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root/group/trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 3007 by gezelter, Tue Sep 19 21:14:11 2006 UTC vs.
Revision 3022 by gezelter, Tue Sep 26 01:30:32 2006 UTC

# Line 163 | Line 163 | int main(int argc, char* argv[]){
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;
# Line 175 | Line 176 | int main(int argc, char* argv[]){
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");
# Line 197 | Line 203 | int main(int argc, char* argv[]){
203    } else if (args_info.rp2_given){
204      analyser = new RippleOP(info, dumpFileName, sele1, sele2);
205    } else if (args_info.bo_given){
206 <    if (args_info.rcut_given && args_info.LegendreL_given) {
206 >    if (args_info.rcut_given) {
207        analyser = new BondOrderParameter(info, dumpFileName, sele1,
208                                          args_info.rcut_arg,
209 <                                        args_info.LegendreL_arg);
209 >                                        args_info.nbins_arg);
210      } else {
211        sprintf( painCave.errMsg,
212 <               "Both the cutoff radius (rcut) and LegendreL must be specified when calculating Bond Order Parameters");
212 >               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
213        painCave.severity = OOPSE_ERROR;
214        painCave.isFatal = 1;
215        simError();
# Line 217 | Line 223 | int main(int argc, char* argv[]){
223        analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
224      }
225    }else if (args_info.density_given) {
226 <    analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
226 >    analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen,
227 >                              args_info.nbins_arg);  
228    } else if (args_info.slab_density_given) {
229      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
230 <    analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
230 >    analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nbins_arg);
231   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
232    }else if (args_info.hxy_given) {
233 <    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
233 >    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg,
234 >                       args_info.nbins_y_arg, args_info.nbins_arg);
235   #endif
236    }
237    

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