = 0; k < npts; k++) { |
| 80 |
|
|
z = zmin + (zmax-zmin) * (double)k/(double)npts; |
| 81 |
|
|
|
| 82 |
|
|
r = sqrt(x*x + y*y + z*z); |
| 83 |
|
|
theta = acos(z/r); |
| 84 |
|
|
phi = atan(y/x); |
| 85 |
|
|
|
| 86 |
gezelter |
1299 |
sigmaShape = shape->getSigmaAt(costheta, phi); |
| 87 |
|
|
sShape = shape->getSAt(costheta, phi); |
| 88 |
|
|
epsShape = shape->getEpsAt(costheta, phi); |
| 89 |
gezelter |
1290 |
|
| 90 |
gezelter |
1299 |
// Lorentz-Berthellot combining rules: |
| 91 |
gezelter |
1290 |
|
| 92 |
gezelter |
1299 |
sigma = (sigmaShape + sigmaProbe) / 2.0; |
| 93 |
|
|
s = (sShape + sProbe) / 2.0; |
| 94 |
|
|
eps = sqrt(epsShape * epsProbe); |
| 95 |
gezelter |
1290 |
|
| 96 |
gezelter |
1299 |
rTerm = s / (r - sigma + s); |
| 97 |
|
|
|
| 98 |
|
|
r6 = pow(rTerm, 6); |
| 99 |
|
|
r12 = r6*r6; |
| 100 |
gezelter |
1290 |
|
| 101 |
gezelter |
1299 |
energy = 4.0 * eps * (r12 - r6); |
| 102 |
|
|
|
| 103 |
|
|
write_size = fwrite(&energy,1,8,outputFile); |
| 104 |
|
|
|
| 105 |
gezelter |
1290 |
} |
| 106 |
|
|
} |
| 107 |
|
|
} |
| 108 |
gezelter |
1299 |
fclose(outputFile); |
| 109 |
gezelter |
1290 |
return(0); |
| 110 |
|
|
} |
