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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 1994 by tim, Thu Feb 10 18:14:03 2005 UTC vs.
Revision 2241 by tim, Fri May 27 04:41:34 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 +
61   using namespace oopse;
62  
63   int main(int argc, char* argv[]){
64    
65 <    //register force fields
66 <    registerForceFields();
65 >  //register force fields
66 >  registerForceFields();
67  
68 <    gengetopt_args_info args_info;
68 >  gengetopt_args_info args_info;
69  
70 <    //parse the command line option
71 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
72 <        exit(1) ;
73 <    }
70 >  //parse the command line option
71 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
72 >    exit(1) ;
73 >  }
74  
75  
76 <    //get the dumpfile name and meta-data file name
77 <    std::string dumpFileName = args_info.input_arg;
76 >  //get the dumpfile name and meta-data file name
77 >  std::string dumpFileName = args_info.input_arg;
78  
79 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
79 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
80  
81      
82 <    //parse md file and set up the system
83 <    SimCreator creator;
76 <    SimInfo* info = creator.createSim(mdFileName, false);
82 >  std::string sele1;
83 >  std::string sele2;
84  
85 <
86 <    std::string sele1;
87 <    std::string sele2;
88 <
89 <    if (args_info.sele1_given) {
90 <        sele1 = args_info.sele1_arg;
85 >  if (args_info.sele1_given) {
86 >    sele1 = args_info.sele1_arg;
87 >  }else {
88 >    char*  sele1Env= getenv("OOPSE_SELE1");
89 >    if (sele1Env) {
90 >      sele1 = sele1Env;
91      }else {
92 +      sprintf( painCave.errMsg,
93 +               "neither --sele1 option nor $OOPSE_SELE1 is set");
94 +      painCave.severity = OOPSE_ERROR;
95 +      painCave.isFatal = 1;
96 +      simError();
97 +    }
98 +  }
99 +    
100 +  if (args_info.sele2_given) {
101 +    sele2 = args_info.sele2_arg;
102 +  }else {
103 +    char* sele2Env = getenv("OOPSE_SELE2");
104 +    if (sele2Env) {
105 +      sele2 = sele2Env;            
106 +    } else {
107 +      sprintf( painCave.errMsg,
108 +               "neither --sele2 option nor $OOPSE_SELE2 is set");
109 +      painCave.severity = OOPSE_ERROR;
110 +      painCave.isFatal = 1;
111 +      simError();        
112 +    }
113 +  }
114  
115 +  bool batchMode;
116 +  if (args_info.scd_given){
117 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
118 +        batchMode = false;
119 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
120 +        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{
130 +        sprintf( painCave.errMsg,
131 +                 "either --sele1, --sele2, --sele3 are specified,"
132 +                 " or --molname, --begin, --end are specified\n");
133 +        painCave.severity = OOPSE_ERROR;
134 +        painCave.isFatal = 1;
135 +        simError();        
136 +    
137      }
138 <    if (args_info.sele1_given) {
88 <        sele1 = args_info.sele1_arg;
89 <    }else {
138 >  }
139  
140 +  //parse md file and set up the system
141 +  SimCreator creator;
142 +  SimInfo* info = creator.createSim(mdFileName);
143 +
144 +  double maxLen;
145 +  if (args_info.length_given) {
146 +    maxLen = args_info.length_arg;
147 +  } else {
148 +    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
149 +    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
150 +  }    
151 +
152 +  StaticAnalyser* analyser;
153 +  if (args_info.gofr_given){
154 +    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
155 +  } else if (args_info.r_theta_given) {
156 +    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
157 +  } else if (args_info.r_omega_given) {
158 +    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
159 +  } else if (args_info.theta_omega_given) {
160 +    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
161 +  } else if (args_info.gxyz_given) {
162 +    if (args_info.refsele_given) {
163 +      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
164 +    } else {
165 +      sprintf( painCave.errMsg,
166 +               "--refsele must set when --gxyz is used");
167 +      painCave.severity = OOPSE_ERROR;
168 +      painCave.isFatal = 1;
169 +      simError();  
170      }
171 +  } else if (args_info.p2_given) {
172 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
173 +  } else if (args_info.scd_given) {
174 +      if (batchMode) {
175 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
176 +            args_info.begin_arg, args_info.end_arg);
177 +      } else{
178 +          std::string sele3 = args_info.sele3_arg;
179 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
180 +      }
181 +  }
182      
183 <    GofR rdf(info, dumpFileName, sele1, sele2, args_info.length_arg);
183 >  if (args_info.output_given) {
184 >    analyser->setOutputName(args_info.output_arg);
185 >  }
186 >  if (args_info.step_given) {
187 >    analyser->setStep(args_info.step_arg);
188 >  }
189  
190 <    if (args_info.nbins_given) {
96 <        rdf.setNBins(args_info.nbins_arg);
97 <    }
190 >  analyser->process();
191  
192 <    rdf.process();
193 <    
101 <    delete info;
192 >  delete analyser;    
193 >  delete info;
194  
195 <    return 0;  
195 >  return 0;  
196   }
197  

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