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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 310 by tim, Thu Feb 10 18:14:03 2005 UTC vs.
Revision 558 by tim, Mon Jun 13 18:25:30 2005 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 43 | Line 43
43   #include <fstream>
44   #include <string>
45  
46 – #include "applications/staticProps/StaticPropsCmd.h"
46   #include "brains/Register.hpp"
47   #include "brains/SimCreator.hpp"
48   #include "brains/SimInfo.hpp"
49   #include "io/DumpReader.hpp"
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/SCDOrderParameter.hpp"
60 + #include "applications/staticProps/DensityPlot.hpp"
61 +
62   using namespace oopse;
63  
64   int main(int argc, char* argv[]){
65    
66 <    //register force fields
67 <    registerForceFields();
66 >  //register force fields
67 >  registerForceFields();
68  
69 <    gengetopt_args_info args_info;
69 >  gengetopt_args_info args_info;
70  
71 <    //parse the command line option
72 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
73 <        exit(1) ;
74 <    }
71 >  //parse the command line option
72 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
73 >    exit(1) ;
74 >  }
75  
76  
77 <    //get the dumpfile name and meta-data file name
78 <    std::string dumpFileName = args_info.input_arg;
77 >  //get the dumpfile name and meta-data file name
78 >  std::string dumpFileName = args_info.input_arg;
79  
80 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
80 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
81  
82      
83 <    //parse md file and set up the system
84 <    SimCreator creator;
76 <    SimInfo* info = creator.createSim(mdFileName, false);
83 >  std::string sele1;
84 >  std::string sele2;
85  
86 +  if (args_info.sele1_given) {
87 +    sele1 = args_info.sele1_arg;
88 +  }else {
89 +    char*  sele1Env= getenv("OOPSE_SELE1");
90 +    if (sele1Env) {
91 +      sele1 = sele1Env;
92 +    }else if (!args_info.scd_given) {
93 +      sprintf( painCave.errMsg,
94 +               "neither --sele1 option nor $OOPSE_SELE1 is set");
95 +      painCave.severity = OOPSE_ERROR;
96 +      painCave.isFatal = 1;
97 +      simError();
98 +    }
99 +  }
100 +    
101 +  if (args_info.sele2_given) {
102 +    sele2 = args_info.sele2_arg;
103 +  }else {
104 +    char* sele2Env = getenv("OOPSE_SELE2");
105 +    if (sele2Env) {
106 +      sele2 = sele2Env;            
107 +    } else if (args_info.density_given) {
108 +      sele2 = "select all";
109 +    } else if(!args_info.scd_given && !args_info.density_given)  {
110 +      sprintf( painCave.errMsg,
111 +               "neither --sele2 option nor $OOPSE_SELE2 is set");
112 +      painCave.severity = OOPSE_ERROR;
113 +      painCave.isFatal = 1;
114 +      simError();        
115 +    }
116 +  }
117  
118 <    std::string sele1;
119 <    std::string sele2;
118 >  bool batchMode;
119 >  if (args_info.scd_given){
120 >    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
121 >        batchMode = false;
122 >    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
123 >        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
124 >            sprintf( painCave.errMsg,
125 >                     "below conditions are not satisfied:\n"
126 >                     "0 <= begin && 0<= end && begin <= end-2\n");
127 >            painCave.severity = OOPSE_ERROR;
128 >            painCave.isFatal = 1;
129 >            simError();                    
130 >        }
131 >        batchMode = true;        
132 >    } else{
133 >        sprintf( painCave.errMsg,
134 >                 "either --sele1, --sele2, --sele3 are specified,"
135 >                 " or --molname, --begin, --end are specified\n");
136 >        painCave.severity = OOPSE_ERROR;
137 >        painCave.isFatal = 1;
138 >        simError();        
139 >    
140 >    }
141 >  }
142  
143 <    if (args_info.sele1_given) {
144 <        sele1 = args_info.sele1_arg;
145 <    }else {
143 >  //parse md file and set up the system
144 >  SimCreator creator;
145 >  SimInfo* info = creator.createSim(mdFileName);
146  
147 <    }
148 <    if (args_info.sele1_given) {
149 <        sele1 = args_info.sele1_arg;
150 <    }else {
147 >  double maxLen;
148 >  if (args_info.length_given) {
149 >    maxLen = args_info.length_arg;
150 >  } else {
151 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
152 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
153 >  }    
154  
155 +  StaticAnalyser* analyser;
156 +  if (args_info.gofr_given){
157 +    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
158 +  } else if (args_info.r_theta_given) {
159 +    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
160 +  } else if (args_info.r_omega_given) {
161 +    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
162 +  } else if (args_info.theta_omega_given) {
163 +    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
164 +  } else if (args_info.gxyz_given) {
165 +    if (args_info.refsele_given) {
166 +      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
167 +    } else {
168 +      sprintf( painCave.errMsg,
169 +               "--refsele must set when --gxyz is used");
170 +      painCave.severity = OOPSE_ERROR;
171 +      painCave.isFatal = 1;
172 +      simError();  
173      }
174 +  } else if (args_info.p2_given) {
175 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
176 +  } else if (args_info.scd_given) {
177 +      if (batchMode) {
178 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
179 +            args_info.begin_arg, args_info.end_arg);
180 +      } else{
181 +          std::string sele3 = args_info.sele3_arg;
182 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
183 +      }
184 +  }else if (args_info.density_given) {
185 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
186 +  }
187      
188 <    GofR rdf(info, dumpFileName, sele1, sele2, args_info.length_arg);
188 >  if (args_info.output_given) {
189 >    analyser->setOutputName(args_info.output_arg);
190 >  }
191 >  if (args_info.step_given) {
192 >    analyser->setStep(args_info.step_arg);
193 >  }
194  
195 <    if (args_info.nbins_given) {
96 <        rdf.setNBins(args_info.nbins_arg);
97 <    }
195 >  analyser->process();
196  
197 <    rdf.process();
198 <    
101 <    delete info;
197 >  delete analyser;    
198 >  delete info;
199  
200 <    return 0;  
200 >  return 0;  
201   }
202  

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