| 21 |
|
double sigma, s, eps; |
| 22 |
|
double rTerm, r6, r12; |
| 23 |
|
double energy; |
| 24 |
+ |
double range; |
| 25 |
|
|
| 26 |
|
char* shapeFileName; |
| 27 |
|
char* outputFileName; |
| 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 |
< |
xmin = -10.0; |
| 67 |
< |
xmax = 10.0; |
| 66 |
> |
xmin = -range; |
| 67 |
> |
xmax = range; |
| 68 |
|
|
| 69 |
< |
ymin = -10.0; |
| 70 |
< |
ymax = 10.0; |
| 69 |
> |
ymin = -range; |
| 70 |
> |
ymax = range; |
| 71 |
|
|
| 72 |
< |
zmin = -10.0; |
| 73 |
< |
zmax = 10.0; |
| 72 |
> |
zmin = -range; |
| 73 |
> |
zmax = range; |
| 74 |
|
|
| 75 |
|
//sigmaProbe = 2.28; |
| 76 |
|
//sProbe = 2.28; |
| 80 |
|
epsProbe = 1.0; |
| 81 |
|
|
| 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 |
|
costheta = z/r; |
