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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 2053 by tim, Fri Feb 18 23:07:32 2005 UTC vs.
Revision 2539 by tim, Mon Jan 9 22:14:32 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   #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 + #include "applications/staticProps/SCDOrderParameter.hpp"
60 + #include "applications/staticProps/DensityPlot.hpp"
61 + #include "applications/staticProps/RhoZ.hpp"
62  
63   using namespace oopse;
64  
65   int main(int argc, char* argv[]){
66    
67 <    //register force fields
68 <    registerForceFields();
67 >  //register force fields
68 >  registerForceFields();
69  
70 <    gengetopt_args_info args_info;
70 >  gengetopt_args_info args_info;
71  
72 <    //parse the command line option
73 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
74 <        exit(1) ;
75 <    }
72 >  //parse the command line option
73 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
74 >    exit(1) ;
75 >  }
76  
77  
78 <    //get the dumpfile name and meta-data file name
79 <    std::string dumpFileName = args_info.input_arg;
78 >  //get the dumpfile name and meta-data file name
79 >  std::string dumpFileName = args_info.input_arg;
80  
81 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
81 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
82  
83      
84 <    std::string sele1;
85 <    std::string sele2;
84 >  std::string sele1;
85 >  std::string sele2;
86  
87 <    if (args_info.sele1_given) {
88 <        sele1 = args_info.sele1_arg;
89 <    }else {
90 <        char*  sele1Env= getenv("OOPSE_SELE1");
91 <        if (sele1Env) {
92 <            sele1 = sele1Env;
93 <        }else {
94 <            sprintf( painCave.errMsg,
87 >  if (args_info.sele1_given) {
88 >    sele1 = args_info.sele1_arg;
89 >  }else {
90 >    char*  sele1Env= getenv("OOPSE_SELE1");
91 >    if (sele1Env) {
92 >      sele1 = sele1Env;
93 >    }else if (!args_info.scd_given) {
94 >      sprintf( painCave.errMsg,
95                 "neither --sele1 option nor $OOPSE_SELE1 is set");
96 <            painCave.severity = OOPSE_ERROR;
97 <            painCave.isFatal = 1;
98 <            simError();
94 <        }
96 >      painCave.severity = OOPSE_ERROR;
97 >      painCave.isFatal = 1;
98 >      simError();
99      }
100 +  }
101      
102 <    if (args_info.sele2_given) {
103 <        sele2 = args_info.sele2_arg;
104 <    }else {
105 <        char* sele2Env = getenv("OOPSE_SELE2");
106 <        if (sele2Env) {
107 <            sele2 = sele2Env;            
108 <        } else {
109 <            sprintf( painCave.errMsg,
102 >  if (args_info.sele2_given) {
103 >    sele2 = args_info.sele2_arg;
104 >  }else {
105 >    char* sele2Env = getenv("OOPSE_SELE2");
106 >    if (sele2Env) {
107 >      sele2 = sele2Env;            
108 >    } else if (args_info.density_given) {
109 >      sele2 = "select all";
110 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
111 >      sprintf( painCave.errMsg,
112                 "neither --sele2 option nor $OOPSE_SELE2 is set");
113 +      painCave.severity = OOPSE_ERROR;
114 +      painCave.isFatal = 1;
115 +      simError();        
116 +    }
117 +  }
118 +
119 +  bool batchMode;
120 +  if (args_info.scd_given){
121 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
122 +        batchMode = false;
123 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
124 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
125 +            sprintf( painCave.errMsg,
126 +                     "below conditions are not satisfied:\n"
127 +                     "0 <= begin && 0<= end && begin <= end-2\n");
128              painCave.severity = OOPSE_ERROR;
129              painCave.isFatal = 1;
130 <            simError();        
130 >            simError();                    
131          }
132 +        batchMode = true;        
133 +    } else{
134 +        sprintf( painCave.errMsg,
135 +                 "either --sele1, --sele2, --sele3 are specified,"
136 +                 " or --molname, --begin, --end are specified\n");
137 +        painCave.severity = OOPSE_ERROR;
138 +        painCave.isFatal = 1;
139 +        simError();        
140 +    
141      }
142 +  }
143  
144 <    //parse md file and set up the system
145 <    SimCreator creator;
146 <    SimInfo* info = creator.createSim(mdFileName);
144 >  //parse md file and set up the system
145 >  SimCreator creator;
146 >  SimInfo* info = creator.createSim(mdFileName);
147  
148 <    double maxLen;
149 <    if (args_info.length_given) {
150 <        maxLen = args_info.length_arg;
151 <    } else {
152 <        Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
153 <        maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
154 <    }    
148 >  double maxLen;
149 >  if (args_info.length_given) {
150 >    maxLen = args_info.length_arg;
151 >  } else {
152 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
153 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
154 >  }    
155  
156 <    RadialDistrFunc* rdf;
157 <    if (args_info.gofr_given){
158 <        rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
159 <    } else if (args_info.r_theta_given) {
160 <        rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
161 <    } else if (args_info.r_omega_given) {
162 <        rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
163 <    } else if (args_info.theta_omega_given) {
164 <        rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
165 <    } else if (args_info.gxyz_given) {
166 <        if (args_info.refsele_given) {
167 <            rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
168 <        } else {
169 <            sprintf( painCave.errMsg,
156 >  StaticAnalyser* analyser;
157 >  if (args_info.gofr_given){
158 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
159 >  } else if (args_info.r_theta_given) {
160 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
161 >  } else if (args_info.r_omega_given) {
162 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
163 >  } else if (args_info.theta_omega_given) {
164 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
165 >  } else if (args_info.gxyz_given) {
166 >    if (args_info.refsele_given) {
167 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
168 >    } else {
169 >      sprintf( painCave.errMsg,
170                 "--refsele must set when --gxyz is used");
171 <            painCave.severity = OOPSE_ERROR;
172 <            painCave.isFatal = 1;
173 <            simError();  
142 <        }
171 >      painCave.severity = OOPSE_ERROR;
172 >      painCave.isFatal = 1;
173 >      simError();  
174      }
175 +  } else if (args_info.p2_given) {
176 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
177 +  } else if (args_info.scd_given) {
178 +      if (batchMode) {
179 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
180 +            args_info.begin_arg, args_info.end_arg);
181 +      } else{
182 +          std::string sele3 = args_info.sele3_arg;
183 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
184 +      }
185 +  }else if (args_info.density_given) {
186 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
187 +  } else if (args_info.slab_density_given) {
188 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
189 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
190 +  }
191      
192 <    if (args_info.output_given) {
193 <        rdf->setOutputName(args_info.output_arg);
194 <    }
195 <    if (args_info.step_given) {
196 <        rdf->setStep(args_info.step_arg);
197 <    }
192 >  if (args_info.output_given) {
193 >    analyser->setOutputName(args_info.output_arg);
194 >  }
195 >  if (args_info.step_given) {
196 >    analyser->setStep(args_info.step_arg);
197 >  }
198  
199 <    rdf->process();
199 >  analyser->process();
200  
201 <    delete rdf;    
202 <    delete info;
201 >  delete analyser;    
202 >  delete info;
203  
204 <    return 0;  
204 >  return 0;  
205   }
206  

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