ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/applications/dynamicProps/DynamicProps.cpp
(Generate patch)

Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (file contents):
Revision 333 by tim, Mon Feb 14 17:35:25 2005 UTC vs.
Revision 1098 by chuckv, Thu Dec 14 19:38:56 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 + #include "applications/dynamicProps/RadialRCorrFunc.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;
73 <
74 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
75 <
74 >  //get the dumpfile name and meta-data file name
75 >  std::string dumpFileName = args_info.input_arg;
76      
77 <    std::string sele1;
78 <    std::string sele2;
77 >  std::string sele1;
78 >  std::string sele2;
79  
80 <    if (args_info.sele1_given) {
81 <        sele1 = args_info.sele1_arg;
80 >  if (args_info.sele1_given) {
81 >    sele1 = args_info.sele1_arg;
82 >  }else {
83 >    char*  sele1Env= getenv("OOPSE_SELE1");
84 >    if (sele1Env) {
85 >      sele1 = sele1Env;
86      }else {
87 <        char*  sele1Env= getenv("OOPSE_SELE1");
84 <        if (sele1Env) {
85 <            sele1 = sele1Env;
86 <        }else {
87 <            sprintf( painCave.errMsg,
87 >      sprintf( painCave.errMsg,
88                 "neither --sele1 option nor $OOPSE_SELE1 is set");
89 <            painCave.severity = OOPSE_ERROR;
90 <            painCave.isFatal = 1;
91 <            simError();
92 <        }
89 >      painCave.severity = OOPSE_ERROR;
90 >      painCave.isFatal = 1;
91 >      simError();
92      }
93 +  }
94      
95 <    if (args_info.sele2_given) {
96 <        sele2 = args_info.sele2_arg;
97 <    }else {
98 <        char* sele2Env = getenv("OOPSE_SELE2");
99 <        if (sele2Env) {
100 <            sele2 = sele2Env;            
101 <        } else {
102 <            sele2 = sele1;
103 <        }
95 >  if (args_info.sele2_given) {
96 >    sele2 = args_info.sele2_arg;
97 >  }else {
98 >    char* sele2Env = getenv("OOPSE_SELE2");
99 >    if (sele2Env) {
100 >      sele2 = sele2Env;            
101 >    } else {
102 >      sele2 = sele1;
103      }
104 +  }
105  
106 <    //parse md file and set up the system
107 <    SimCreator creator;
108 <    SimInfo* info = creator.createSim(mdFileName, false);
106 >  //parse md file and set up the system
107 >  SimCreator creator;
108 >  SimInfo* info = creator.createSim(dumpFileName, false);
109  
110  
111 <    TimeCorrFunc* corrFunc;
112 <    if (args_info.dcorr_given){
113 <        corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
114 <    } else if (args_info.rcorr_given) {
115 <        corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
111 >  TimeCorrFunc* corrFunc;
112 >  if (args_info.dcorr_given){
113 >    corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
114 >  } else if (args_info.rcorr_given) {
115 >    corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
116 >  } else if (args_info.r_rcorr_given) {
117 >    corrFunc = new RadialRCorrFunc(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  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines