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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 2668 by tim, Fri Mar 24 16:49:09 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  
51   #include "applications/dynamicProps/DynamicPropsCmd.h"
52   #include "applications/dynamicProps/DipoleCorrFunc.hpp"
53 + #include "applications/dynamicProps/RMSD.hpp"
54   #include "applications/dynamicProps/RCorrFunc.hpp"
55   #include "applications/dynamicProps/VCorrFunc.hpp"
56 + #include "applications/dynamicProps/LegendreCorrFunc.hpp"
57  
58 +
59   using namespace oopse;
60  
61   int main(int argc, char* argv[]){
62    
63 <    //register force fields
64 <    registerForceFields();
63 >  //register force fields
64 >  registerForceFields();
65  
66 <    gengetopt_args_info args_info;
66 >  gengetopt_args_info args_info;
67  
68 <    //parse the command line option
69 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
70 <        exit(1) ;
71 <    }
68 >  //parse the command line option
69 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
70 >    exit(1) ;
71 >  }
72  
73  
74 <    //get the dumpfile name and meta-data file name
75 <    std::string dumpFileName = args_info.input_arg;
74 >  //get the dumpfile name and meta-data file name
75 >  std::string dumpFileName = args_info.input_arg;
76  
77 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
77 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
78  
79      
80 <    std::string sele1;
81 <    std::string sele2;
80 >  std::string sele1;
81 >  std::string sele2;
82  
83 <    if (args_info.sele1_given) {
84 <        sele1 = args_info.sele1_arg;
83 >  if (args_info.sele1_given) {
84 >    sele1 = args_info.sele1_arg;
85 >  }else {
86 >    char*  sele1Env= getenv("OOPSE_SELE1");
87 >    if (sele1Env) {
88 >      sele1 = sele1Env;
89      }else {
90 <        char*  sele1Env= getenv("OOPSE_SELE1");
84 <        if (sele1Env) {
85 <            sele1 = sele1Env;
86 <        }else {
87 <            sprintf( painCave.errMsg,
90 >      sprintf( painCave.errMsg,
91                 "neither --sele1 option nor $OOPSE_SELE1 is set");
92 <            painCave.severity = OOPSE_ERROR;
93 <            painCave.isFatal = 1;
94 <            simError();
92 <        }
92 >      painCave.severity = OOPSE_ERROR;
93 >      painCave.isFatal = 1;
94 >      simError();
95      }
96 +  }
97      
98 <    if (args_info.sele2_given) {
99 <        sele2 = args_info.sele2_arg;
100 <    }else {
101 <        char* sele2Env = getenv("OOPSE_SELE2");
102 <        if (sele2Env) {
103 <            sele2 = sele2Env;            
104 <        } else {
105 <            sele2 = sele1;
103 <        }
98 >  if (args_info.sele2_given) {
99 >    sele2 = args_info.sele2_arg;
100 >  }else {
101 >    char* sele2Env = getenv("OOPSE_SELE2");
102 >    if (sele2Env) {
103 >      sele2 = sele2Env;            
104 >    } else {
105 >      sele2 = sele1;
106      }
107 +  }
108  
109 <    //parse md file and set up the system
110 <    SimCreator creator;
111 <    SimInfo* info = creator.createSim(mdFileName, false);
109 >  //parse md file and set up the system
110 >  SimCreator creator;
111 >  SimInfo* info = creator.createSim(mdFileName, false);
112  
113  
114 <    TimeCorrFunc* corrFunc;
115 <    if (args_info.dcorr_given){
116 <        corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
117 <    } else if (args_info.rcorr_given) {
118 <        corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
114 >  TimeCorrFunc* corrFunc;
115 >  if (args_info.rmsd_given) {
116 >    corrFunc = new RMSD(info, dumpFileName, sele1, sele2);
117 >  } else if (args_info.dcorr_given){
118 >    corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
119 >  } else if (args_info.rcorr_given) {
120 >    corrFunc = new RCorrFunc(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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