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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 1039 by gezelter, Tue Sep 19 21:14:11 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  
68   using namespace oopse;
69  
70   int main(int argc, char* argv[]){
71    
72 <    //register force fields
73 <    registerForceFields();
72 >  //register force fields
73 >  registerForceFields();
74  
75 <    gengetopt_args_info args_info;
75 >  gengetopt_args_info args_info;
76  
77 <    //parse the command line option
78 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
79 <        exit(1) ;
77 >  //parse the command line option
78 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
79 >    exit(1) ;
80 >  }
81 >
82 >  //get the dumpfile name
83 >  std::string dumpFileName = args_info.input_arg;
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 {
95 >    char*  sele1Env= getenv("OOPSE_SELE1");
96 >    if (sele1Env) {
97 >      sele1 = sele1Env;
98 >    } else {
99 >      sele1 = "select all";
100      }
101 +  }
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 {
109 +    char* sele2Env = getenv("OOPSE_SELE2");
110 +    if (sele2Env) {
111 +      sele2 = sele2Env;            
112 +    } else {
113 +      sele2 = "select all";
114 +    }
115 +  }
116  
73 –    //get the dumpfile name and meta-data file name
74 –    std::string dumpFileName = args_info.input_arg;
117  
118 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
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 <    
79 <    std::string sele1;
80 <    std::string sele2;
128 >  // Problems if sele1 wasn't specified
129  
130 <    if (args_info.sele1_given) {
131 <        sele1 = args_info.sele1_arg;
132 <    }else {
133 <        char*  sele1Env= getenv("OOPSE_SELE1");
134 <        if (sele1Env) {
135 <            sele1 = sele1Env;
136 <        }else {
137 <            sprintf( painCave.errMsg,
138 <               "neither --sele1 option nor $OOPSE_SELE1 is set");
139 <            painCave.severity = OOPSE_ERROR;
140 <            painCave.isFatal = 1;
141 <            simError();
142 <        }
143 <    }
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;
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) {
145 >        sprintf( painCave.errMsg,
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();                    
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      
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 –        }
161      }
162 +  }
163  
164 <    //parse md file and set up the system
165 <    SimCreator creator;
166 <    SimInfo* info = creator.createSim(mdFileName);
164 >  //parse md file and set up the system
165 >  SimCreator creator;
166 >  SimInfo* info = creator.createSim(dumpFileName);
167  
168 <    double maxLen;
169 <    if (args_info.length_given) {
170 <        maxLen = args_info.length_arg;
171 <    } else {
172 <        Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
173 <        maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
174 <    }    
168 >  RealType maxLen;
169 >  if (args_info.length_given) {
170 >    maxLen = args_info.length_arg;
171 >  } else {
172 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
173 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
174 >  }    
175  
176 <    RadialDistrFunc* rdf;
177 <    if (args_info.gofr_given){
178 <        rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
179 <    } else if (args_info.r_theta_given) {
180 <        rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
181 <    } else if (args_info.r_omega_given) {
182 <        rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
183 <    } else if (args_info.theta_omega_given) {
184 <        rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
185 <    } else if (args_info.xyz_given) {
186 <        rdf= new GofXyz(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
176 >  StaticAnalyser* analyser;
177 >  if (args_info.gofr_given){
178 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
179 >  } else if (args_info.r_theta_given) {
180 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
181 >  } else if (args_info.r_omega_given) {
182 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
183 >  } else if (args_info.theta_omega_given) {
184 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
185 >  } else if (args_info.gxyz_given) {
186 >    if (args_info.refsele_given) {
187 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
188 >    } else {
189 >      sprintf( painCave.errMsg,
190 >               "--refsele must set when --gxyz is used");
191 >      painCave.severity = OOPSE_ERROR;
192 >      painCave.isFatal = 1;
193 >      simError();  
194      }
195 <    
196 <    if (args_info.output_given) {
197 <        rdf->setOutputName(args_info.output_arg);
195 >  } else if (args_info.p2_given) {
196 >    analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
197 >  } else if (args_info.rp2_given){
198 >    analyser = new RippleOP(info, dumpFileName, sele1, sele2);
199 >  } else if (args_info.bo_given){
200 >    if (args_info.rcut_given && args_info.LegendreL_given) {
201 >      analyser = new BondOrderParameter(info, dumpFileName, sele1,
202 >                                        args_info.rcut_arg,
203 >                                        args_info.LegendreL_arg);
204 >    } else {
205 >      sprintf( painCave.errMsg,
206 >               "Both the cutoff radius (rcut) and LegendreL must be specified when calculating Bond Order Parameters");
207 >      painCave.severity = OOPSE_ERROR;
208 >      painCave.isFatal = 1;
209 >      simError();
210      }
211 <    if (args_info.step_given) {
212 <        rdf->setStep(args_info.step_arg);
211 >  } else if (args_info.scd_given) {
212 >    if (batchMode) {
213 >      analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
214 >                                        args_info.begin_arg, args_info.end_arg);
215 >    } else{
216 >      std::string sele3 = args_info.sele3_arg;
217 >      analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
218      }
219 +  }else if (args_info.density_given) {
220 +    analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
221 +  } else if (args_info.slab_density_given) {
222 +    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
223 +    analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
224 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
225 +  }else if (args_info.hxy_given) {
226 +    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
227 + #endif
228 +  }
229 +  
230 +  if (args_info.output_given) {
231 +    analyser->setOutputName(args_info.output_arg);
232 +  }
233 +  if (args_info.step_given) {
234 +    analyser->setStep(args_info.step_arg);
235 +  }
236  
237 <    rdf->process();
237 >  analyser->process();
238  
239 <    delete rdf;    
240 <    delete info;
239 >  delete analyser;    
240 >  delete info;
241  
242 <    return 0;  
242 >  return 0;  
243   }
244  

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