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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 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1213 by xsun, Wed Jan 23 21:21:50 2008 UTC

# Line 50 | Line 50
50   #include "utils/simError.h"
51  
52   #include "applications/staticProps/StaticPropsCmd.h"
53 + #include "applications/staticProps/StaticAnalyser.hpp"
54   #include "applications/staticProps/GofR.hpp"
55 + #include "applications/staticProps/GofZ.hpp"
56   #include "applications/staticProps/GofRAngle.hpp"
57   #include "applications/staticProps/GofAngle2.hpp"
58   #include "applications/staticProps/GofXyz.hpp"
59 + #include "applications/staticProps/P2OrderParameter.hpp"
60 + #include "applications/staticProps/BondOrderParameter.hpp"
61 + #include "applications/staticProps/BOPofR.hpp"
62 + #include "applications/staticProps/RippleOP.hpp"
63 + #include "applications/staticProps/SCDOrderParameter.hpp"
64 + #include "applications/staticProps/DensityPlot.hpp"
65 + #include "applications/staticProps/RhoZ.hpp"
66 + #include "applications/staticProps/BondAngleDistribution.hpp"
67 + #include "applications/staticProps/NanoVolume.hpp"
68 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
69 + #include "applications/staticProps/Hxy.hpp"
70 + #endif
71 + #include "applications/staticProps/RhoR.hpp"
72  
73   using namespace oopse;
74  
# Line 69 | Line 84 | int main(int argc, char* argv[]){
84      exit(1) ;
85    }
86  
87 <
73 <  //get the dumpfile name and meta-data file name
87 >  //get the dumpfile name
88    std::string dumpFileName = args_info.input_arg;
75 –
76 –  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
77 –
78 –    
89    std::string sele1;
90    std::string sele2;
91 +  bool userSpecifiedSelect1;
92 +  bool userSpecifiedSelect2;
93  
94 +  // check the first selection argument, or set it to the environment
95 +  // variable, or failing that, set it to "select all"
96 +
97    if (args_info.sele1_given) {
98      sele1 = args_info.sele1_arg;
99 <  }else {
99 >  } else {
100      char*  sele1Env= getenv("OOPSE_SELE1");
101      if (sele1Env) {
102        sele1 = sele1Env;
103 <    }else {
104 <      sprintf( painCave.errMsg,
90 <               "neither --sele1 option nor $OOPSE_SELE1 is set");
91 <      painCave.severity = OOPSE_ERROR;
92 <      painCave.isFatal = 1;
93 <      simError();
103 >    } else {
104 >      sele1 = "select all";
105      }
106    }
107 <    
107 >
108 >  // check the second selection argument, or set it to the environment
109 >  // variable, or failing that, set it to "select all"
110 >  
111    if (args_info.sele2_given) {
112      sele2 = args_info.sele2_arg;
113 <  }else {
113 >  } else {
114      char* sele2Env = getenv("OOPSE_SELE2");
115      if (sele2Env) {
116        sele2 = sele2Env;            
117 <    } else {
117 >    } else {
118 >      sele2 = "select all";
119 >    }
120 >  }
121 >
122 >
123 >  // Problems if sele1 wasn't specified, but
124 > // if (!args_info.scd_given) {
125 > //       sprintf( painCave.errMsg,
126 > //                "neither --sele1 option nor $OOPSE_SELE1 is set");
127 > //       painCave.severity = OOPSE_ERROR;
128 > //       painCave.isFatal = 1;
129 > //       simError();
130 > //     }
131 > //   }
132 >
133 >  // Problems if sele1 wasn't specified
134 >
135 > //     if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
136 > //       sprintf( painCave.errMsg,
137 > //                "neither --sele2 option nor $OOPSE_SELE2 is set");
138 > //       painCave.severity = OOPSE_ERROR;
139 > //       painCave.isFatal = 1;
140 > //       simError();        
141 > //     }
142 > //   }
143 >
144 >  bool batchMode;
145 >  if (args_info.scd_given){
146 >    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
147 >      batchMode = false;
148 >    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
149 >      if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
150 >        sprintf( painCave.errMsg,
151 >                 "below conditions are not satisfied:\n"
152 >                 "0 <= begin && 0<= end && begin <= end-2\n");
153 >        painCave.severity = OOPSE_ERROR;
154 >        painCave.isFatal = 1;
155 >        simError();                    
156 >      }
157 >      batchMode = true;        
158 >    } else{
159        sprintf( painCave.errMsg,
160 <               "neither --sele2 option nor $OOPSE_SELE2 is set");
160 >               "either --sele1, --sele2, --sele3 are specified,"
161 >               " or --molname, --begin, --end are specified\n");
162        painCave.severity = OOPSE_ERROR;
163        painCave.isFatal = 1;
164        simError();        
165 +    
166      }
167    }
168  
169    //parse md file and set up the system
170    SimCreator creator;
171 <  SimInfo* info = creator.createSim(mdFileName);
171 >  std::cout << "dumpFile = " << dumpFileName << "\n";
172 >  SimInfo* info = creator.createSim(dumpFileName);
173  
174 <  double maxLen;
174 >  RealType maxLen;
175    if (args_info.length_given) {
176      maxLen = args_info.length_arg;
177    } else {
# Line 121 | Line 179 | int main(int argc, char* argv[]){
179      maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
180    }    
181  
182 <  RadialDistrFunc* rdf;
182 >  StaticAnalyser* analyser;
183    if (args_info.gofr_given){
