| 15 |
|
double xmin, xmax, x; |
| 16 |
|
double ymin, ymax, y; |
| 17 |
|
double zmin, zmax, z; |
| 18 |
< |
double r, theta, phi, f, s, w, w0; |
| 19 |
< |
double fp, sp, wp, tot; |
| 20 |
< |
double rup, ru, rlow; |
| 18 |
> |
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 |
> |
double range; |
| 25 |
> |
|
| 26 |
|
char* shapeFileName; |
| 27 |
+ |
char* outputFileName; |
| 28 |
|
SHAPE* shape; |
| 29 |
< |
FILE* my_file; |
| 29 |
> |
FILE* outputFile; |
| 30 |
|
|
| 31 |
|
//parse the command line options |
| 32 |
|
if (cmdline_parser (argc, argv, &args_info) != 0) |
| 43 |
|
shape = new SHAPE(); |
| 44 |
|
shape->readSHAPEfile(shapeFileName); |
| 45 |
|
|
| 40 |
– |
|
| 41 |
– |
// grid has a default value (default=51), so it is always given |
| 42 |
– |
npts = args_info.grid_arg; |
| 46 |
|
|
| 47 |
< |
|
| 47 |
> |
if (args_info.output_given){ |
| 48 |
> |
outputFileName = args_info.output_arg; |
| 49 |
> |
} |
| 50 |
> |
else{ |
| 51 |
> |
std::cerr << "Does not have output file name" << endl; |
| 52 |
> |
exit(1); |
| 53 |
> |
} |
| 54 |
|
|
| 55 |
+ |
outputFile = fopen(outputFileName, "w"); |
| 56 |
|
|
| 57 |
< |
my_file = fopen("junk.dat", "w"); |
| 58 |
< |
if (my_file == NULL) { |
| 49 |
< |
(void) fprintf(stderr, "No File\n"); |
| 57 |
> |
if (outputFile == NULL) { |
| 58 |
> |
(void) fprintf(stderr, "Unable to open outputFile %s!\n", outputFileName); |
| 59 |
|
exit(8); |
| 60 |
|
} |
| 61 |
+ |
|
| 62 |
+ |
// grid has a default value (default=51), so it is always given |
| 63 |
+ |
npts = args_info.grid_arg; |
| 64 |
+ |
range = args_info.range_arg; |
| 65 |
|
|
| 66 |
< |
npts = 51; |
| 66 |
> |
xmin = -range; |
| 67 |
> |
xmax = range; |
| 68 |
|
|
| 69 |
< |
xmin = -5.0; |
| 70 |
< |
xmax = 5.0; |
| 69 |
> |
ymin = -range; |
| 70 |
> |
ymax = range; |
| 71 |
|
|
| 72 |
< |
ymin = -5.0; |
| 73 |
< |
ymax = 5.0; |
| 72 |
> |
zmin = -range; |
| 73 |
> |
zmax = range; |
| 74 |
|
|
| 75 |
< |
zmin = -5.0; |
| 76 |
< |
zmax = 5.0; |
| 75 |
> |
//sigmaProbe = 2.28; |
| 76 |
> |
//sProbe = 2.28; |
| 77 |
> |
//epsProbe = 0.020269601874; |
| 78 |
> |
sigmaProbe = 0.0; |
| 79 |
> |
sProbe = 0.0; |
| 80 |
> |
epsProbe = 1.0; |
| 81 |
|
|
| 64 |
– |
rup = 4.0; |
| 65 |
– |
ru = 3.35; |
| 66 |
– |
rlow = 2.75; |
| 67 |
– |
w0 = 0.07715; |
| 68 |
– |
|
| 82 |
|
for (i = 0; i < npts; i++) { |
| 83 |
< |
x = xmin + (xmax-xmin) * (double)i/(double)npts; |
| 83 |
> |
x = xmin + (xmax-xmin) * (double)i/(double)(npts-1); |
| 84 |
|
|
| 85 |
|
for (j = 0; j < npts; j++) { |
| 86 |
< |
y = ymin + (ymax-ymin) * (double)j/(double)npts; |
| 86 |
> |
y = ymin + (ymax-ymin) * (double)j/(double)(npts-1); |
| 87 |
|
|
| 88 |
|
for (k = 0; k < npts; k++) { |
| 89 |
< |
z = zmin + (zmax-zmin) * (double)k/(double)npts; |
| 89 |
> |
z = zmin + (zmax-zmin) * (double)k/(double)(npts-1); |
| 90 |
|
|
| 91 |
|
r = sqrt(x*x + y*y + z*z); |
| 92 |
< |
theta = acos(z/r); |
| 93 |
< |
phi = atan(y/x); |
| 81 |
< |
|
| 82 |
< |
fp = pow((cos(theta) - 0.6),2) * pow((cos(theta) + 0.8),2); |
| 92 |
> |
costheta = z/r; |
| 93 |
> |
phi = atan2(y,x); |
| 94 |
|
|
| 95 |
< |
sp = (rup + 2.0*r - 3.0*rlow) * pow((rup - r),2) / pow((rup -rlow),3); |
| 95 |
> |
sigmaShape = shape->getSigmaAt(costheta, phi); |
| 96 |
> |
sShape = shape->getSAt(costheta, phi); |
| 97 |
> |
epsShape = shape->getEpsAt(costheta, phi); |
| 98 |
|
|
| 99 |
< |
if (r > rup) sp = 0.0; |
| 87 |
< |
if (r < rlow) sp = 1.0; |
| 99 |
> |
// Lorentz-Berthellot combining rules: |
| 100 |
|
|
| 101 |
< |
wp = sp*(fp - w0); |
| 101 |
> |
sigma = (sigmaShape + sigmaProbe) / 2.0; |
| 102 |
> |
s = (sShape + sProbe) / 2.0; |
| 103 |
> |
eps = sqrt(epsShape * epsProbe); |
| 104 |
|
|
| 105 |
< |
f = sin(theta)*sin(2.0*theta)*cos(2.0*phi); |
| 92 |
< |
|
| 93 |
< |
s = (ru + 2.0*r - 3.0*rlow) * pow((ru - r),2) / pow((ru -rlow),3); |
| 105 |
> |
rTerm = s / (r - sigma + s); |
| 106 |
|
|
| 107 |
< |
if (r > ru) s = 0.0; |
| 108 |
< |
if (r < rlow) s = 1.0; |
| 109 |
< |
|
| 110 |
< |
w = f*s; |
| 111 |
< |
|
| 112 |
< |
tot = w + wp; |
| 113 |
< |
|
| 102 |
< |
write_size = fwrite(&tot,1,8,my_file); |
| 103 |
< |
|
| 107 |
> |
r6 = pow(rTerm, 6); |
| 108 |
> |
r12 = r6*r6; |
| 109 |
> |
|
| 110 |
> |
energy = 4.0 * eps * (r12 - r6); |
| 111 |
> |
|
| 112 |
> |
write_size = fwrite(&energy,1,8,outputFile); |
| 113 |
> |
|
| 114 |
|
} |
| 115 |
|
} |
| 116 |
|
} |
| 117 |
< |
fclose(my_file); |
| 117 |
> |
fclose(outputFile); |
| 118 |
|
return(0); |
| 119 |
|
} |
