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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 354 by tim, Wed Feb 16 20:30:50 2005 UTC vs.
Revision 1091 by chuckv, Fri Nov 10 18:45:29 2006 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# 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/GofRAngle.hpp"
56   #include "applications/staticProps/GofAngle2.hpp"
57   #include "applications/staticProps/GofXyz.hpp"
58 + #include "applications/staticProps/P2OrderParameter.hpp"
59 + #include "applications/staticProps/BondOrderParameter.hpp"
60 + #include "applications/staticProps/RippleOP.hpp"
61 + #include "applications/staticProps/SCDOrderParameter.hpp"
62 + #include "applications/staticProps/DensityPlot.hpp"
63 + #include "applications/staticProps/RhoZ.hpp"
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  
71   int main(int argc, char* argv[]){
72    
73 <    //register force fields
74 <    registerForceFields();
73 >  //register force fields
74 >  registerForceFields();
75  
76 <    gengetopt_args_info args_info;
76 >  gengetopt_args_info args_info;
77  
78 <    //parse the command line option
79 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
80 <        exit(1) ;
78 >  //parse the command line option
79 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
80 >    exit(1) ;
81 >  }
82 >
83 >  //get the dumpfile name
84 >  std::string dumpFileName = args_info.input_arg;
85 >  std::string sele1;
86 >  std::string sele2;
87 >  bool userSpecifiedSelect1;
88 >  bool userSpecifiedSelect2;
89 >
90 >  // check the first selection argument, or set it to the environment
91 >  // variable, or failing that, set it to "select all"
92 >
93 >  if (args_info.sele1_given) {
94 >    sele1 = args_info.sele1_arg;
95 >  } else {
96 >    char*  sele1Env= getenv("OOPSE_SELE1");
97 >    if (sele1Env) {
98 >      sele1 = sele1Env;
99 >    } else {
100 >      sele1 = "select all";
101      }
102 +  }
103  
104 +  // check the second selection argument, or set it to the environment
105 +  // variable, or failing that, set it to "select all"
106 +  
107 +  if (args_info.sele2_given) {
108 +    sele2 = args_info.sele2_arg;
109 +  } else {
110 +    char* sele2Env = getenv("OOPSE_SELE2");
111 +    if (sele2Env) {
112 +      sele2 = sele2Env;            
113 +    } else {
114 +      sele2 = "select all";
115 +    }
116 +  }
117  
73 –    //get the dumpfile name and meta-data file name
74 –    std::string dumpFileName = args_info.input_arg;
118  
119 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
119 >  // Problems if sele1 wasn't specified, but
120 > // if (!args_info.scd_given) {
121 > //       sprintf( painCave.errMsg,
122 > //                "neither --sele1 option nor $OOPSE_SELE1 is set");
123 > //       painCave.severity = OOPSE_ERROR;
124 > //       painCave.isFatal = 1;
125 > //       simError();
126 > //     }
127 > //   }
128  
129 <    
79 <    std::string sele1;
80 <    std::string sele2;
129 >  // Problems if sele1 wasn't specified
130  
131 <    if (args_info.sele1_given) {
132 <        sele1 = args_info.sele1_arg;
133 <    }else {
134 <        char*  sele1Env= getenv("OOPSE_SELE1");
135 <        if (sele1Env) {
136 <            sele1 = sele1Env;
137 <        }else {
138 <            sprintf( painCave.errMsg,
139 <               "neither --sele1 option nor $OOPSE_SELE1 is set");
140 <            painCave.severity = OOPSE_ERROR;
141 <            painCave.isFatal = 1;
142 <            simError();
143 <        }
144 <    }
131 > //     if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
132 > //       sprintf( painCave.errMsg,
133 > //                "neither --sele2 option nor $OOPSE_SELE2 is set");
134 > //       painCave.severity = OOPSE_ERROR;
135 > //       painCave.isFatal = 1;
136 > //       simError();        
137 > //     }
138 > //   }
139 >
140 >  bool batchMode;
141 >  if (args_info.scd_given){
142 >    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
143 >      batchMode = false;
144 >    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
145 >      if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
146 >        sprintf( painCave.errMsg,
147 >                 "below conditions are not satisfied:\n"
148 >                 "0 <= begin && 0<= end && begin <= end-2\n");
149 >        painCave.severity = OOPSE_ERROR;
150 >        painCave.isFatal = 1;
151 >        simError();                    
152 >      }
153 >      batchMode = true;        
154 >    } else{
155 >      sprintf( painCave.errMsg,
156 >               "either --sele1, --sele2, --sele3 are specified,"
157 >               " or --molname, --begin, --end are specified\n");
158 >      painCave.severity = OOPSE_ERROR;
159 >      painCave.isFatal = 1;
160 >      simError();        
161      
97 –    if (args_info.sele2_given) {
98 –        sele2 = args_info.sele2_arg;
99 –    }else {
100 –        char* sele2Env = getenv("OOPSE_SELE2");
101 –        if (sele2Env) {
102 –            sele2 = sele2Env;            
103 –        } else {
104 –            sprintf( painCave.errMsg,
105 –               "neither --sele2 option nor $OOPSE_SELE2 is set");
106 –            painCave.severity = OOPSE_ERROR;
107 –            painCave.isFatal = 1;
108 –            simError();        
109 –        }
162      }
163 +  }
164  
165 <    //parse md file and set up the system
166 <    SimCreator creator;
167 <    SimInfo* info = creator.createSim(mdFileName);
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 <    double maxLen;
171 <    if (args_info.length_given) {
172 <        maxLen = args_info.length_arg;
173 <    } else {
174 <        Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
175 <        maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
176 <    }    
170 >  RealType maxLen;
171 >  if (args_info.length_given) {
172 >    maxLen = args_info.length_arg;
173 >  } else {
174 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
175 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
176 >  }    
177  
178 <    RadialDistrFunc* rdf;
179 <    if (args_info.gofr_given){
180 <        rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
181 <    } else if (args_info.r_theta_given) {
182 <        rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
183 <    } else if (args_info.r_omega_given) {
184 <        rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
185 <    } else if (args_info.theta_omega_given) {
186 <        rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
187 <    } else if (args_info.xyz_given) {
188 <        rdf= new GofXyz(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
178 >  StaticAnalyser* analyser;
179 >  if (args_info.gofr_given){
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,
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,
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,
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,
194 >                           maxLen, args_info.nbins_arg);        
195 >    } else {
196 >      sprintf( painCave.errMsg,
197 >               "--refsele must set when --gxyz is used");
198 >      painCave.severity = OOPSE_ERROR;
199 >      painCave.isFatal = 1;
200 >      simError();  
201      }
202 <    
203 <    if (args_info.output_given) {
204 <        rdf->setOutputName(args_info.output_arg);
202 >  } else if (args_info.p2_given) {
203 >    analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
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) {
208 >      analyser = new BondOrderParameter(info, dumpFileName, sele1,
209 >                                        args_info.rcut_arg,
210 >                                        args_info.nbins_arg);
211 >    } else {
212 >      sprintf( painCave.errMsg,
213 >               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
214 >      painCave.severity = OOPSE_ERROR;
215 >      painCave.isFatal = 1;
216 >      simError();
217      }
218 <    if (args_info.step_given) {
219 <        rdf->setStep(args_info.step_arg);
218 >  } else if (args_info.scd_given) {
219 >    if (batchMode) {
220 >      analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
221 >                                        args_info.begin_arg, args_info.end_arg);
222 >    } else{
223 >      std::string sele3 = args_info.sele3_arg;
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,
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.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,
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) {
250 +    analyser->setOutputName(args_info.output_arg);
251 +  }
252 +  if (args_info.step_given) {
253 +    analyser->setStep(args_info.step_arg);
254 +  }
255  
256 <    rdf->process();
256 >  analyser->process();
257  
258 <    delete rdf;    
259 <    delete info;
258 >  delete analyser;    
259 >  delete info;
260  
261 <    return 0;  
261 >  return 0;  
262   }
263  

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