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root/OpenMD/trunk/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 326 by tim, Sun Feb 13 20:05:42 2005 UTC vs.
Revision 544 by tim, Fri May 27 04:41:34 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  
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();        
112 +    }
113 +  }
114 +
115 +  bool batchMode;
116 +  if (args_info.scd_given){
117 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
118 +        batchMode = false;
119 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
120 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
121 +            sprintf( painCave.errMsg,
122 +                     "below conditions are not satisfied:\n"
123 +                     "0 <= begin && 0<= end && begin <= end-2\n");
124              painCave.severity = OOPSE_ERROR;
125              painCave.isFatal = 1;
126 <            simError();        
126 >            simError();                    
127          }
128 <    }
129 <
130 <    //parse md file and set up the system
131 <    SimCreator creator;
132 <    SimInfo* info = creator.createSim(mdFileName, false);
133 <
134 <    double maxLen;
135 <    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 <    }
128 >        batchMode = true;        
129 >    } else{
130 >        sprintf( painCave.errMsg,
131 >                 "either --sele1, --sele2, --sele3 are specified,"
132 >                 " or --molname, --begin, --end are specified\n");
133 >        painCave.severity = OOPSE_ERROR;
134 >        painCave.isFatal = 1;
135 >        simError();        
136      
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;
137      }
138 <    else if (args_info.r_omega_given) {
146 <        GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2);
138 >  }
139  
140 <      
141 <        rOmega->setNRBins(args_info.nrbins_arg);            
142 <        rOmega->setLength(maxLen);
151 <        rOmega->setNAngleBins(args_info.nanglebins_arg);
140 >  //parse md file and set up the system
141 >  SimCreator creator;
142 >  SimInfo* info = creator.createSim(mdFileName);
143  
144 <        rdf = rOmega;    
145 <    } else if (args_info.theta_omega_given) {
146 <        GofAngle2* rAngle2 = new GofAngle2(info, dumpFileName, sele1, sele2);
147 <        rAngle2->setNAngleBins(args_info.nanglebins_arg);
144 >  double maxLen;
145 >  if (args_info.length_given) {
146 >    maxLen = args_info.length_arg;
147 >  } else {
148 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
149 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
150 >  }    
151  
152 <        rdf = rAngle2;  
153 <    } else if (args_info.xyz_given) {
154 <
155 <        GofXyz* xyz = new GofXyz(info, dumpFileName, sele1, sele2);
156 <          
157 <        xyz->setNRBins(args_info.nrbins_arg);            
158 <        xyz->setLength(maxLen);
159 <
160 <        
161 <        rdf = xyz;
152 >  StaticAnalyser* analyser;
153 >  if (args_info.gofr_given){
154 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
155 >  } else if (args_info.r_theta_given) {
156 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
157 >  } else if (args_info.r_omega_given) {
158 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
159 >  } else if (args_info.theta_omega_given) {
160 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
161 >  } else if (args_info.gxyz_given) {
162 >    if (args_info.refsele_given) {
163 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
164 >    } else {
165 >      sprintf( painCave.errMsg,
166 >               "--refsele must set when --gxyz is used");
167 >      painCave.severity = OOPSE_ERROR;
168 >      painCave.isFatal = 1;
169 >      simError();  
170      }
171 +  } else if (args_info.p2_given) {
172 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
173 +  } else if (args_info.scd_given) {
174 +      if (batchMode) {
175 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
176 +            args_info.begin_arg, args_info.end_arg);
177 +      } else{
178 +          std::string sele3 = args_info.sele3_arg;
179 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
180 +      }
181 +  }
182      
183 +  if (args_info.output_given) {
184 +    analyser->setOutputName(args_info.output_arg);
185 +  }
186 +  if (args_info.step_given) {
187 +    analyser->setStep(args_info.step_arg);
188 +  }
189  
190 <    if (args_info.output_given) {
172 <        rdf->setOutputName(args_info.output_arg);
173 <    }
190 >  analyser->process();
191  
192 <    if (args_info.step_given) {
193 <        rdf->setStep(args_info.step_arg);
177 <    }
192 >  delete analyser;    
193 >  delete info;
194  
195 <    rdf->process();
180 <
181 <    delete rdf;    
182 <    delete info;
183 <
184 <    return 0;  
195 >  return 0;  
196   }
197  

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