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root/group/trunk/OOPSE-4/src/applications/dynamicProps/DynamicProps.cpp
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Comparing trunk/OOPSE-4/src/applications/dynamicProps/DynamicProps.cpp (file contents):
Revision 2017 by tim, Mon Feb 14 17:35:25 2005 UTC vs.
Revision 2671 by tim, Fri Mar 24 17:29:07 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 52 | Line 52
52   #include "applications/dynamicProps/DipoleCorrFunc.hpp"
53   #include "applications/dynamicProps/RCorrFunc.hpp"
54   #include "applications/dynamicProps/VCorrFunc.hpp"
55 + #include "applications/dynamicProps/LegendreCorrFunc.hpp"
56  
57 +
58   using namespace oopse;
59  
60   int main(int argc, char* argv[]){
61    
62 <    //register force fields
63 <    registerForceFields();
62 >  //register force fields
63 >  registerForceFields();
64  
65 <    gengetopt_args_info args_info;
65 >  gengetopt_args_info args_info;
66  
67 <    //parse the command line option
68 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
69 <        exit(1) ;
70 <    }
67 >  //parse the command line option
68 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
69 >    exit(1) ;
70 >  }
71  
72  
73 <    //get the dumpfile name and meta-data file name
74 <    std::string dumpFileName = args_info.input_arg;
73 >  //get the dumpfile name and meta-data file name
74 >  std::string dumpFileName = args_info.input_arg;
75  
76 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
76 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
77  
78      
79 <    std::string sele1;
80 <    std::string sele2;
79 >  std::string sele1;
80 >  std::string sele2;
81  
82 <    if (args_info.sele1_given) {
83 <        sele1 = args_info.sele1_arg;
82 >  if (args_info.sele1_given) {
83 >    sele1 = args_info.sele1_arg;
84 >  }else {
85 >    char*  sele1Env= getenv("OOPSE_SELE1");
86 >    if (sele1Env) {
87 >      sele1 = sele1Env;
88      }else {
89 <        char*  sele1Env= getenv("OOPSE_SELE1");
84 <        if (sele1Env) {
85 <            sele1 = sele1Env;
86 <        }else {
87 <            sprintf( painCave.errMsg,
89 >      sprintf( painCave.errMsg,
90                 "neither --sele1 option nor $OOPSE_SELE1 is set");
91 <            painCave.severity = OOPSE_ERROR;
92 <            painCave.isFatal = 1;
93 <            simError();
92 <        }
91 >      painCave.severity = OOPSE_ERROR;
92 >      painCave.isFatal = 1;
93 >      simError();
94      }
95 +  }
96      
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 <            sele2 = sele1;
103 <        }
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 >      sele2 = sele1;
105      }
106 +  }
107  
108 <    //parse md file and set up the system
109 <    SimCreator creator;
110 <    SimInfo* info = creator.createSim(mdFileName, false);
108 >  //parse md file and set up the system
109 >  SimCreator creator;
110 >  SimInfo* info = creator.createSim(mdFileName, false);
111  
112  
113 <    TimeCorrFunc* corrFunc;
114 <    if (args_info.dcorr_given){
115 <        corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
116 <    } else if (args_info.rcorr_given) {
117 <        corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
113 >  TimeCorrFunc* corrFunc;
114 >  if (args_info.dcorr_given){
115 >    corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
116 >  } else if (args_info.rcorr_given) {
117 >    corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
118 >  }
119 >  else if (args_info.vcorr_given) {
120 >    corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
121 >  } else if (args_info.lcorr_given) {
122 >    int order;
123 >    if (args_info.order_given)
124 >        order = args_info.order_arg;
125 >    else {
126 >      sprintf( painCave.errMsg,
127 >               "--order must be set if --lcoor is set\n");
128 >      painCave.severity = OOPSE_ERROR;
129 >      painCave.isFatal = 1;
130 >      simError();
131      }
132 <    else if (args_info.vcorr_given) {
133 <        corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
134 <    }
132 >        
133 >    corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order);
134 >  }
135  
136 <    if (args_info.output_given) {
137 <        corrFunc->setOutputName(args_info.output_arg);
138 <    }
136 >  if (args_info.output_given) {
137 >    corrFunc->setOutputName(args_info.output_arg);
138 >  }
139  
140  
141 <    corrFunc->doCorrelate();
141 >  corrFunc->doCorrelate();
142  
143 <    delete corrFunc;    
144 <    delete info;
143 >  delete corrFunc;    
144 >  delete info;
145  
146 <    return 0;  
146 >  return 0;  
147   }
148  
149  

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