35 |
|
* |
36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
42 |
|
|
43 |
|
#include <iostream> |
44 |
|
#include <fstream> |
45 |
|
#include <string> |
46 |
|
|
46 |
– |
#include "brains/Register.hpp" |
47 |
|
#include "brains/SimCreator.hpp" |
48 |
|
#include "brains/SimInfo.hpp" |
49 |
|
#include "io/DumpReader.hpp" |
53 |
|
#include "applications/staticProps/StaticAnalyser.hpp" |
54 |
|
#include "applications/staticProps/GofR.hpp" |
55 |
|
#include "applications/staticProps/GofZ.hpp" |
56 |
+ |
#include "applications/staticProps/GofRZ.hpp" |
57 |
|
#include "applications/staticProps/GofRAngle.hpp" |
58 |
|
#include "applications/staticProps/GofAngle2.hpp" |
59 |
|
#include "applications/staticProps/GofXyz.hpp" |
60 |
+ |
#include "applications/staticProps/TwoDGofR.hpp" |
61 |
|
#include "applications/staticProps/P2OrderParameter.hpp" |
62 |
|
#include "applications/staticProps/BondOrderParameter.hpp" |
63 |
|
#include "applications/staticProps/BOPofR.hpp" |
64 |
|
#include "applications/staticProps/RippleOP.hpp" |
65 |
|
#include "applications/staticProps/SCDOrderParameter.hpp" |
66 |
|
#include "applications/staticProps/DensityPlot.hpp" |
67 |
+ |
#include "applications/staticProps/ObjectCount.hpp" |
68 |
|
#include "applications/staticProps/RhoZ.hpp" |
69 |
+ |
#include "applications/staticProps/pAngle.hpp" |
70 |
|
#include "applications/staticProps/BondAngleDistribution.hpp" |
71 |
|
#include "applications/staticProps/NanoVolume.hpp" |
72 |
+ |
#include "applications/staticProps/NanoLength.hpp" |
73 |
|
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
74 |
|
#include "applications/staticProps/Hxy.hpp" |
75 |
|
#endif |
76 |
|
#include "applications/staticProps/RhoR.hpp" |
77 |
+ |
#include "applications/staticProps/AngleR.hpp" |
78 |
+ |
#include "applications/staticProps/TetrahedralityParam.hpp" |
79 |
+ |
#include "applications/staticProps/TetrahedralityParamZ.hpp" |
80 |
+ |
#include "applications/staticProps/TetrahedralityParamXYZ.hpp" |
81 |
+ |
#include "applications/staticProps/RNEMDStats.hpp" |
82 |
+ |
#include "applications/staticProps/NitrileFrequencyMap.hpp" |
83 |
+ |
#include "applications/staticProps/MultipoleSum.hpp" |
84 |
|
|
85 |
|
using namespace OpenMD; |
86 |
|
|
87 |
|
int main(int argc, char* argv[]){ |
88 |
|
|
89 |
< |
//register force fields |
78 |
< |
registerForceFields(); |
79 |
< |
|
89 |
> |
|
90 |
|
gengetopt_args_info args_info; |
91 |
< |
|
91 |
> |
|
92 |
|
//parse the command line option |
93 |
|
if (cmdline_parser (argc, argv, &args_info) != 0) { |
94 |
|
exit(1) ; |
95 |
|
} |
96 |
< |
|
96 |
> |
|
97 |
|
//get the dumpfile name |
98 |
|
std::string dumpFileName = args_info.input_arg; |
99 |
|
std::string sele1; |
100 |
|
std::string sele2; |
101 |
< |
bool userSpecifiedSelect1; |
92 |
< |
bool userSpecifiedSelect2; |
93 |
< |
|
101 |
> |
|
102 |
|
// check the first selection argument, or set it to the environment |
103 |
|
// variable, or failing that, set it to "select all" |
104 |
< |
|
104 |
> |
|
105 |
|
if (args_info.sele1_given) { |
106 |
|
sele1 = args_info.sele1_arg; |
107 |
|
} else { |
112 |
|
