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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 1995 by tim, Thu Feb 10 22:37:21 2005 UTC vs.
Revision 2257 by tim, Mon Jun 13 18:25:30 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 + #include "applications/staticProps/SCDOrderParameter.hpp"
60 + #include "applications/staticProps/DensityPlot.hpp"
61  
62   using namespace oopse;
63  
64   int main(int argc, char* argv[]){
65    
66 <    //register force fields
67 <    registerForceFields();
66 >  //register force fields
67 >  registerForceFields();
68  
69 <    gengetopt_args_info args_info;
69 >  gengetopt_args_info args_info;
70  
71 <    //parse the command line option
72 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
73 <        exit(1) ;
74 <    }
71 >  //parse the command line option
72 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
73 >    exit(1) ;
74 >  }
75  
76  
77 <    //get the dumpfile name and meta-data file name
78 <    std::string dumpFileName = args_info.input_arg;
77 >  //get the dumpfile name and meta-data file name
78 >  std::string dumpFileName = args_info.input_arg;
79  
80 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
80 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
81  
82      
83 <    std::string sele1;
84 <    std::string sele2;
83 >  std::string sele1;
84 >  std::string sele2;
85  
86 <    if (args_info.sele1_given) {
87 <        sele1 = args_info.sele1_arg;
88 <    }else {
89 <        char*  sele1Env= getenv("OOPSE_SELE1");
90 <        if (sele1Env) {
91 <            sele1 = sele1Env;
92 <        }else {
93 <            sprintf( painCave.errMsg,
86 >  if (args_info.sele1_given) {
87 >    sele1 = args_info.sele1_arg;
88 >  }else {
89 >    char*  sele1Env= getenv("OOPSE_SELE1");
90 >    if (sele1Env) {
91 >      sele1 = sele1Env;
92 >    }else if (!args_info.scd_given) {
93 >      sprintf( painCave.errMsg,
94                 "neither --sele1 option nor $OOPSE_SELE1 is set");
95 <            painCave.severity = OOPSE_ERROR;
96 <            painCave.isFatal = 1;
97 <            simError();
94 <        }
95 >      painCave.severity = OOPSE_ERROR;
96 >      painCave.isFatal = 1;
97 >      simError();
98      }
99 +  }
100      
101 <    if (args_info.sele2_given) {
102 <        sele2 = args_info.sele2_arg;
103 <    }else {
104 <        char* sele2Env = getenv("OOPSE_SELE2");
105 <        if (sele2Env) {
106 <            sele2 = sele2Env;            
107 <        } else {
108 <            sprintf( painCave.errMsg,
101 >  if (args_info.sele2_given) {
102 >    sele2 = args_info.sele2_arg;
103 >  }else {
104 >    char* sele2Env = getenv("OOPSE_SELE2");
105 >    if (sele2Env) {
106 >      sele2 = sele2Env;            
107 >    } else if (args_info.density_given) {
108 >      sele2 = "select all";
109 >    } else if(!args_info.scd_given && !args_info.density_given)  {
110 >      sprintf( painCave.errMsg,
111                 "neither --sele2 option nor $OOPSE_SELE2 is set");
112 +      painCave.severity = OOPSE_ERROR;
113 +      painCave.isFatal = 1;
114 +      simError();        
115 +    }
116 +  }
117 +
118 +  bool batchMode;
119 +  if (args_info.scd_given){
120 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
121 +        batchMode = false;
122 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
123 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
124 +            sprintf( painCave.errMsg,
125 +                     "below conditions are not satisfied:\n"
126 +                     "0 <= begin && 0<= end && begin <= end-2\n");
127              painCave.severity = OOPSE_ERROR;
128              painCave.isFatal = 1;
129 <            simError();        
129 >            simError();                    
130          }
131 <    }
132 <
133 <    //parse md file and set up the system
134 <    SimCreator creator;
135 <    SimInfo* info = creator.createSim(mdFileName);
136 <
137 <    double maxLen;
138 <    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 ;
122 <    }
131 >        batchMode = true;        
132 >    } else{
133 >        sprintf( painCave.errMsg,
134 >                 "either --sele1, --sele2, --sele3 are specified,"
