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root/group/trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 2038 by tim, Wed Feb 16 20:30:50 2005 UTC vs.
Revision 2240 by tim, Thu May 26 22:45:00 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 50 | Line 50
50   #include "utils/simError.h"
51  
52   #include "applications/staticProps/StaticPropsCmd.h"
53 + #include "applications/staticProps/StaticAnalyser.hpp"
54   #include "applications/staticProps/GofR.hpp"
55   #include "applications/staticProps/GofRAngle.hpp"
56   #include "applications/staticProps/GofAngle2.hpp"
57   #include "applications/staticProps/GofXyz.hpp"
58 + #include "applications/staticProps/P2OrderParameter.hpp"
59  
60 +
61   using namespace oopse;
62  
63   int main(int argc, char* argv[]){
64    
65 <    //register force fields
66 <    registerForceFields();
65 >  //register force fields
66 >  registerForceFields();
67  
68 <    gengetopt_args_info args_info;
68 >  gengetopt_args_info args_info;
69  
70 <    //parse the command line option
71 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
72 <        exit(1) ;
73 <    }
70 >  //parse the command line option
71 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
72 >    exit(1) ;
73 >  }
74  
75  
76 <    //get the dumpfile name and meta-data file name
77 <    std::string dumpFileName = args_info.input_arg;
76 >  //get the dumpfile name and meta-data file name
77 >  std::string dumpFileName = args_info.input_arg;
78  
79 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
79 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
80  
81      
82 <    std::string sele1;
83 <    std::string sele2;
82 >  std::string sele1;
83 >  std::string sele2;
84  
85 <    if (args_info.sele1_given) {
86 <        sele1 = args_info.sele1_arg;
85 >  if (args_info.sele1_given) {
86 >    sele1 = args_info.sele1_arg;
87 >  }else {
88 >    char*  sele1Env= getenv("OOPSE_SELE1");
89 >    if (sele1Env) {
90 >      sele1 = sele1Env;
91      }else {
92 <        char*  sele1Env= getenv("OOPSE_SELE1");
86 <        if (sele1Env) {
87 <            sele1 = sele1Env;
88 <        }else {
89 <            sprintf( painCave.errMsg,
92 >      sprintf( painCave.errMsg,
93                 "neither --sele1 option nor $OOPSE_SELE1 is set");
94 <            painCave.severity = OOPSE_ERROR;
95 <            painCave.isFatal = 1;
96 <            simError();
94 <        }
94 >      painCave.severity = OOPSE_ERROR;
95 >      painCave.isFatal = 1;
96 >      simError();
97      }
98 +  }
99      
100 <    if (args_info.sele2_given) {
101 <        sele2 = args_info.sele2_arg;
102 <    }else {
103 <        char* sele2Env = getenv("OOPSE_SELE2");
104 <        if (sele2Env) {
105 <            sele2 = sele2Env;            
106 <        } else {
107 <            sprintf( painCave.errMsg,
100 >  if (args_info.sele2_given) {
101 >    sele2 = args_info.sele2_arg;
102 >  }else {
103 >    char* sele2Env = getenv("OOPSE_SELE2");
104 >    if (sele2Env) {
105 >      sele2 = sele2Env;            
106 >    } else {
107 >      sprintf( painCave.errMsg,
108                 "neither --sele2 option nor $OOPSE_SELE2 is set");
109 <            painCave.severity = OOPSE_ERROR;
110 <            painCave.isFatal = 1;
111 <            simError();        
109 <        }
109 >      painCave.severity = OOPSE_ERROR;
110 >      painCave.isFatal = 1;
111 >      simError();        
112      }
113 +  }
114  
115 <    //parse md file and set up the system
116 <    SimCreator creator;
117 <    SimInfo* info = creator.createSim(mdFileName);
115 >  //parse md file and set up the system
116 >  SimCreator creator;
117 >  SimInfo* info = creator.createSim(mdFileName);
118  
119 <    double maxLen;
120 <    if (args_info.length_given) {
121 <        maxLen = args_info.length_arg;
122 <    } else {
123 <        Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
124 <        maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
125 <    }    
119 >  double maxLen;
120 >  if (args_info.length_given) {
121 >    maxLen = args_info.length_arg;
122 >  } else {
123 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
124 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
125 >  }    
126  
127 <    RadialDistrFunc* rdf;
128 <    if (args_info.gofr_given){
129 <        rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
130 <    } else if (args_info.r_theta_given) {
131 <        rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
132 <    } else if (args_info.r_omega_given) {
133 <        rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
134 <    } else if (args_info.theta_omega_given) {
135 <        rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
136 <    } else if (args_info.xyz_given) {
137 <        rdf= new GofXyz(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
127 >  StaticAnalyser* analyser;
128 >  if (args_info.gofr_given){
129 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
130 >  } else if (args_info.r_theta_given) {
131 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
132 >  } else if (args_info.r_omega_given) {
133 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
134 >  } else if (args_info.theta_omega_given) {
135 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
136 >  } else if (args_info.gxyz_given) {
137 >    if (args_info.refsele_given) {
138 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
139 >    } else {
140 >      sprintf( painCave.errMsg,
141 >               "--refsele must set when --gxyz is used");
142 >      painCave.severity = OOPSE_ERROR;
143 >      painCave.isFatal = 1;
144 >      simError();  
145      }
146 +  } else if (args_info.p2_given) {
147 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
148 +  }
149      
150 <    if (args_info.output_given) {
151 <        rdf->setOutputName(args_info.output_arg);
152 <    }
153 <    if (args_info.step_given) {
154 <        rdf->setStep(args_info.step_arg);
155 <    }
150 >  if (args_info.output_given) {
151 >    analyser->setOutputName(args_info.output_arg);
152 >  }
153 >  if (args_info.step_given) {
154 >    analyser->setStep(args_info.step_arg);
155 >  }
156  
157 <    rdf->process();
157 >  analyser->process();
158  
159 <    delete rdf;    
160 <    delete info;
159 >  delete analyser;    
160 >  delete info;
161  
162 <    return 0;  
162 >  return 0;  
163   }
164  

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