sele1 = "select all"; |
113 |
|
} |
114 |
|
} |
115 |
< |
|
115 |
> |
|
116 |
|
// check the second selection argument, or set it to the environment |
117 |
< |
// variable, or failing that, set it to "select all" |
117 |
> |
// variable, or failing that, set it to the first selection |
118 |
|
|
119 |
|
if (args_info.sele2_given) { |
120 |
|
sele2 = args_info.sele2_arg; |
121 |
|
} else { |
122 |
< |
char* sele2Env = getenv("SELECTION1"); |
122 |
> |
char* sele2Env = getenv("SELECTION2"); |
123 |
|
if (sele2Env) { |
124 |
|
sele2 = sele2Env; |
125 |
|
} else { |
126 |
< |
sele2 = "select all"; |
126 |
> |
//If sele2 is not specified, then the default behavior |
127 |
> |
//should be what is already intended for sele1 |
128 |
> |
sele2 = sele1; |
129 |
|
} |
130 |
|
} |
131 |
|
|
122 |
– |
|
123 |
– |
// Problems if sele1 wasn't specified, but |
124 |
– |
// if (!args_info.scd_given) { |
125 |
– |
// sprintf( painCave.errMsg, |
126 |
– |
// "neither --sele1 option nor $SELECTION1 is set"); |
127 |
– |
// painCave.severity = OPENMD_ERROR; |
128 |
– |
// painCave.isFatal = 1; |
129 |
– |
// simError(); |
130 |
– |
// } |
131 |
– |
// } |
132 |
– |
|
133 |
– |
// Problems if sele1 wasn't specified |
134 |
– |
|
135 |
– |
// if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given) { |
136 |
– |
// sprintf( painCave.errMsg, |
137 |
– |
// "neither --sele2 option nor $SELECTION1 is set"); |
138 |
– |
// painCave.severity = OPENMD_ERROR; |
139 |
– |
// painCave.isFatal = 1; |
140 |
– |
// simError(); |
141 |
– |
// } |
142 |
– |
// } |
143 |
– |
|
132 |
|
bool batchMode; |
133 |
|
if (args_info.scd_given){ |
134 |
< |
if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) { |
134 |
> |
if (args_info.sele1_given && |
135 |
> |
args_info.sele2_given && args_info.sele3_given) { |
136 |
|
batchMode = false; |
137 |
< |
} else if (args_info.molname_given && args_info.begin_given && args_info.end_given) { |
138 |
< |
if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) { |
137 |
> |
} else if (args_info.molname_given && |
138 |
> |
args_info.begin_given && args_info.end_given) { |
139 |
> |
if (args_info.begin_arg < 0 || |
140 |
> |
args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) { |
141 |
|
sprintf( painCave.errMsg, |
142 |
|
"below conditions are not satisfied:\n" |
143 |
|
"0 <= begin && 0<= end && begin <= end-2\n"); |
152 |
|
" or --molname, --begin, --end are specified\n"); |
153 |
|
painCave.severity = OPENMD_ERROR; |
154 |
|
painCave.isFatal = 1; |
155 |
< |
simError(); |
165 |
< |
|
155 |
> |
simError(); |
156 |
|
} |
157 |
|
} |
158 |
< |
|
158 |
> |
|
159 |
|
//parse md file and set up the system |
160 |
|
SimCreator creator; |
171 |
– |
std::cout << "dumpFile = " << dumpFileName << "\n"; |
161 |
|
SimInfo* info = creator.createSim(dumpFileName); |
162 |
|
|
163 |
|
RealType maxLen; |
164 |
+ |
RealType zmaxLen; |
165 |
|
if (args_info.length_given) { |
166 |
|
maxLen = args_info.length_arg; |
167 |
+ |
if (args_info.zlength_given){ |
168 |
+ |
zmaxLen = args_info.zlength_arg; |
169 |
+ |
} |
170 |
|
} else { |
171 |
|
Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
172 |
< |
maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0; |
172 |
> |
maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0; |
173 |
> |
zmaxLen = hmat(2,2); |
174 |
|
} |
175 |
< |
|
175 |
> |
|
176 |
|
StaticAnalyser* analyser; |
177 |
|
if (args_info.gofr_given){ |
178 |
|
analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, |
179 |
< |
args_info.nbins_arg); |
179 |
> |
args_info.nbins_arg); |
180 |
|
} else if (args_info.gofz_given) { |
181 |
|
analyser= new GofZ(info, dumpFileName, sele1, sele2, maxLen, |
182 |
< |
args_info.nbins_arg); |
182 |
> |
args_info.nbins_arg); |
183 |
> |
} else if (args_info.r_z_given) { |
184 |
> |
analyser = new GofRZ(info, dumpFileName, sele1, sele2, maxLen, zmaxLen, |
185 |
> |
args_info.nbins_arg, args_info.nbins_z_arg); |
186 |
|
} else if (args_info.r_theta_given) { |
187 |
|
analyser = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, |
188 |
< |
args_info.nbins_arg, args_info.nanglebins_arg); |
188 |
> |
args_info.nbins_arg, args_info.nanglebins_arg); |
189 |
|
} else if (args_info.r_omega_given) { |
190 |
|
analyser = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, |
191 |
< |
args_info.nbins_arg, args_info.nanglebins_arg); |
191 |
> |
args_info.nbins_arg, args_info.nanglebins_arg); |
192 |
|
} else if (args_info.theta_omega_given) { |
193 |
|
analyser = new GofAngle2(info, dumpFileName, sele1, sele2, |
194 |
< |
args_info.nanglebins_arg); |
194 |
> |
args_info.nanglebins_arg); |
195 |
|
} else if (args_info.gxyz_given) { |
196 |
|
if (args_info.refsele_given) { |
197 |
< |
analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, |
198 |
< |
maxLen, args_info.nbins_arg); |
197 |
> |
analyser= new GofXyz(info, dumpFileName, sele1, sele2, |
198 |
> |
args_info.refsele_arg, maxLen, args_info.nbins_arg); |
199 |
|
} else { |
200 |
|
sprintf( painCave.errMsg, |
201 |
< |
"--refsele must set when --gxyz is used"); |
201 |
> |
"--refsele must set when --gxyz is used"); |
202 |
|
painCave.severity = OPENMD_ERROR; |
203 |
|
painCave.isFatal = 1; |
204 |
|
simError(); |
205 |
|
} |
206 |
+ |
} else if (args_info.twodgofr_given){ |
207 |
+ |
if (args_info.dz_given) { |
208 |
+ |
analyser= new TwoDGofR(info, dumpFileName, sele1, sele2, maxLen, |
209 |
+ |
args_info.dz_arg, args_info.nbins_arg); |
210 |
+ |
} else { |
211 |
+ |
sprintf( painCave.errMsg, |
212 |
+ |
"A slab width (dz) must be specified when calculating TwoDGofR"); |
213 |
+ |
painCave.severity = OPENMD_ERROR; |
214 |
+ |
painCave.isFatal = 1; |
215 |
+ |
simError(); |
216 |
+ |
} |
217 |
|
} else if (args_info.p2_given) { |
218 |
< |
analyser = new P2OrderParameter(info, dumpFileName, sele1, sele2); |
218 |
> |
if (args_info.sele1_given) { |
219 |
> |
if (args_info.sele2_given) |
220 |
> |
analyser = new P2OrderParameter(info, dumpFileName, sele1, sele2); |
221 |
> |
else |
222 |
> |
if (args_info.seleoffset_given) |
223 |
> |
analyser = new P2OrderParameter(info, dumpFileName, sele1, |
224 |
> |
args_info.seleoffset_arg); |
225 |
> |
else |
226 |
> |
analyser = new P2OrderParameter(info, dumpFileName, sele1); |
