64 |
|
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
65 |
|
#include "applications/staticProps/Hxy.hpp" |
66 |
|
#endif |
67 |
+ |
#include "applications/staticProps/RhoR.hpp" |
68 |
|
|
69 |
|
using namespace oopse; |
70 |
|
|
204 |
|
} else if (args_info.rp2_given){ |
205 |
|
analyser = new RippleOP(info, dumpFileName, sele1, sele2); |
206 |
|
} else if (args_info.bo_given){ |
207 |
< |
if (args_info.rcut_given && args_info.LegendreL_given) { |
207 |
> |
if (args_info.rcut_given) { |
208 |
|
analyser = new BondOrderParameter(info, dumpFileName, sele1, |
209 |
|
args_info.rcut_arg, |
209 |
– |
args_info.LegendreL_arg, |
210 |
|
args_info.nbins_arg); |
211 |
|
} else { |
212 |
|
sprintf( painCave.errMsg, |
213 |
< |
"Both the cutoff radius (rcut) and LegendreL must be specified when calculating Bond Order Parameters"); |
213 |
> |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
214 |
|
painCave.severity = OOPSE_ERROR; |
215 |
|
painCave.isFatal = 1; |
216 |
|
simError(); |
234 |
|
analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, |
235 |
|
args_info.nbins_y_arg, args_info.nbins_arg); |
236 |
|
#endif |
237 |
+ |
}else if (args_info.rho_r_given) { |
238 |
+ |
if (args_info.radius_given){ |
239 |
+ |
analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg); |
240 |
+ |
}else{ |
241 |
+ |
sprintf( painCave.errMsg, |
242 |
+ |
"A particle radius (radius) must be specified when calculating Rho(r)"); |
243 |
+ |
painCave.severity = OOPSE_ERROR; |
244 |
+ |
painCave.isFatal = 1; |
245 |
+ |
simError(); |
246 |
+ |
} |
247 |
|
} |
248 |
|
|
249 |
|
if (args_info.output_given) { |