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root/OpenMD/trunk/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 1041 by gezelter, Wed Sep 20 20:13:40 2006 UTC vs.
Revision 1180 by chuckv, Mon Sep 17 20:05:51 2007 UTC

# Line 57 | Line 57
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  
# Line 163 | Line 167 | int main(int argc, char* argv[]){
167  
168    //parse md file and set up the system
169    SimCreator creator;
170 +  std::cout << "dumpFile = " << dumpFileName << "\n";
171    SimInfo* info = creator.createSim(dumpFileName);
172  
173    RealType maxLen;
# Line 202 | Line 207 | int main(int argc, char* argv[]){
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,
208 –                                        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();
# Line 233 | Line 259 | int main(int argc, char* argv[]){
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) {

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