227 |
> |
} else { |
228 |
> |
sprintf( painCave.errMsg, |
229 |
> |
"At least one selection script (--sele1) must be specified when calculating P2 order parameters"); |
230 |
> |
painCave.severity = OPENMD_ERROR; |
231 |
> |
painCave.isFatal = 1; |
232 |
> |
simError(); |
233 |
> |
} |
234 |
|
} else if (args_info.rp2_given){ |
235 |
|
analyser = new RippleOP(info, dumpFileName, sele1, sele2); |
236 |
|
} else if (args_info.bo_given){ |
237 |
|
if (args_info.rcut_given) { |
238 |
|
analyser = new BondOrderParameter(info, dumpFileName, sele1, |
239 |
< |
args_info.rcut_arg, |
240 |
< |
args_info.nbins_arg); |
239 |
> |
args_info.rcut_arg, |
240 |
> |
args_info.nbins_arg); |
241 |
|
} else { |
242 |
|
sprintf( painCave.errMsg, |
243 |
< |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
243 |
> |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
244 |
|
painCave.severity = OPENMD_ERROR; |
245 |
|
painCave.isFatal = 1; |
246 |
|
simError(); |
247 |
|
} |
248 |
< |
} else if (args_info.bor_given){ |
248 |
> |
} else if (args_info.multipole_given){ |
249 |
> |
analyser = new MultipoleSum(info, dumpFileName, sele1, |
250 |
> |
maxLen, args_info.nbins_arg); |
251 |
> |
} else if (args_info.tet_param_given) { |
252 |
> |
if (args_info.rcut_given) { |
253 |
> |
analyser = new TetrahedralityParam(info, dumpFileName, sele1, |
254 |
> |
args_info.rcut_arg, |
255 |
> |
args_info.nbins_arg); |
256 |
> |
} else { |
257 |
> |
sprintf( painCave.errMsg, |
258 |
> |
"A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters"); |
259 |
> |
painCave.severity = OPENMD_ERROR; |
260 |
> |
painCave.isFatal = 1; |
261 |
> |
simError(); |
262 |
> |
} |
263 |
> |
} else if (args_info.tet_param_z_given) { |
264 |
> |
if (args_info.rcut_given) { |
265 |
> |
analyser = new TetrahedralityParamZ(info, dumpFileName, sele1, sele2, |
266 |
> |
args_info.rcut_arg, |
267 |
> |
args_info.nbins_arg); |
268 |
> |
} else { |
269 |
> |
sprintf( painCave.errMsg, |
270 |
> |
"A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters"); |
271 |
> |
painCave.severity = OPENMD_ERROR; |
272 |
> |
painCave.isFatal = 1; |
273 |
> |
simError(); |
274 |
> |
} |
275 |
> |
} else if (args_info.tet_param_xyz_given) { |
276 |
> |
if (!args_info.rcut_given) { |
277 |
> |
sprintf( painCave.errMsg, |
278 |
> |
"A cutoff radius (rcut) must be specified when calculating" |
279 |
> |
" Tetrahedrality Parameters"); |
280 |
> |
painCave.severity = OPENMD_ERROR; |
281 |
> |
painCave.isFatal = 1; |
282 |
> |
simError(); |
283 |
> |
} |
284 |
> |
if (!args_info.voxelSize_given) { |
285 |
> |
sprintf( painCave.errMsg, |
286 |
> |
"A voxel size must be specified when calculating" |
287 |
> |
" volume-resolved Tetrahedrality Parameters"); |
288 |
> |
painCave.severity = OPENMD_ERROR; |
289 |
> |
painCave.isFatal = 1; |
290 |
> |
simError(); |
291 |
> |
} |
292 |
> |
if (!args_info.gaussWidth_given) { |
293 |
> |
sprintf( painCave.errMsg, |
294 |
> |
"A gaussian width must be specified when calculating" |
295 |
> |
" volume-resolved Tetrahedrality Parameters"); |
296 |
> |
painCave.severity = OPENMD_ERROR; |
297 |
> |
