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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 1998 by gezelter, Fri May 30 19:48:35 2014 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 77 | Line 77
77   #include "applications/staticProps/AngleR.hpp"
78   #include "applications/staticProps/TetrahedralityParam.hpp"
79   #include "applications/staticProps/TetrahedralityParamZ.hpp"
80 + #include "applications/staticProps/RNEMDStats.hpp"
81 + #include "applications/staticProps/NitrileFrequencyMap.hpp"
82 + #include "applications/staticProps/MultipoleSum.hpp"
83 +
84   using namespace OpenMD;
85  
86   int main(int argc, char* argv[]){
# Line 109 | Line 113 | int main(int argc, char* argv[]){
113    }
114    
115    // check the second selection argument, or set it to the environment
116 <  // variable, or failing that, set it to "select all"
116 >  // variable, or failing that, set it to the first selection
117    
118    if (args_info.sele2_given) {
119      sele2 = args_info.sele2_arg;
120    } else {
121 <    char* sele2Env = getenv("SELECTION1");
121 >    char* sele2Env = getenv("SELECTION2");
122      if (sele2Env) {
123        sele2 = sele2Env;            
124      } else {
125        //If sele2 is not specified, then the default behavior
126        //should be what is already intended for sele1
127        sele2 = sele1;
124 –      //sele2 = "select all";
128      }
129    }
130 <  
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 <  
130 >
131    bool batchMode;
132    if (args_info.scd_given){
133 <    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
133 >    if (args_info.sele1_given &&
134 >        args_info.sele2_given && args_info.sele3_given) {
135        batchMode = false;
136 <    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
137 <      if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
136 >    } else if (args_info.molname_given &&
137 >               args_info.begin_given && args_info.end_given) {
138 >      if (args_info.begin_arg < 0 ||
139 >          args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
140          sprintf( painCave.errMsg,
141                   "below conditions are not satisfied:\n"
142                   "0 <= begin && 0<= end && begin <= end-2\n");
# Line 167 | Line 151 | int main(int argc, char* argv[]){
151                 " or --molname, --begin, --end are specified\n");
152        painCave.severity = OPENMD_ERROR;
153        painCave.isFatal = 1;
154 <      simError();        
171 <      
154 >      simError();
155      }
156    }
157    
158    //parse md file and set up the system
159    SimCreator creator;
177 –  std::cout << "dumpFile = " << dumpFileName << "\n";
160    SimInfo* info = creator.createSim(dumpFileName);
161  
162    RealType maxLen;
# Line 211 | Line 193 | int main(int argc, char* argv[]){
193                                args_info.nanglebins_arg);
194    } else if (args_info.gxyz_given) {
195      if (args_info.refsele_given) {
196 <      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg,
197 <                           maxLen, args_info.nbins_arg);        
196 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,
197 >                           args_info.refsele_arg, maxLen, args_info.nbins_arg);
198      } else {
199        sprintf( painCave.errMsg,
200                 "--refsele must set when --gxyz is used");
# Line 262 | Line 244 | int main(int argc, char* argv[]){
244        painCave.isFatal = 1;
245        simError();
246      }
247 +  } else if (args_info.multipole_given){
248 +    if (args_info.rcut_given) {
249 +      analyser = new MultipoleSum(info, dumpFileName, sele1,
250 +                                        args_info.rcut_arg);
251 +    } else {
252 +      sprintf( painCave.errMsg,
253 +               "A cutoff radius (rcut) must be specified when calculating Multipole Sums");
254 +      painCave.severity = OPENMD_ERROR;
255 +      painCave.isFatal = 1;
256 +      simError();
257 +    }
258      
259    } else if (args_info.tet_param_given) {
260      if (args_info.rcut_given) {  
# Line 277 | Line 270 | int main(int argc, char* argv[]){
270      }
271    } else if (args_info.tet_param_z_given) {
272      if (args_info.rcut_given) {  
273 <      analyser = new TetrahedralityParamZ(info, dumpFileName, sele1,
274 <                                         args_info.rcut_arg,
275 <                                         args_info.nbins_arg);
273 >      analyser = new TetrahedralityParamZ(info, dumpFileName, sele1, sele2,
274 >                                          args_info.rcut_arg,
275 >                                          args_info.nbins_arg);
276      } else {
277        sprintf( painCave.errMsg,
278                 "A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters");
# Line 287 | Line 280 | int main(int argc, char* argv[]){
280        painCave.isFatal = 1;
281        simError();
282      }
283 <  } else if (args_info.bor_given){
283 >  } else if (args_info.ior_given){
284      if (args_info.rcut_given) {
285 <      analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