135 >                 " or --molname, --begin, --end are specified\n");
136 >        painCave.severity = OOPSE_ERROR;
137 >        painCave.isFatal = 1;
138 >        simError();        
139      
124 –
125 –    RadialDistrFunc* rdf;
126 –    if (args_info.gofr_given){
127 –        GofR* r = new GofR(info, dumpFileName, sele1, sele2);
128 –        
129 –        r->setNRBins(args_info.nrbins_arg);            
130 –        r->setLength(maxLen);
131 –        
132 –        rdf = r;
133 –    } else if (args_info.r_theta_given) {
134 –        GofRTheta* rTheta = new GofRTheta(info, dumpFileName, sele1, sele2);
135 –          
136 –        rTheta->setNRBins(args_info.nrbins_arg);            
137 –        rTheta->setLength(maxLen);      
138 –        rTheta->setNAngleBins(args_info.nanglebins_arg);
139 –
140 –        
141 –        rdf = rTheta;
140      }
141 <    else if (args_info.r_omega_given) {
144 <        GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2);
141 >  }
142  
143 <      
144 <        rOmega->setNRBins(args_info.nrbins_arg);            
145 <        rOmega->setLength(maxLen);
149 <        rOmega->setNAngleBins(args_info.nanglebins_arg);
143 >  //parse md file and set up the system
144 >  SimCreator creator;
145 >  SimInfo* info = creator.createSim(mdFileName);
146  
147 <        rdf = rOmega;    
148 <    } else if (args_info.theta_omega_given) {
149 <        GofAngle2* rAngle2 = new GofAngle2(info, dumpFileName, sele1, sele2);
150 <        rAngle2->setNAngleBins(args_info.nanglebins_arg);
147 >  double maxLen;
148 >  if (args_info.length_given) {
149 >    maxLen = args_info.length_arg;
150 >  } else {
151 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
152 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
153 >  }    
154  
155 <        rdf = rAngle2;  
156 <    } else if (args_info.xyz_given) {
157 <
158 <        GofXyz* xyz = new GofXyz(info, dumpFileName, sele1, sele2);
159 <          
160 <        xyz->setNRBins(args_info.nrbins_arg);            
161 <        xyz->setLength(maxLen);
162 <
163 <        
164 <        rdf = xyz;
155 >  StaticAnalyser* analyser;
156 >  if (args_info.gofr_given){
157 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
158 >  } else if (args_info.r_theta_given) {
159 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
160 >  } else if (args_info.r_omega_given) {
161 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
162 >  } else if (args_info.theta_omega_given) {
163 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
164 >  } else if (args_info.gxyz_given) {
165 >    if (args_info.refsele_given) {
166 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
167 >    } else {
168 >      sprintf( painCave.errMsg,
169 >               "--refsele must set when --gxyz is used");
170 >      painCave.severity = OOPSE_ERROR;
171 >      painCave.isFatal = 1;
172 >      simError();  
173      }
174 +  } else if (args_info.p2_given) {
175 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
176 +  } else if (args_info.scd_given) {
177 +      if (batchMode) {
178 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
179 +            args_info.begin_arg, args_info.end_arg);
180 +      } else{
181 +          std::string sele3 = args_info.sele3_arg;
182 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
183 +      }
184 +  }else if (args_info.density_given) {
185 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
186 +  }
187      
188 +  if (args_info.output_given) {
189 +    analyser->setOutputName(args_info.output_arg);
190 +  }
191 +  if (args_info.step_given) {
192 +    analyser->setStep(args_info.step_arg);
193 +  }
194  
195 <    if (args_info.output_given) {
170 <        rdf->setOutputName(args_info.output_arg);
171 <    }
195 >  analyser->process();
196  
197 <    if (args_info.step_given) {
198 <        rdf->setStep(args_info.step_arg);
175 <    }
197 >  delete analyser;    
198 >  delete info;
199  
200 <    rdf->process();
178 <
179 <    delete rdf;    
180 <    delete info;
181 <
182 <    return 0;  
200 >  return 0;  
201   }
202  

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