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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 1091 by chuckv, Fri Nov 10 18:45:29 2006 UTC

# Line 64 | Line 64
64   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
65   #include "applications/staticProps/Hxy.hpp"
66   #endif
67 + #include "applications/staticProps/RhoR.hpp"
68  
69   using namespace oopse;
70  
# Line 163 | Line 164 | int main(int argc, char* argv[]){
164  
165    //parse md file and set up the system
166    SimCreator creator;
167 +  std::cout << "dumpFile = " << dumpFileName << "\n";
168    SimInfo* info = creator.createSim(dumpFileName);
169  
170    RealType maxLen;
# Line 175 | Line 177 | int main(int argc, char* argv[]){
177  
178    StaticAnalyser* analyser;
179    if (args_info.gofr_given){
180 <    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
180 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen,
181 >                       args_info.nbins_arg);        
182    } else if (args_info.r_theta_given) {
183 <    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
183 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen,
184 >                              args_info.nbins_arg, args_info.nanglebins_arg);
185    } else if (args_info.r_omega_given) {
186 <    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
186 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen,
187 >                              args_info.nbins_arg, args_info.nanglebins_arg);
188    } else if (args_info.theta_omega_given) {
189 <    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
189 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2,
190 >                              args_info.nanglebins_arg);
191    } else if (args_info.gxyz_given) {
192      if (args_info.refsele_given) {
193 <      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
193 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg,
194 >                           maxLen, args_info.nbins_arg);        
195      } else {
196        sprintf( painCave.errMsg,
197                 "--refsele must set when --gxyz is used");
# Line 197 | Line 204 | int main(int argc, char* argv[]){
204    } else if (args_info.rp2_given){
205      analyser = new RippleOP(info, dumpFileName, sele1, sele2);
206    } else if (args_info.bo_given){
207 <    if (args_info.rcut_given && args_info.LegendreL_given) {
207 >    if (args_info.rcut_given) {
208        analyser = new BondOrderParameter(info, dumpFileName, sele1,
209                                          args_info.rcut_arg,
210 <                                        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");
213 >               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
214        painCave.severity = OOPSE_ERROR;
215        painCave.isFatal = 1;
216        simError();
# Line 217 | Line 224 | int main(int argc, char* argv[]){
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 +  }else if (args_info.rho_r_given) {
238 +    if (args_info.radius_given){
239 +      analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg);
240 +    }else{
241 +      sprintf( painCave.errMsg,
242 +               "A particle radius (radius) must be specified when calculating Rho(r)");
243 +      painCave.severity = OOPSE_ERROR;
244 +      painCave.isFatal = 1;
245 +      simError();
246 +    }
247    }
248    
249    if (args_info.output_given) {

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