163 |
|
|
164 |
|
//parse md file and set up the system |
165 |
|
SimCreator creator; |
166 |
+ |
std::cout << "dumpFile = " << dumpFileName << "\n"; |
167 |
|
SimInfo* info = creator.createSim(dumpFileName); |
168 |
|
|
169 |
|
RealType maxLen; |
176 |
|
|
177 |
|
StaticAnalyser* analyser; |
178 |
|
if (args_info.gofr_given){ |
179 |
< |
analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
179 |
> |
analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, |
180 |
> |
args_info.nbins_arg); |
181 |
|
} else if (args_info.r_theta_given) { |
182 |
< |
analyser = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
182 |
> |
analyser = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, |
183 |
> |
args_info.nbins_arg, args_info.nanglebins_arg); |
184 |
|
} else if (args_info.r_omega_given) { |
185 |
< |
analyser = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
185 |
> |
analyser = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, |
186 |
> |
args_info.nbins_arg, args_info.nanglebins_arg); |
187 |
|
} else if (args_info.theta_omega_given) { |
188 |
< |
analyser = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg); |
188 |
> |
analyser = new GofAngle2(info, dumpFileName, sele1, sele2, |
189 |
> |
args_info.nanglebins_arg); |
190 |
|
} else if (args_info.gxyz_given) { |
191 |
|
if (args_info.refsele_given) { |
192 |
< |
analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg); |
192 |
> |
analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, |
193 |
> |
maxLen, args_info.nbins_arg); |
194 |
|
} else { |
195 |
|
sprintf( painCave.errMsg, |
196 |
|
"--refsele must set when --gxyz is used"); |
206 |
|
if (args_info.rcut_given && args_info.LegendreL_given) { |
207 |
|
analyser = new BondOrderParameter(info, dumpFileName, sele1, |
208 |
|
args_info.rcut_arg, |
209 |
< |
args_info.LegendreL_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"); |
224 |
|
analyser = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3); |
225 |
|
} |
226 |
|
}else if (args_info.density_given) { |
227 |
< |
analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
227 |
> |
analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, |
228 |
> |
args_info.nbins_arg); |
229 |
|
} else if (args_info.slab_density_given) { |
230 |
|
Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
231 |
< |
analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg); |
231 |
> |
analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nbins_arg); |
232 |
|
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
233 |
|
}else if (args_info.hxy_given) { |
234 |
< |
analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg); |
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 |
|
} |
238 |
|
|