285 >      analyser = new IcosahedralOfR(info, dumpFileName, sele1,
286 >                                    args_info.rcut_arg,
287 >                                    args_info.nbins_arg, maxLen);
288 >    } else {
289 >      sprintf( painCave.errMsg,
290 >               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
291 >      painCave.severity = OPENMD_ERROR;
292 >      painCave.isFatal = 1;
293 >      simError();
294 >    }
295 >  } else if (args_info.for_given){
296 >    if (args_info.rcut_given) {
297 >      analyser = new FCCOfR(info, dumpFileName, sele1, args_info.rcut_arg,
298                              args_info.nbins_arg, maxLen);
299      } else {
300        sprintf( painCave.errMsg,
# Line 300 | Line 305 | int main(int argc, char* argv[]){
305      }
306    } else if (args_info.bad_given){
307      if (args_info.rcut_given) {
308 <      analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg,
308 >      analyser = new BondAngleDistribution(info, dumpFileName, sele1,
309 >                                           args_info.rcut_arg,
310                                             args_info.nbins_arg);
311      } else {
312        sprintf( painCave.errMsg,
# Line 308 | Line 314 | int main(int argc, char* argv[]){
314        painCave.severity = OPENMD_ERROR;
315        painCave.isFatal = 1;
316        simError();
317 <      }
317 >    }
318    } else if (args_info.scd_given) {
319      if (batchMode) {
320 <      analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
320 >      analyser  = new SCDOrderParameter(info, dumpFileName,
321 >                                        args_info.molname_arg,
322                                          args_info.begin_arg, args_info.end_arg);
323      } else{
324        std::string sele3 = args_info.sele3_arg;
325 <      analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
325 >      analyser  = new SCDOrderParameter(info, dumpFileName,
326 >                                        sele1, sele2, sele3);
327      }
328    }else if (args_info.density_given) {
329      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen,
# Line 324 | Line 332 | int main(int argc, char* argv[]){
332      analyser = new ObjectCount(info, dumpFileName, sele1 );
333    } else if (args_info.slab_density_given) {
334      analyser = new RhoZ(info, dumpFileName, sele1, args_info.nbins_arg);
335 +  } else if (args_info.rnemdz_given) {
336 +    analyser = new RNEMDZ(info, dumpFileName, sele1, args_info.nbins_arg);
337 +  } else if (args_info.rnemdr_given) {
338 +    analyser = new RNEMDR(info, dumpFileName, sele1, args_info.nbins_arg);
339 +  } else if (args_info.rnemdrt_given) {
340 +    analyser = new RNEMDRTheta(info, dumpFileName, sele1,
341 +                               args_info.nbins_arg, args_info.nanglebins_arg);
342 +  } else if (args_info.nitrile_given) {
343 +    analyser = new NitrileFrequencyMap(info, dumpFileName, sele1,
344 +                                       args_info.nbins_arg);
345    } else if (args_info.p_angle_given) {
346 <    analyser = new pAngle(info, dumpFileName, sele1, args_info.nbins_arg);
346 >    if (args_info.sele1_given) {    
347 >      if (args_info.sele2_given)
348 >        analyser  = new pAngle(info, dumpFileName, sele1, sele2,
349 >                               args_info.nbins_arg);
350 >      else
351 >        if (args_info.seleoffset_given) {
352 >          if (args_info.seleoffset2_given) {
353 >            analyser  = new pAngle(info, dumpFileName, sele1,
354 >                                   args_info.seleoffset_arg,
355 >                                   args_info.seleoffset2_arg,
356 >                                   args_info.nbins_arg);
357 >          } else {
358 >            analyser  = new pAngle(info, dumpFileName, sele1,
359 >                                   args_info.seleoffset_arg,
360 >                                   args_info.nbins_arg);
361 >          }
362 >        } else
363 >          analyser  = new pAngle(info, dumpFileName, sele1,
364 >                                 args_info.nbins_arg);
365 >    } else {
366 >      sprintf( painCave.errMsg,
367 >               "At least one selection script (--sele1) must be specified when "
368 >               "calculating P(angle) distributions");
369 >      painCave.severity = OPENMD_ERROR;
370 >      painCave.isFatal = 1;
371 >      simError();
372 >    }
373   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
374    }else if (args_info.hxy_given) {
375      analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg,
# Line 348 | Line 392 | int main(int argc, char* argv[]){
392    } else if (args_info.angle_r_given) {
393      analyser = new AngleR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg);
394    }
395 <    
395 >  
396    if (args_info.output_given) {
397      analyser->setOutputName(args_info.output_arg);
398    }
399    if (args_info.step_given) {
400      analyser->setStep(args_info.step_arg);
401    }
402 <
402 >  
403    analyser->process();
404    
405    delete analyser;    
406    delete info;
407 <
407 >  
408    return 0;  
409   }
366 –

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