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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 1819 by gezelter, Thu Dec 13 16:57:39 2012 UTC vs.
Revision 1846 by gezelter, Thu Jan 31 15:55:47 2013 UTC

# Line 121 | Line 121 | int main(int argc, char* argv[]){
121        //If sele2 is not specified, then the default behavior
122        //should be what is already intended for sele1
123        sele2 = sele1;
124 –      //sele2 = "select all";
124      }
125    }
126 <  
128 <  
129 <  // Problems if sele1 wasn't specified, but
130 <  // if (!args_info.scd_given) {
131 <  //       sprintf( painCave.errMsg,
132 <  //                "neither --sele1 option nor $SELECTION1 is set");
133 <  //       painCave.severity = OPENMD_ERROR;
134 <  //       painCave.isFatal = 1;
135 <  //       simError();
136 <  //     }
137 <  //   }
138 <  
139 <  // Problems if sele1 wasn't specified
140 <  
141 <  //     if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
142 <  //       sprintf( painCave.errMsg,
143 <  //                "neither --sele2 option nor $SELECTION1 is set");
144 <  //       painCave.severity = OPENMD_ERROR;
145 <  //       painCave.isFatal = 1;
146 <  //       simError();        
147 <  //     }
148 <  //   }
149 <  
126 >
127    bool batchMode;
128    if (args_info.scd_given){
129 <    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
129 >    if (args_info.sele1_given &&
130 >        args_info.sele2_given && args_info.sele3_given) {
131        batchMode = false;
132 <    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
133 <      if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
132 >    } else if (args_info.molname_given &&
133 >               args_info.begin_given && args_info.end_given) {
134 >      if (args_info.begin_arg < 0 ||
135 >          args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
136          sprintf( painCave.errMsg,
137                   "below conditions are not satisfied:\n"
138                   "0 <= begin && 0<= end && begin <= end-2\n");
# Line 167 | Line 147 | int main(int argc, char* argv[]){
147                 " or --molname, --begin, --end are specified\n");
148        painCave.severity = OPENMD_ERROR;
149        painCave.isFatal = 1;
150 <      simError();        
171 <      
150 >      simError();
151      }
152    }
153    
154    //parse md file and set up the system
155    SimCreator creator;
177 –  std::cout << "dumpFile = " << dumpFileName << "\n";
156    SimInfo* info = creator.createSim(dumpFileName);
157  
158    RealType maxLen;
# Line 211 | Line 189 | int main(int argc, char* argv[]){
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,
193 <                           maxLen, args_info.nbins_arg);        
192 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,
193 >                           args_info.refsele_arg, maxLen, args_info.nbins_arg);
194      } else {
195        sprintf( painCave.errMsg,
196                 "--refsele must set when --gxyz is used");
# Line 277 | Line 255 | int main(int argc, char* argv[]){
255      }
256    } else if (args_info.tet_param_z_given) {
257      if (args_info.rcut_given) {  
258 <      analyser = new TetrahedralityParamZ(info, dumpFileName, sele1,
259 <                                         args_info.rcut_arg,
260 <                                         args_info.nbins_arg);
258 >      analyser = new TetrahedralityParamZ(info, dumpFileName, sele1, sele2,
259 >                                          args_info.rcut_arg,
260 >                                          args_info.nbins_arg);
261      } else {
262        sprintf( painCave.errMsg,
263                 "A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters");
# Line 300 | Line 278 | int main(int argc, char* argv[]){
278      }
279    } else if (args_info.bad_given){
280      if (args_info.rcut_given) {
281 <      analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg,
281 >      analyser = new BondAngleDistribution(info, dumpFileName, sele1,
282 >                                           args_info.rcut_arg,
283                                             args_info.nbins_arg);
284      } else {
285        sprintf( painCave.errMsg,
# Line 308 | Line 287 | int main(int argc, char* argv[]){
287        painCave.severity = OPENMD_ERROR;
288        painCave.isFatal = 1;
289        simError();
290 <      }
290 >    }
291    } else if (args_info.scd_given) {
292      if (batchMode) {
293 <      analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
293 >      analyser  = new SCDOrderParameter(info, dumpFileName,
294 >                                        args_info.molname_arg,
295                                          args_info.begin_arg, args_info.end_arg);
296      } else{
297        std::string sele3 = args_info.sele3_arg;
298 <      analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
298 >      analyser  = new SCDOrderParameter(info, dumpFileName,
299 >                                        sele1, sele2, sele3);
300      }
301    }else if (args_info.density_given) {
302      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen,
# Line 348 | Line 329 | int main(int argc, char* argv[]){
329    } else if (args_info.angle_r_given) {
330      analyser = new AngleR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg);
331    }
332 <    
332 >  
333    if (args_info.output_given) {
334      analyser->setOutputName(args_info.output_arg);
335    }
336    if (args_info.step_given) {
337      analyser->setStep(args_info.step_arg);
338    }
339 <
339 >  
340    analyser->process();
341    
342    delete analyser;    
343    delete info;
344 <
344 >  
345    return 0;  
346   }
366 –

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