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 |
gezelter |
1300 |
xmin = -10.0; |
65 |
|
|
xmax = 10.0; |
66 |
gezelter |
1290 |
|
67 |
gezelter |
1300 |
ymin = -10.0; |
68 |
|
|
ymax = 10.0; |
69 |
gezelter |
1290 |
|
70 |
gezelter |
1300 |
zmin = -10.0; |
71 |
|
|
zmax = 10.0; |
72 |
gezelter |
1290 |
|
73 |
gezelter |
1300 |
//sigmaProbe = 2.28; |
74 |
|
|
//sProbe = 2.28; |
75 |
|
|
//epsProbe = 0.020269601874; |
76 |
|
|
sigmaProbe = 0.0; |
77 |
|
|
sProbe = 0.0; |
78 |
|
|
epsProbe = 1.0; |
79 |
|
|
|
80 |
gezelter |
1290 |
for (i = 0; i < npts; i++) { |
81 |
chrisfen |
1311 |
x = xmin + (xmax-xmin) * (double)i/(double)(npts-1); |
82 |
gezelter |
1290 |
|
83 |
|
|
for (j = 0; j < npts; j++) { |
84 |
chrisfen |
1311 |
y = ymin + (ymax-ymin) * (double)j/(double)(npts-1); |
85 |
gezelter |
1290 |
|
86 |
|
|
for (k = 0; k < npts; k++) { |
87 |
chrisfen |
1311 |
z = zmin + (zmax-zmin) * (double)k/(double)(npts-1); |
88 |
gezelter |
1290 |
|
89 |
|
|
r = sqrt(x*x + y*y + z*z); |
90 |
gezelter |
1300 |
costheta = z/r; |
91 |
gezelter |
1307 |
phi = atan2(y,x); |
92 |
gezelter |
1290 |
|
93 |
gezelter |
1299 |
sigmaShape = shape->getSigmaAt(costheta, phi); |
94 |
|
|
sShape = shape->getSAt(costheta, phi); |
95 |
|
|
epsShape = shape->getEpsAt(costheta, phi); |
96 |
gezelter |
1290 |
|
97 |
gezelter |
1299 |
// Lorentz-Berthellot combining rules: |
98 |
gezelter |
1290 |
|
99 |
gezelter |
1299 |
sigma = (sigmaShape + sigmaProbe) / 2.0; |
100 |
|
|
s = (sShape + sProbe) / 2.0; |
101 |
|
|
eps = sqrt(epsShape * epsProbe); |
102 |
gezelter |
1290 |
|
103 |
gezelter |
1299 |
rTerm = s / (r - sigma + s); |
104 |
|
|
|
105 |
|
|
r6 = pow(rTerm, 6); |
106 |
|
|
r12 = r6*r6; |
107 |
gezelter |
1290 |
|
108 |
gezelter |
1299 |
energy = 4.0 * eps * (r12 - r6); |
109 |
|
|
|
110 |
|
|
write_size = fwrite(&energy,1,8,outputFile); |
111 |
|
|
|
112 |
gezelter |
1290 |
} |
113 |
|
|
} |
114 |
|
|
} |
115 |
gezelter |
1299 |
fclose(outputFile); |
116 |
gezelter |
1290 |
return(0); |
117 |
|
|
} |