| 78 |
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#include "applications/staticProps/TetrahedralityParam.hpp" |
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#include "applications/staticProps/TetrahedralityParamZ.hpp" |
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#include "applications/staticProps/RNEMDStats.hpp" |
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+ |
#include "applications/staticProps/NitrileFrequencyMap.hpp" |
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|
| 83 |
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using namespace OpenMD; |
| 84 |
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|
| 268 |
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painCave.isFatal = 1; |
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simError(); |
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} |
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< |
} else if (args_info.bor_given){ |
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> |
} else if (args_info.ior_given){ |
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if (args_info.rcut_given) { |
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< |
analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, |
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> |
analyser = new IcosahedralOfR(info, dumpFileName, sele1, |
| 274 |
> |
args_info.rcut_arg, |
| 275 |
> |
args_info.nbins_arg, maxLen); |
| 276 |
> |
} else { |
| 277 |
> |
sprintf( painCave.errMsg, |
| 278 |
> |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
| 279 |
> |
painCave.severity = OPENMD_ERROR; |
| 280 |
> |
painCave.isFatal = 1; |
| 281 |
> |
simError(); |
| 282 |
> |
} |
| 283 |
> |
} else if (args_info.for_given){ |
| 284 |
> |
if (args_info.rcut_given) { |
| 285 |
> |
analyser = new FCCOfR(info, dumpFileName, sele1, args_info.rcut_arg, |
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args_info.nbins_arg, maxLen); |
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} else { |
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sprintf( painCave.errMsg, |
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analyser = new RNEMDZ(info, dumpFileName, sele1, args_info.nbins_arg); |
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} else if (args_info.rnemdr_given) { |
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analyser = new RNEMDR(info, dumpFileName, sele1, args_info.nbins_arg); |
| 327 |
+ |
} else if (args_info.rnemdrt_given) { |
| 328 |
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analyser = new RNEMDRTheta(info, dumpFileName, sele1, |
| 329 |
+ |
args_info.nbins_arg, args_info.nanglebins_arg); |
| 330 |
+ |
} else if (args_info.nitrile_given) { |
| 331 |
+ |
analyser = new NitrileFrequencyMap(info, dumpFileName, sele1, |
| 332 |
+ |
args_info.nbins_arg); |
| 333 |
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} else if (args_info.p_angle_given) { |
| 334 |
< |
analyser = new pAngle(info, dumpFileName, sele1, args_info.nbins_arg); |
| 334 |
> |
if (args_info.sele1_given) { |
| 335 |
> |
if (args_info.sele2_given) |
| 336 |
> |
analyser = new pAngle(info, dumpFileName, sele1, sele2, |
| 337 |
> |
args_info.nbins_arg); |
| 338 |
> |
else |
| 339 |
> |
if (args_info.seleoffset_given) { |
| 340 |
> |
if (args_info.seleoffset2_given) { |
| 341 |
> |
analyser = new pAngle(info, dumpFileName, sele1, |
| 342 |
> |
args_info.seleoffset_arg, |
| 343 |
> |
args_info.seleoffset2_arg, |
| 344 |
> |
args_info.nbins_arg); |
| 345 |
> |
} else { |
| 346 |
> |
analyser = new pAngle(info, dumpFileName, sele1, |
| 347 |
> |
args_info.seleoffset_arg, |
| 348 |
> |
args_info.nbins_arg); |
| 349 |
> |
} |
| 350 |
> |
} else |
| 351 |
> |
analyser = new pAngle(info, dumpFileName, sele1, |
| 352 |
> |
args_info.nbins_arg); |
| 353 |
> |
} else { |
| 354 |
> |
sprintf( painCave.errMsg, |
| 355 |
> |
"At least one selection script (--sele1) must be specified when " |
| 356 |
> |
"calculating P(angle) distributions"); |
| 357 |
> |
painCave.severity = OPENMD_ERROR; |
| 358 |
> |
painCave.isFatal = 1; |
| 359 |
> |
simError(); |
| 360 |
> |
} |
| 361 |
|
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
| 362 |
|
}else if (args_info.hxy_given) { |
| 363 |
|
analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, |
