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root/OpenMD/trunk/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 310 by tim, Thu Feb 10 18:14:03 2005 UTC vs.
Revision 507 by gezelter, Fri Apr 15 22:04:00 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/GofR.hpp"
54 + #include "applications/staticProps/GofRAngle.hpp"
55 + #include "applications/staticProps/GofAngle2.hpp"
56 + #include "applications/staticProps/GofXyz.hpp"
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 <    //parse md file and set up the system
80 <    SimCreator creator;
76 <    SimInfo* info = creator.createSim(mdFileName, false);
79 >  std::string sele1;
80 >  std::string sele2;
81  
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 +      sprintf( painCave.errMsg,
90 +               "neither --sele1 option nor $OOPSE_SELE1 is set");
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 +      sprintf( painCave.errMsg,
105 +               "neither --sele2 option nor $OOPSE_SELE2 is set");
106 +      painCave.severity = OOPSE_ERROR;
107 +      painCave.isFatal = 1;
108 +      simError();        
109 +    }
110 +  }
111  
112 <    std::string sele1;
113 <    std::string sele2;
112 >  //parse md file and set up the system
113 >  SimCreator creator;
114 >  SimInfo* info = creator.createSim(mdFileName);
115  
116 <    if (args_info.sele1_given) {
117 <        sele1 = args_info.sele1_arg;
118 <    }else {
116 >  double maxLen;
117 >  if (args_info.length_given) {
118 >    maxLen = args_info.length_arg;
119 >  } else {
120 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
121 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
122 >  }    
123  
124 +  RadialDistrFunc* rdf;
125 +  if (args_info.gofr_given){
126 +    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
127 +  } else if (args_info.r_theta_given) {
128 +    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
129 +  } else if (args_info.r_omega_given) {
130 +    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
131 +  } else if (args_info.theta_omega_given) {
132 +    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
133 +  } else if (args_info.gxyz_given) {
134 +    if (args_info.refsele_given) {
135 +      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
136 +    } else {
137 +      sprintf( painCave.errMsg,
138 +               "--refsele must set when --gxyz is used");
139 +      painCave.severity = OOPSE_ERROR;
140 +      painCave.isFatal = 1;
141 +      simError();  
142      }
143 <    if (args_info.sele1_given) {
88 <        sele1 = args_info.sele1_arg;
89 <    }else {
90 <
91 <    }
143 >  }
144      
145 <    GofR rdf(info, dumpFileName, sele1, sele2, args_info.length_arg);
145 >  if (args_info.output_given) {
146 >    rdf->setOutputName(args_info.output_arg);
147 >  }
148 >  if (args_info.step_given) {
149 >    rdf->setStep(args_info.step_arg);
150 >  }
151  
152 <    if (args_info.nbins_given) {
96 <        rdf.setNBins(args_info.nbins_arg);
97 <    }
152 >  rdf->process();
153  
154 <    rdf.process();
155 <    
101 <    delete info;
154 >  delete rdf;    
155 >  delete info;
156  
157 <    return 0;  
157 >  return 0;  
158   }
159  

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