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root/group/trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 2241 by tim, Fri May 27 04:41:34 2005 UTC vs.
Revision 3021 by gezelter, Mon Sep 25 22:08:33 2006 UTC

# Line 56 | Line 56
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  
68   using namespace oopse;
69  
# Line 72 | Line 79 | int main(int argc, char* argv[]){
79      exit(1) ;
80    }
81  
82 <
76 <  //get the dumpfile name and meta-data file name
82 >  //get the dumpfile name
83    std::string dumpFileName = args_info.input_arg;
78 –
79 –  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
80 –
81 –    
84    std::string sele1;
85    std::string sele2;
86 +  bool userSpecifiedSelect1;
87 +  bool userSpecifiedSelect2;
88  
89 +  // check the first selection argument, or set it to the environment
90 +  // variable, or failing that, set it to "select all"
91 +
92    if (args_info.sele1_given) {
93      sele1 = args_info.sele1_arg;
94 <  }else {
94 >  } else {
95      char*  sele1Env= getenv("OOPSE_SELE1");
96      if (sele1Env) {
97        sele1 = sele1Env;
98 <    }else {
99 <      sprintf( painCave.errMsg,
93 <               "neither --sele1 option nor $OOPSE_SELE1 is set");
94 <      painCave.severity = OOPSE_ERROR;
95 <      painCave.isFatal = 1;
96 <      simError();
98 >    } else {
99 >      sele1 = "select all";
100      }
101    }
102 <    
102 >
103 >  // check the second selection argument, or set it to the environment
104 >  // variable, or failing that, set it to "select all"
105 >  
106    if (args_info.sele2_given) {
107      sele2 = args_info.sele2_arg;
108 <  }else {
108 >  } else {
109      char* sele2Env = getenv("OOPSE_SELE2");
110      if (sele2Env) {
111        sele2 = sele2Env;            
112 <    } else {
113 <      sprintf( painCave.errMsg,
108 <               "neither --sele2 option nor $OOPSE_SELE2 is set");
109 <      painCave.severity = OOPSE_ERROR;
110 <      painCave.isFatal = 1;
111 <      simError();        
112 >    } else {
113 >      sele2 = "select all";
114      }
115    }
116  
117 +
118 +  // Problems if sele1 wasn't specified, but
119 + // if (!args_info.scd_given) {
120 + //       sprintf( painCave.errMsg,
121 + //                "neither --sele1 option nor $OOPSE_SELE1 is set");
122 + //       painCave.severity = OOPSE_ERROR;
123 + //       painCave.isFatal = 1;
124 + //       simError();
125 + //     }
126 + //   }
127 +
128 +  // Problems if sele1 wasn't specified
129 +
130 + //     if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
131 + //       sprintf( painCave.errMsg,
132 + //                "neither --sele2 option nor $OOPSE_SELE2 is set");
133 + //       painCave.severity = OOPSE_ERROR;
134 + //       painCave.isFatal = 1;
135 + //       simError();        
136 + //     }
137 + //   }
138 +
139    bool batchMode;
140    if (args_info.scd_given){
141      if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
142 <        batchMode = false;
142 >      batchMode = false;
143      } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
144 <        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
121 <            sprintf( painCave.errMsg,
122 <                     "below conditions are not satisfied:\n"
123 <                     "0 <= begin && 0<= end && begin <= end-2\n");
124 <            painCave.severity = OOPSE_ERROR;
125 <            painCave.isFatal = 1;
126 <            simError();                    
127 <        }
128 <        batchMode = true;        
129 <    } else{
144 >      if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
145          sprintf( painCave.errMsg,
146 <                 "either --sele1, --sele2, --sele3 are specified,"
147 <                 " or --molname, --begin, --end are specified\n");
146 >                 "below conditions are not satisfied:\n"
147 >                 "0 <= begin && 0<= end && begin <= end-2\n");
148          painCave.severity = OOPSE_ERROR;
149          painCave.isFatal = 1;
150 <        simError();        
150 >        simError();                    
151 >      }
152 >      batchMode = true;        
153 >    } else{
154 >      sprintf( painCave.errMsg,
155 >               "either --sele1, --sele2, --sele3 are specified,"
156 >               " or --molname, --begin, --end are specified\n");
157 >      painCave.severity = OOPSE_ERROR;
158 >      painCave.isFatal = 1;
159 >      simError();        
160      
161      }
162    }
163  
164    //parse md file and set up the system
165    SimCreator creator;
166 <  SimInfo* info = creator.createSim(mdFileName);
166 >  std::cout << "dumpFile = " << dumpFileName << "\n";
167 >  SimInfo* info = creator.createSim(dumpFileName);
168  
169 <  double maxLen;
169 >  RealType maxLen;
170    if (args_info.length_given) {
171      maxLen = args_info.length_arg;
172    } else {
# Line 151 | Line 176 | int main(int argc, char* argv[]){
176  
177    StaticAnalyser* analyser;
178    if (args_info.gofr_given){
179 <    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
179 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen,
180 >                       args_info.nbins_arg);        
181    } else if (args_info.r_theta_given) {
182 <    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
182 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen,
183 >                              args_info.nbins_arg, args_info.nanglebins_arg);
184    } else if (args_info.r_omega_given) {
185 <    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
185 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen,
186 >                              args_info.nbins_arg, args_info.nanglebins_arg);
187    } else if (args_info.theta_omega_given) {
188 <    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
188 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2,
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, maxLen, args_info.nrbins_arg);        
192 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg,
193 >                           maxLen, args_info.nbins_arg);        
194      } else {
195        sprintf( painCave.errMsg,
196                 "--refsele must set when --gxyz is used");
# Line 169 | Line 199 | int main(int argc, char* argv[]){
199        simError();  
200      }
201    } else if (args_info.p2_given) {
202 <      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
202 >    analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
203 >  } else if (args_info.rp2_given){
204 >    analyser = new RippleOP(info, dumpFileName, sele1, sele2);
205 >  } else if (args_info.bo_given){
206 >    if (args_info.rcut_given && args_info.LegendreL_given) {
207 >      analyser = new BondOrderParameter(info, dumpFileName, sele1,
208 >                                        args_info.rcut_arg,
209 >                                        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");
214 >      painCave.severity = OOPSE_ERROR;
215 >      painCave.isFatal = 1;
216 >      simError();
217 >    }
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 <      }
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    }
238 <    
238 >  
239    if (args_info.output_given) {
240      analyser->setOutputName(args_info.output_arg);
241    }

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