184 <    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
184 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen,
185 >                       args_info.nbins_arg);        
186 >  } else if (args_info.gofz_given) {
187 >    analyser= new GofZ(info, dumpFileName, sele1, sele2, maxLen,
188 >                       args_info.nbins_arg);        
189    } else if (args_info.r_theta_given) {
190 <    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
190 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen,
191 >                              args_info.nbins_arg, args_info.nanglebins_arg);
192    } else if (args_info.r_omega_given) {
193 <    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
193 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen,
194 >                              args_info.nbins_arg, args_info.nanglebins_arg);
195    } else if (args_info.theta_omega_given) {
196 <    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
196 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2,
197 >                              args_info.nanglebins_arg);
198    } else if (args_info.gxyz_given) {
199      if (args_info.refsele_given) {
200 <      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
200 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg,
201 >                           maxLen, args_info.nbins_arg);        
202      } else {
203        sprintf( painCave.errMsg,
204                 "--refsele must set when --gxyz is used");
# Line 140 | Line 206 | int main(int argc, char* argv[]){
206        painCave.isFatal = 1;
207        simError();  
208      }
209 +  } else if (args_info.p2_given) {
210 +    analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
211 +  } else if (args_info.rp2_given){
212 +    analyser = new RippleOP(info, dumpFileName, sele1, sele2);
213 +  } else if (args_info.bo_given){
214 +    if (args_info.rcut_given) {
215 +      analyser = new BondOrderParameter(info, dumpFileName, sele1,
216 +                                        args_info.rcut_arg,
217 +                                        args_info.nbins_arg);
218 +    } else {
219 +      sprintf( painCave.errMsg,
220 +               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
221 +      painCave.severity = OOPSE_ERROR;
222 +      painCave.isFatal = 1;
223 +      simError();
224 +    }
225 +  } else if (args_info.bor_given){
226 +    if (args_info.rcut_given) {
227 +      analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
228 +                            args_info.nbins_arg, maxLen);
229 +    } else {
230 +      sprintf( painCave.errMsg,
231 +               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
232 +      painCave.severity = OOPSE_ERROR;
233 +      painCave.isFatal = 1;
234 +      simError();
235 +    }
236 +  } else if (args_info.bad_given){
237 +    if (args_info.rcut_given) {
238 +      analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg,
239 +                            args_info.nbins_arg);
240 +    } else {
241 +      sprintf( painCave.errMsg,
242 +               "A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions");
243 +      painCave.severity = OOPSE_ERROR;
244 +      painCave.isFatal = 1;
245 +      simError();
246 +    }
247 +  } else if (args_info.scd_given) {
248 +    if (batchMode) {
249 +      analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
250 +                                        args_info.begin_arg, args_info.end_arg);
251 +    } else{
252 +      std::string sele3 = args_info.sele3_arg;
253 +      analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
254 +    }
255 +  }else if (args_info.density_given) {
256 +    analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen,
257 +                              args_info.nbins_arg);  
258 +  } else if (args_info.slab_density_given) {
259 +    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
260 +    analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nbins_arg);
261 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
262 +  }else if (args_info.hxy_given) {
263 +    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg,
264 +                       args_info.nbins_y_arg, args_info.nbins_arg);
265 + #endif
266 +  }else if (args_info.rho_r_given) {
267 +    if (args_info.radius_given){
268 +      analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg);
269 +    }else{
270 +      sprintf( painCave.errMsg,
271 +               "A particle radius (radius) must be specified when calculating Rho(r)");
272 +      painCave.severity = OOPSE_ERROR;
273 +      painCave.isFatal = 1;
274 +      simError();
275 +    }
276 +        }else if (args_info.hullvol_given) {
277 +    analyser = new NanoVolume(info, dumpFileName, sele1);
278    }
279 <    
279 >  
280    if (args_info.output_given) {
281 <    rdf->setOutputName(args_info.output_arg);
281 >    analyser->setOutputName(args_info.output_arg);
282    }
283    if (args_info.step_given) {
284 <    rdf->setStep(args_info.step_arg);
284 >    analyser->setStep(args_info.step_arg);
285    }
286  
287 <  rdf->process();
287 >  analyser->process();
288  
289 <  delete rdf;    
289 >  delete analyser;    
290    delete info;
291  
292    return 0;  

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