| 245 |
|
simError(); |
| 246 |
|
} |
| 247 |
|
} else if (args_info.multipole_given){ |
| 248 |
< |
if (args_info.rcut_given) { |
| 249 |
< |
analyser = new MultipoleSum(info, dumpFileName, sele1, |
| 250 |
< |
args_info.rcut_arg); |
| 251 |
< |
} else { |
| 252 |
< |
sprintf( painCave.errMsg, |
| 253 |
< |
"A cutoff radius (rcut) must be specified when calculating Multipole Sums"); |
| 254 |
< |
painCave.severity = OPENMD_ERROR; |
| 255 |
< |
painCave.isFatal = 1; |
| 256 |
< |
simError(); |
| 257 |
< |
} |
| 258 |
< |
|
| 248 |
> |
analyser = new MultipoleSum(info, dumpFileName, sele1, |
| 249 |
> |
maxLen, args_info.nbins_arg); |
| 250 |
|
} else if (args_info.tet_param_given) { |
| 251 |
|
if (args_info.rcut_given) { |
| 252 |
|
analyser = new TetrahedralityParam(info, dumpFileName, sele1, |