painCave.isFatal = 1; |
298 |
> |
simError(); |
299 |
> |
} |
300 |
> |
analyser = new TetrahedralityParamXYZ(info, dumpFileName, sele1, sele2, |
301 |
> |
args_info.rcut_arg, |
302 |
> |
args_info.voxelSize_arg, |
303 |
> |
args_info.gaussWidth_arg); |
304 |
> |
} else if (args_info.ior_given){ |
305 |
|
if (args_info.rcut_given) { |
306 |
< |
analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, |
306 |
> |
analyser = new IcosahedralOfR(info, dumpFileName, sele1, |
307 |
> |
args_info.rcut_arg, |
308 |
> |
args_info.nbins_arg, maxLen); |
309 |
> |
} else { |
310 |
> |
sprintf( painCave.errMsg, |
311 |
> |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
312 |
> |
painCave.severity = OPENMD_ERROR; |
313 |
> |
painCave.isFatal = 1; |
314 |
> |
simError(); |
315 |
> |
} |
316 |
> |
} else if (args_info.for_given){ |
317 |
> |
if (args_info.rcut_given) { |
318 |
> |
analyser = new FCCOfR(info, dumpFileName, sele1, args_info.rcut_arg, |
319 |
|
args_info.nbins_arg, maxLen); |
320 |
|
} else { |
321 |
|
sprintf( painCave.errMsg, |
322 |
< |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
322 |
> |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
323 |
|
painCave.severity = OPENMD_ERROR; |
324 |
|
painCave.isFatal = 1; |
325 |
|
simError(); |
326 |
|
} |
327 |
|
} else if (args_info.bad_given){ |
328 |
|
if (args_info.rcut_given) { |
329 |
< |
analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg, |
330 |
< |
args_info.nbins_arg); |
329 |
> |
analyser = new BondAngleDistribution(info, dumpFileName, sele1, |
330 |
> |
args_info.rcut_arg, |
331 |
> |
args_info.nbins_arg); |
332 |
|
} else { |
333 |
|
sprintf( painCave.errMsg, |
334 |
< |
"A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions"); |
334 |
> |
"A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions"); |
335 |
|
painCave.severity = OPENMD_ERROR; |
336 |
|
painCave.isFatal = 1; |
337 |
|
simError(); |
338 |
|
} |
339 |
|
} else if (args_info.scd_given) { |
340 |
|
if (batchMode) { |
341 |
< |
analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, |
342 |
< |
args_info.begin_arg, args_info.end_arg); |
341 |
> |
analyser = new SCDOrderParameter(info, dumpFileName, |
342 |
> |
args_info.molname_arg, |
343 |
> |
args_info.begin_arg, args_info.end_arg); |
344 |
|
} else{ |
345 |
|
std::string sele3 = args_info.sele3_arg; |
346 |
< |
analyser = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3); |
346 |
> |
analyser = new SCDOrderParameter(info, dumpFileName, |
347 |
> |
sele1, sele2, sele3); |
348 |
|
} |
349 |
|
}else if (args_info.density_given) { |
350 |
|
analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, |
351 |
< |
args_info.nbins_arg); |
351 |
> |
args_info.nbins_arg); |
352 |
> |
} else if (args_info.count_given) { |
353 |
> |
analyser = new ObjectCount(info, dumpFileName, sele1 ); |
354 |
|
} else if (args_info.slab_density_given) { |
355 |
|
analyser = new RhoZ(info, dumpFileName, sele1, args_info.nbins_arg); |
356 |
+ |
} else if (args_info.rnemdz_given) { |
357 |
+ |
analyser = new RNEMDZ(info, dumpFileName, sele1, args_info.nbins_arg); |
358 |
+ |
