57 |
|
#include "applications/staticProps/GofXyz.hpp" |
58 |
|
#include "applications/staticProps/P2OrderParameter.hpp" |
59 |
|
#include "applications/staticProps/BondOrderParameter.hpp" |
60 |
+ |
#include "applications/staticProps/BOPofR.hpp" |
61 |
|
#include "applications/staticProps/RippleOP.hpp" |
62 |
|
#include "applications/staticProps/SCDOrderParameter.hpp" |
63 |
|
#include "applications/staticProps/DensityPlot.hpp" |
209 |
|
analyser = new BondOrderParameter(info, dumpFileName, sele1, |
210 |
|
args_info.rcut_arg, |
211 |
|
args_info.nbins_arg); |
212 |
+ |
} else { |
213 |
+ |
sprintf( painCave.errMsg, |
214 |
+ |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
215 |
+ |
painCave.severity = OOPSE_ERROR; |
216 |
+ |
painCave.isFatal = 1; |
217 |
+ |
simError(); |
218 |
+ |
} |
219 |
+ |
} else if (args_info.bor_given){ |
220 |
+ |
if (args_info.rcut_given) { |
221 |
+ |
analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, |
222 |
+ |
args_info.nbins_arg, maxLen); |
223 |
|
} else { |
224 |
|
sprintf( painCave.errMsg, |
225 |
|
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |