0002-Fixed-incorrect-boundary-conditions-in-gmx-spatial.patch
| src/gromacs/gmxana/gmx_spatial.cpp | ||
|---|---|---|
| 253 | 253 | |
| 254 | 254 |
for (i = 0; i < nidx; i++) |
| 255 | 255 |
{
|
| 256 |
if (fr.x[index[i]][XX] < MINBIN[XX] || fr.x[index[i]][XX] > MAXBIN[XX] || |
|
| 257 |
fr.x[index[i]][YY] < MINBIN[YY] || fr.x[index[i]][YY] > MAXBIN[YY] || |
|
| 258 |
fr.x[index[i]][ZZ] < MINBIN[ZZ] || fr.x[index[i]][ZZ] > MAXBIN[ZZ]) |
|
| 256 |
x = static_cast<int>(std::floor((fr.x[index[i]][XX]-MINBIN[XX])/rBINWIDTH)); |
|
| 257 |
y = static_cast<int>(std::floor((fr.x[index[i]][YY]-MINBIN[YY])/rBINWIDTH)); |
|
| 258 |
z = static_cast<int>(std::floor((fr.x[index[i]][ZZ]-MINBIN[ZZ])/rBINWIDTH)); |
|
| 259 |
if (x < 0 || x >= nbin[XX] || |
|
| 260 |
y < 0 || y >= nbin[YY] || |
|
| 261 |
z < 0 || z >= nbin[ZZ]) |
|
| 259 | 262 |
{
|
| 260 | 263 |
printf("There was an item outside of the allocated memory. Increase the value given with the -nab option.\n");
|
| 261 | 264 |
printf("Memory was allocated for [%f,%f,%f]\tto\t[%f,%f,%f]\n", MINBIN[XX], MINBIN[YY], MINBIN[ZZ], MAXBIN[XX], MAXBIN[YY], MAXBIN[ZZ]);
|
| 262 | 265 |
printf("Memory was required for [%f,%f,%f]\n", fr.x[index[i]][XX], fr.x[index[i]][YY], fr.x[index[i]][ZZ]);
|
| 263 | 266 |
exit(1); |
| 264 | 267 |
} |
| 265 |
x = static_cast<int>(std::floor((fr.x[index[i]][XX]-MINBIN[XX])/rBINWIDTH)); |
|
| 266 |
y = static_cast<int>(std::floor((fr.x[index[i]][YY]-MINBIN[YY])/rBINWIDTH)); |
|
| 267 |
z = static_cast<int>(std::floor((fr.x[index[i]][ZZ]-MINBIN[ZZ])/rBINWIDTH)); |
|
| 268 | ||
| 268 | 269 |
++bin[x][y][z]; |
| 269 | 270 |
if (x < minx) |
| 270 | 271 |
{
|
| 271 |
- |
|