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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 1039 by gezelter, Tue Sep 19 21:14:11 2006 UTC vs.
Revision 1128 by chuckv, Wed Apr 11 23:27:20 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"
# Line 64 | Line 65
65   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
66   #include "applications/staticProps/Hxy.hpp"
67   #endif
68 + #include "applications/staticProps/RhoR.hpp"
69  
70   using namespace oopse;
71  
# Line 163 | Line 165 | int main(int argc, char* argv[]){
165  
166    //parse md file and set up the system
167    SimCreator creator;
168 +  std::cout << "dumpFile = " << dumpFileName << "\n";
169    SimInfo* info = creator.createSim(dumpFileName);
170  
171    RealType maxLen;
# Line 175 | Line 178 | int main(int argc, char* argv[]){
178  
179    StaticAnalyser* analyser;
180    if (args_info.gofr_given){
181 <    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
181 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen,
182 >                       args_info.nbins_arg);        
183    } else if (args_info.r_theta_given) {
184 <    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
184 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen,
185 >                              args_info.nbins_arg, args_info.nanglebins_arg);
186    } else if (args_info.r_omega_given) {
187 <    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
187 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen,
188 >                              args_info.nbins_arg, args_info.nanglebins_arg);
189    } else if (args_info.theta_omega_given) {
190 <    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
190 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2,
191 >                              args_info.nanglebins_arg);
192    } else if (args_info.gxyz_given) {
193      if (args_info.refsele_given) {
194 <      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
194 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg,
195 >                           maxLen, args_info.nbins_arg);        
196      } else {
197        sprintf( painCave.errMsg,
198                 "--refsele must set when --gxyz is used");
# Line 197 | Line 205 | int main(int argc, char* argv[]){
205    } else if (args_info.rp2_given){
206      analyser = new RippleOP(info, dumpFileName, sele1, sele2);
207    } else if (args_info.bo_given){
208 <    if (args_info.rcut_given && args_info.LegendreL_given) {
208 >    if (args_info.rcut_given) {
209        analyser = new BondOrderParameter(info, dumpFileName, sele1,
210                                          args_info.rcut_arg,
211 <                                        args_info.LegendreL_arg);
211 >                                        args_info.nbins_arg);
212      } else {
213        sprintf( painCave.errMsg,
214 <               "Both the cutoff radius (rcut) and LegendreL must be specified when calculating Bond Order Parameters");
214 >               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
215        painCave.severity = OOPSE_ERROR;
216        painCave.isFatal = 1;
217        simError();
218      }
219 +  } else if (args_info.bor_given){
220 +    if (args_info.rcut_given) {
221 +      analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
222 +                            args_info.nbins_arg, maxLen);
223 +    } else {
224 +      sprintf( painCave.errMsg,
225 +               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
226 +      painCave.severity = OOPSE_ERROR;
227 +      painCave.isFatal = 1;
228 +      simError();
229 +    }
230    } else if (args_info.scd_given) {
231      if (batchMode) {
232        analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
# Line 217 | Line 236 | int main(int argc, char* argv[]){
236        analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
237      }
238    }else if (args_info.density_given) {
239 <    analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
239 >    analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen,
240 >                              args_info.nbins_arg);  
241    } else if (args_info.slab_density_given) {
242      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
243 <    analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
243 >    analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nbins_arg);
244   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
245    }else if (args_info.hxy_given) {
246 <    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
246 >    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg,
247 >                       args_info.nbins_y_arg, args_info.nbins_arg);
248   #endif
249 +  }else if (args_info.rho_r_given) {
250 +    if (args_info.radius_given){
251 +      analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg);
252 +    }else{
253 +      sprintf( painCave.errMsg,
254 +               "A particle radius (radius) must be specified when calculating Rho(r)");
255 +      painCave.severity = OOPSE_ERROR;
256 +      painCave.isFatal = 1;
257 +      simError();
258 +    }
259    }
260    
261    if (args_info.output_given) {

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