| 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" |
| 64 |
|
#include "applications/staticProps/RhoZ.hpp" |
| 65 |
+ |
#include "applications/staticProps/BondAngleDistribution.hpp" |
| 66 |
+ |
#include "applications/staticProps/NanoVolume.hpp" |
| 67 |
|
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
| 68 |
|
#include "applications/staticProps/Hxy.hpp" |
| 69 |
|
#endif |
| 70 |
+ |
#include "applications/staticProps/RhoR.hpp" |
| 71 |
|
|
| 72 |
|
using namespace oopse; |
| 73 |
|
|
| 207 |
|
} else if (args_info.rp2_given){ |
| 208 |
|
analyser = new RippleOP(info, dumpFileName, sele1, sele2); |
| 209 |
|
} else if (args_info.bo_given){ |
| 210 |
< |
if (args_info.rcut_given && args_info.LegendreL_given) { |
| 210 |
> |
if (args_info.rcut_given) { |
| 211 |
|
analyser = new BondOrderParameter(info, dumpFileName, sele1, |
| 212 |
|
args_info.rcut_arg, |
| 209 |
– |
args_info.LegendreL_arg, |
| 213 |
|
args_info.nbins_arg); |
| 214 |
|
} else { |
| 215 |
|
sprintf( painCave.errMsg, |
| 216 |
< |
"Both the cutoff radius (rcut) and LegendreL must be specified when calculating Bond Order Parameters"); |
| 216 |
> |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
| 217 |
|
painCave.severity = OOPSE_ERROR; |
| 218 |
|
painCave.isFatal = 1; |
| 219 |
|
simError(); |
| 220 |
|
} |
| 221 |
+ |
} else if (args_info.bor_given){ |
| 222 |
+ |
if (args_info.rcut_given) { |
| 223 |
+ |
analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, |
| 224 |
+ |
args_info.nbins_arg, maxLen); |
| 225 |
+ |
} else { |
| 226 |
+ |
sprintf( painCave.errMsg, |
| 227 |
+ |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
| 228 |
+ |
painCave.severity = OOPSE_ERROR; |
| 229 |
+ |
painCave.isFatal = 1; |
| 230 |
+ |
simError(); |
| 231 |
+ |
} |
| 232 |
+ |
} else if (args_info.bad_given){ |
| 233 |
+ |
if (args_info.rcut_given) { |
| 234 |
+ |
analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg, |
| 235 |
+ |
args_info.nbins_arg); |
| 236 |
+ |
} else { |
| 237 |
+ |
sprintf( painCave.errMsg, |
| 238 |
+ |
"A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions"); |
| 239 |
+ |
painCave.severity = OOPSE_ERROR; |
| 240 |
+ |
painCave.isFatal = 1; |
| 241 |
+ |
simError(); |
| 242 |
+ |
} |
| 243 |
|
} else if (args_info.scd_given) { |
| 244 |
|
if (batchMode) { |
| 245 |
|
analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, |
| 259 |
|
analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, |
| 260 |
|
args_info.nbins_y_arg, args_info.nbins_arg); |
| 261 |
|
#endif |
| 262 |
+ |
}else if (args_info.rho_r_given) { |
| 263 |
+ |
if (args_info.radius_given){ |
| 264 |
+ |
analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg); |
| 265 |
+ |
}else{ |
| 266 |
+ |
sprintf( painCave.errMsg, |
| 267 |
+ |
"A particle radius (radius) must be specified when calculating Rho(r)"); |
| 268 |
+ |
painCave.severity = OOPSE_ERROR; |
| 269 |
+ |
painCave.isFatal = 1; |
| 270 |
+ |
simError(); |
| 271 |
+ |
} |
| 272 |
+ |
}else if (args_info.hullvol_given) { |
| 273 |
+ |
analyser = new NanoVolume(info, dumpFileName, sele1); |
| 274 |
|
} |
| 275 |
|
|
| 276 |
|
if (args_info.output_given) { |
