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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 2751 by xsun, Fri May 12 21:34:43 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 + #include "applications/staticProps/Hxy.hpp"
63  
64   using namespace oopse;
65  
66   int main(int argc, char* argv[]){
67    
68 <    //register force fields
69 <    registerForceFields();
68 >  //register force fields
69 >  registerForceFields();
70  
71 <    gengetopt_args_info args_info;
71 >  gengetopt_args_info args_info;
72  
73 <    //parse the command line option
74 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
75 <        exit(1) ;
76 <    }
73 >  //parse the command line option
74 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
75 >    exit(1) ;
76 >  }
77  
78  
79 <    //get the dumpfile name and meta-data file name
80 <    std::string dumpFileName = args_info.input_arg;
79 >  //get the dumpfile name and meta-data file name
80 >  std::string dumpFileName = args_info.input_arg;
81  
82 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
82 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
83  
84      
85 <    std::string sele1;
86 <    std::string sele2;
85 >  std::string sele1;
86 >  std::string sele2;
87  
88 <    if (args_info.sele1_given) {
89 <        sele1 = args_info.sele1_arg;
90 <    }else {
91 <        char*  sele1Env= getenv("OOPSE_SELE1");
92 <        if (sele1Env) {
93 <            sele1 = sele1Env;
94 <        }else {
95 <            sprintf( painCave.errMsg,
88 >  if (args_info.sele1_given) {
89 >    sele1 = args_info.sele1_arg;
90 >  }else {
91 >    char*  sele1Env= getenv("OOPSE_SELE1");
92 >    if (sele1Env) {
93 >      sele1 = sele1Env;
94 >    }else if (!args_info.scd_given) {
95 >      sprintf( painCave.errMsg,
96                 "neither --sele1 option nor $OOPSE_SELE1 is set");
97 <            painCave.severity = OOPSE_ERROR;
98 <            painCave.isFatal = 1;
99 <            simError();
94 <        }
97 >      painCave.severity = OOPSE_ERROR;
98 >      painCave.isFatal = 1;
99 >      simError();
100      }
101 +  }
102      
103 <    if (args_info.sele2_given) {
104 <        sele2 = args_info.sele2_arg;
105 <    }else {
106 <        char* sele2Env = getenv("OOPSE_SELE2");
107 <        if (sele2Env) {
108 <            sele2 = sele2Env;            
109 <        } else {
110 <            sprintf( painCave.errMsg,
103 >  if (args_info.sele2_given) {
104 >    sele2 = args_info.sele2_arg;
105 >  }else {
106 >    char* sele2Env = getenv("OOPSE_SELE2");
107 >    if (sele2Env) {
108 >      sele2 = sele2Env;            
109 >    } else if (args_info.density_given) {
110 >      sele2 = "select all";
111 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
112 >      sprintf( painCave.errMsg,
113                 "neither --sele2 option nor $OOPSE_SELE2 is set");
114 +      painCave.severity = OOPSE_ERROR;
115 +      painCave.isFatal = 1;
116 +      simError();        
117 +    }
118 +  }
119 +
120 +  bool batchMode;
121 +  if (args_info.scd_given){
122 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
123 +        batchMode = false;
124 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
125 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
126 +            sprintf( painCave.errMsg,
127 +                     "below conditions are not satisfied:\n"
128 +                     "0 <= begin && 0<= end && begin <= end-2\n");
129              painCave.severity = OOPSE_ERROR;
130              painCave.isFatal = 1;
131 <            simError();        
131 >            simError();                    
132          }
133 +        batchMode = true;        
134 +    } else{
135 +        sprintf( painCave.errMsg,
136 +                 "either --sele1, --sele2, --sele3 are specified,"
137 +                 " or --molname, --begin, --end are specified\n");
138 +        painCave.severity = OOPSE_ERROR;
139 +        painCave.isFatal = 1;
140 +        simError();        
141 +    
142      }
143 +  }
144  
145 <    //parse md file and set up the system
146 <    SimCreator creator;
147 <    SimInfo* info = creator.createSim(mdFileName);
145 >  //parse md file and set up the system
146 >  SimCreator creator;
147 >  SimInfo* info = creator.createSim(mdFileName);
148  
149 <    double maxLen;
150 <    if (args_info.length_given) {
151 <        maxLen = args_info.length_arg;
152 <    } else {
153 <        Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
154 <        maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
155 <    }    
149 >  double maxLen;
150 >  if (args_info.length_given) {
151 >    maxLen = args_info.length_arg;
152 >  } else {
153 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
154 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
155 >  }    
156  
157 <    RadialDistrFunc* rdf;
158 <    if (args_info.gofr_given){
159 <        rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
160 <    } else if (args_info.r_theta_given) {
161 <        rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
162 <    } else if (args_info.r_omega_given) {
163 <        rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
164 <    } else if (args_info.theta_omega_given) {
165 <        rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
166 <    } else if (args_info.xyz_given) {
167 <        rdf= new GofXyz(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
157 >  StaticAnalyser* analyser;
158 >  if (args_info.gofr_given){
159 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
160 >  } else if (args_info.r_theta_given) {
161 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
162 >  } else if (args_info.r_omega_given) {
163 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
164 >  } else if (args_info.theta_omega_given) {
165 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
166 >  } else if (args_info.gxyz_given) {
167 >    if (args_info.refsele_given) {
168 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
169 >    } else {
170 >      sprintf( painCave.errMsg,
171 >               "--refsele must set when --gxyz is used");
172 >      painCave.severity = OOPSE_ERROR;
173 >      painCave.isFatal = 1;
174 >      simError();  
175      }
176 +  } else if (args_info.p2_given) {
177 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
178 +  } else if (args_info.scd_given) {
179 +      if (batchMode) {
180 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
181 +            args_info.begin_arg, args_info.end_arg);
182 +      } else{
183 +          std::string sele3 = args_info.sele3_arg;
184 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
185 +      }
186 +  }else if (args_info.density_given) {
187 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
188 +  } else if (args_info.slab_density_given) {
189 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
190 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
191 +  }else if (args_info.hxy_given) {
192 +      analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
193 +  }
194      
195 <    if (args_info.output_given) {
196 <        rdf->setOutputName(args_info.output_arg);
197 <    }
198 <    if (args_info.step_given) {
199 <        rdf->setStep(args_info.step_arg);
200 <    }
195 >  if (args_info.output_given) {
196 >    analyser->setOutputName(args_info.output_arg);
197 >  }
198 >  if (args_info.step_given) {
199 >    analyser->setStep(args_info.step_arg);
200 >  }
201  
202 <    rdf->process();
202 >  analyser->process();
203  
204 <    delete rdf;    
205 <    delete info;
204 >  delete analyser;    
205 >  delete info;
206  
207 <    return 0;  
207 >  return 0;  
208   }
209  

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