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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 2010 by tim, Sun Feb 13 20:05:42 2005 UTC vs.
Revision 2242 by tim, Fri May 27 21:11:24 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.scd_given && !args_info.density_given)  {
108 >      sprintf( painCave.errMsg,
109                 "neither --sele2 option nor $OOPSE_SELE2 is set");
110 +      painCave.severity = OOPSE_ERROR;
111 +      painCave.isFatal = 1;
112 +      simError();        
113 +    }
114 +  }
115 +
116 +  bool batchMode;
117 +  if (args_info.scd_given){
118 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
119 +        batchMode = false;
120 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
121 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
122 +            sprintf( painCave.errMsg,
123 +                     "below conditions are not satisfied:\n"
124 +                     "0 <= begin && 0<= end && begin <= end-2\n");
125              painCave.severity = OOPSE_ERROR;
126              painCave.isFatal = 1;
127 <            simError();        
127 >            simError();                    
128          }
129 <    }
130 <
131 <    //parse md file and set up the system
132 <    SimCreator creator;
133 <    SimInfo* info = creator.createSim(mdFileName, false);
134 <
135 <    double maxLen;
136 <    if (args_info.length_given) {
118 <        maxLen = args_info.length_arg;
119 <    } else {
120 <        double rcut;
121 <        double rsw;
122 <        info->getCutoff(rcut, rsw);
123 <        maxLen = rcut + rsw;        
124 <    }
129 >        batchMode = true;        
130 >    } else{
131 >        sprintf( painCave.errMsg,
132 >                 "either --sele1, --sele2, --sele3 are specified,"
133 >                 " or --molname, --begin, --end are specified\n");
134 >        painCave.severity = OOPSE_ERROR;
135 >        painCave.isFatal = 1;
136 >        simError();        
137      
126 –
127 –    RadialDistrFunc* rdf;
128 –    if (args_info.gofr_given){
129 –        GofR* r = new GofR(info, dumpFileName, sele1, sele2);
130 –        
131 –        r->setNRBins(args_info.nrbins_arg);            
132 –        r->setLength(maxLen);
133 –        
134 –        rdf = r;
135 –    } else if (args_info.r_theta_given) {
136 –        GofRTheta* rTheta = new GofRTheta(info, dumpFileName, sele1, sele2);
137 –          
138 –        rTheta->setNRBins(args_info.nrbins_arg);            
139 –        rTheta->setLength(maxLen);      
140 –        rTheta->setNAngleBins(args_info.nanglebins_arg);
141 –
142 –        
143 –        rdf = rTheta;
138      }
139 <    else if (args_info.r_omega_given) {
146 <        GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2);
139 >  }
140  
141 <      
142 <        rOmega->setNRBins(args_info.nrbins_arg);            
143 <        rOmega->setLength(maxLen);
151 <        rOmega->setNAngleBins(args_info.nanglebins_arg);
141 >  //parse md file and set up the system
142 >  SimCreator creator;
143 >  SimInfo* info = creator.createSim(mdFileName);
144  
145 <        rdf = rOmega;    
146 <    } else if (args_info.theta_omega_given) {
147 <        GofAngle2* rAngle2 = new GofAngle2(info, dumpFileName, sele1, sele2);
148 <        rAngle2->setNAngleBins(args_info.nanglebins_arg);
145 >  double maxLen;
146 >  if (args_info.length_given) {
147 >    maxLen = args_info.length_arg;
148 >  } else {
149 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
150 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
151 >  }    
152  
153 <        rdf = rAngle2;  
154 <    } else if (args_info.xyz_given) {
155 <
156 <        GofXyz* xyz = new GofXyz(info, dumpFileName, sele1, sele2);
157 <          
158 <        xyz->setNRBins(args_info.nrbins_arg);            
159 <        xyz->setLength(maxLen);
160 <
161 <        
162 <        rdf = xyz;
153 >  StaticAnalyser* analyser;
154 >  if (args_info.gofr_given){
155 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
156 >  } else if (args_info.r_theta_given) {
157 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
158 >  } else if (args_info.r_omega_given) {
159 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
160 >  } else if (args_info.theta_omega_given) {
161 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
162 >  } else if (args_info.gxyz_given) {
163 >    if (args_info.refsele_given) {
164 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
165 >    } else {
166 >      sprintf( painCave.errMsg,
167 >               "--refsele must set when --gxyz is used");
168 >      painCave.severity = OOPSE_ERROR;
169 >      painCave.isFatal = 1;
170 >      simError();  
171      }
172 +  } else if (args_info.p2_given) {
173 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
174 +  } else if (args_info.scd_given) {
175 +      if (batchMode) {
176 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
177 +            args_info.begin_arg, args_info.end_arg);
178 +      } else{
179 +          std::string sele3 = args_info.sele3_arg;
180 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
181 +      }
182 +  }else if (args_info.density_given) {
183 +      analyser= new DensityPlot(info, dumpFileName, sele1, maxLen, args_info.nrbins_arg);  
184 +  }
185      
186 +  if (args_info.output_given) {
187 +    analyser->setOutputName(args_info.output_arg);
188 +  }
189 +  if (args_info.step_given) {
190 +    analyser->setStep(args_info.step_arg);
191 +  }
192  
193 <    if (args_info.output_given) {
172 <        rdf->setOutputName(args_info.output_arg);
173 <    }
193 >  analyser->process();
194  
195 <    if (args_info.step_given) {
196 <        rdf->setStep(args_info.step_arg);
177 <    }
195 >  delete analyser;    
196 >  delete info;
197  
198 <    rdf->process();
180 <
181 <    delete rdf;    
182 <    delete info;
183 <
184 <    return 0;  
198 >  return 0;  
199   }
200  

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