} else if (args_info.rnemdr_given) { |
359 |
+ |
analyser = new RNEMDR(info, dumpFileName, sele1, args_info.nbins_arg); |
360 |
+ |
} else if (args_info.rnemdrt_given) { |
361 |
+ |
analyser = new RNEMDRTheta(info, dumpFileName, sele1, |
362 |
+ |
args_info.nbins_arg, args_info.nanglebins_arg); |
363 |
+ |
} else if (args_info.nitrile_given) { |
364 |
+ |
analyser = new NitrileFrequencyMap(info, dumpFileName, sele1, |
365 |
+ |
args_info.nbins_arg); |
366 |
+ |
} else if (args_info.p_angle_given) { |
367 |
+ |
if (args_info.sele1_given) { |
368 |
+ |
if (args_info.sele2_given) |
369 |
+ |
analyser = new pAngle(info, dumpFileName, sele1, sele2, |
370 |
+ |
args_info.nbins_arg); |
371 |
+ |
else |
372 |
+ |
if (args_info.seleoffset_given) { |
373 |
+ |
if (args_info.seleoffset2_given) { |
374 |
+ |
analyser = new pAngle(info, dumpFileName, sele1, |
375 |
+ |
args_info.seleoffset_arg, |
376 |
+ |
args_info.seleoffset2_arg, |
377 |
+ |
args_info.nbins_arg); |
378 |
+ |
} else { |
379 |
+ |
analyser = new pAngle(info, dumpFileName, sele1, |
380 |
+ |
args_info.seleoffset_arg, |
381 |
+ |
args_info.nbins_arg); |
382 |
+ |
} |
383 |
+ |
} else |
384 |
+ |
analyser = new pAngle(info, dumpFileName, sele1, |
385 |
+ |
args_info.nbins_arg); |
386 |
+ |
} else { |
387 |
+ |
sprintf( painCave.errMsg, |
388 |
+ |
"At least one selection script (--sele1) must be specified when " |
389 |
+ |
"calculating P(angle) distributions"); |
390 |
+ |
painCave.severity = OPENMD_ERROR; |
391 |
+ |
painCave.isFatal = 1; |
392 |
+ |
simError(); |
393 |
+ |
} |
394 |
|
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
395 |
|
}else if (args_info.hxy_given) { |
396 |
|
analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, |
397 |
< |
args_info.nbins_y_arg, args_info.nbins_arg); |
397 |
> |
args_info.nbins_y_arg, args_info.nbins_arg); |
398 |
|
#endif |
399 |
|
}else if (args_info.rho_r_given) { |
400 |
|
if (args_info.radius_given){ |
401 |
|
analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg); |
402 |
|
}else{ |
403 |
|
sprintf( painCave.errMsg, |
404 |
< |
"A particle radius (radius) must be specified when calculating Rho(r)"); |
404 |
> |
"A particle radius (radius) must be specified when calculating Rho(r)"); |
405 |
|
painCave.severity = OPENMD_ERROR; |
406 |
|
painCave.isFatal = 1; |
407 |
|
simError(); |
408 |
|
} |
409 |
< |
}else if (args_info.hullvol_given) { |
409 |
> |
} else if (args_info.hullvol_given) { |
410 |
|
analyser = new NanoVolume(info, dumpFileName, sele1); |
411 |
+ |
} else if (args_info.rodlength_given) { |
412 |
+ |
analyser = new NanoLength(info, dumpFileName, sele1); |
413 |
+ |
} else if (args_info.angle_r_given) { |
414 |
+ |
analyser = new AngleR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg); |
415 |
|
} |
416 |
|
|
417 |
|
if (args_info.output_given) { |
420 |
|
if (args_info.step_given) { |
421 |
|
analyser->setStep(args_info.step_arg); |
422 |
|
} |
423 |
< |
|
423 |
> |
|
424 |
|
analyser->process(); |
425 |
< |
|
425 |
> |
|
426 |
|
delete analyser; |
427 |
|
delete info; |
428 |
< |
|
428 |
> |
|
429 |
|
return 0; |
430 |
|
} |
293 |
– |
|