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root/OpenMD/trunk/src/applications/dynamicProps/DynamicProps.cpp
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Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (file contents):
Revision 321 by tim, Sun Feb 13 07:25:22 2005 UTC vs.
Revision 1112 by chuckv, Wed Jan 3 20:47:00 2007 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 49 | Line 49
49   #include "utils/simError.h"
50  
51   #include "applications/dynamicProps/DynamicPropsCmd.h"
52 < #include "applications/dynamicProps/DCorrFunc.hpp"
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 + #include "applications/dynamicProps/RadialRCorrFunc.hpp"
57 + #include "applications/dynamicProps/ThetaCorrFunc.hpp"
58  
59 +
60   using namespace oopse;
61  
62   int main(int argc, char* argv[]){
63    
64 <    //register force fields
65 <    registerForceFields();
64 >  //register force fields
65 >  registerForceFields();
66  
67 <    gengetopt_args_info args_info;
67 >  gengetopt_args_info args_info;
68  
69 <    //parse the command line option
70 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
71 <        exit(1) ;
72 <    }
69 >  //parse the command line option
70 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
71 >    exit(1) ;
72 >  }
73  
74  
75 <    //get the dumpfile name and meta-data file name
76 <    std::string dumpFileName = args_info.input_arg;
73 <
74 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
75 <
75 >  //get the dumpfile name and meta-data file name
76 >  std::string dumpFileName = args_info.input_arg;
77      
78 <    std::string sele1;
79 <    std::string sele2;
78 >  std::string sele1;
79 >  std::string sele2;
80  
81 <    if (args_info.sele1_given) {
82 <        sele1 = args_info.sele1_arg;
81 >  if (args_info.sele1_given) {
82 >    sele1 = args_info.sele1_arg;
83 >  }else {
84 >    char*  sele1Env= getenv("OOPSE_SELE1");
85 >    if (sele1Env) {
86 >      sele1 = sele1Env;
87      }else {
88 <        char*  sele1Env= getenv("OOPSE_SELE1");
84 <        if (sele1Env) {
85 <            sele1 = sele1Env;
86 <        }else {
87 <            sprintf( painCave.errMsg,
88 >      sprintf( painCave.errMsg,
89                 "neither --sele1 option nor $OOPSE_SELE1 is set");
90 <            painCave.severity = OOPSE_ERROR;
91 <            painCave.isFatal = 1;
92 <            simError();
92 <        }
90 >      painCave.severity = OOPSE_ERROR;
91 >      painCave.isFatal = 1;
92 >      simError();
93      }
94 +  }
95      
96 <    if (args_info.sele2_given) {
97 <        sele2 = args_info.sele2_arg;
98 <    }else {
99 <        char* sele2Env = getenv("OOPSE_SELE2");
100 <        if (sele2Env) {
101 <            sele2 = sele2Env;            
102 <        } else {
103 <            sele2 = sele1;
103 <        }
96 >  if (args_info.sele2_given) {
97 >    sele2 = args_info.sele2_arg;
98 >  }else {
99 >    char* sele2Env = getenv("OOPSE_SELE2");
100 >    if (sele2Env) {
101 >      sele2 = sele2Env;            
102 >    } else {
103 >      sele2 = sele1;
104      }
105 +  }
106  
107 <    //parse md file and set up the system
108 <    SimCreator creator;
109 <    SimInfo* info = creator.createSim(mdFileName, false);
107 >  //parse md file and set up the system
108 >  SimCreator creator;
109 >  SimInfo* info = creator.createSim(dumpFileName, false);
110  
111  
112 <    CorrelationFunction* corrFunc;
113 <    if (args_info.dcorr_given){
114 <        corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
115 <    } else if (args_info.rcorr_given) {
116 <        corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
112 >  TimeCorrFunc* corrFunc;
113 >  if (args_info.dcorr_given){
114 >    corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
115 >  } else if (args_info.rcorr_given) {
116 >    corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
117 >  } else if (args_info.r_rcorr_given) {
118 >    corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2);
119 >  } else if (args_info.thetacorr_given) {
120 >    corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2);
121 >  }
122 >  else if (args_info.vcorr_given) {
123 >    corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
124 >  } else if (args_info.lcorr_given) {
125 >    int order;
126 >    if (args_info.order_given)
127 >        order = args_info.order_arg;
128 >    else {
129 >      sprintf( painCave.errMsg,
130 >               "--order must be set if --lcoor is set\n");
131 >      painCave.severity = OOPSE_ERROR;
132 >      painCave.isFatal = 1;
133 >      simError();
134      }
135 <    else if (args_info.vcorr_given) {
136 <        corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
137 <    }
135 >        
136 >    corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order);
137 >  }
138  
139 <    if (args_info.output_given) {
140 <        corrFunc->setOutputName(args_info.output_arg);
141 <    }
139 >  if (args_info.output_given) {
140 >    corrFunc->setOutputName(args_info.output_arg);
141 >  }
142  
143  
144 <    corrFunc->doCorrelate();
144 >  corrFunc->doCorrelate();
145  
146 <    delete corrFunc;    
147 <    delete info;
146 >  delete corrFunc;    
147 >  delete info;
148  
149 <    return 0;  
149 >  return 0;  
150   }
151  
152  

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