ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp
(Generate patch)

Comparing trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 1994 by tim, Thu Feb 10 18:14:03 2005 UTC vs.
Revision 2984 by gezelter, Wed Aug 30 21:04:04 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 43 | Line 43
43   #include <fstream>
44   #include <string>
45  
46 – #include "applications/staticProps/StaticPropsCmd.h"
46   #include "brains/Register.hpp"
47   #include "brains/SimCreator.hpp"
48   #include "brains/SimInfo.hpp"
49   #include "io/DumpReader.hpp"
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/RippleOP.hpp"
60 + #include "applications/staticProps/SCDOrderParameter.hpp"
61 + #include "applications/staticProps/DensityPlot.hpp"
62 + #include "applications/staticProps/RhoZ.hpp"
63 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
64 + #include "applications/staticProps/Hxy.hpp"
65 + #endif
66 +
67   using namespace oopse;
68  
69   int main(int argc, char* argv[]){
70    
71 <    //register force fields
72 <    registerForceFields();
71 >  //register force fields
72 >  registerForceFields();
73  
74 <    gengetopt_args_info args_info;
74 >  gengetopt_args_info args_info;
75  
76 <    //parse the command line option
77 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
78 <        exit(1) ;
79 <    }
76 >  //parse the command line option
77 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
78 >    exit(1) ;
79 >  }
80  
81  
82 <    //get the dumpfile name and meta-data file name
83 <    std::string dumpFileName = args_info.input_arg;
82 >  //get the dumpfile name and meta-data file name
83 >  std::string dumpFileName = args_info.input_arg;
84  
85 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
85 >    
86 >  std::string sele1;
87 >  std::string sele2;
88  
89 +  if (args_info.sele1_given) {
90 +    sele1 = args_info.sele1_arg;
91 +  }else {
92 +    char*  sele1Env= getenv("OOPSE_SELE1");
93 +    if (sele1Env) {
94 +      sele1 = sele1Env;
95 +    }else if (!args_info.scd_given) {
96 +      sprintf( painCave.errMsg,
97 +               "neither --sele1 option nor $OOPSE_SELE1 is set");
98 +      painCave.severity = OOPSE_ERROR;
99 +      painCave.isFatal = 1;
100 +      simError();
101 +    }
102 +  }
103      
104 <    //parse md file and set up the system
105 <    SimCreator creator;
106 <    SimInfo* info = creator.createSim(mdFileName, false);
104 >  if (args_info.sele2_given) {
105 >    sele2 = args_info.sele2_arg;
106 >  }else {
107 >    char* sele2Env = getenv("OOPSE_SELE2");
108 >    if (sele2Env) {
109 >      sele2 = sele2Env;            
110 >    } else if (args_info.density_given) {
111 >      sele2 = "select all";
112 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
113 >      sprintf( painCave.errMsg,
114 >               "neither --sele2 option nor $OOPSE_SELE2 is set");
115 >      painCave.severity = OOPSE_ERROR;
116 >      painCave.isFatal = 1;
117 >      simError();        
118 >    }
119 >  }
120  
121 +  bool batchMode;
122 +  if (args_info.scd_given){
123 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
124 +        batchMode = false;
125 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
126 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
127 +            sprintf( painCave.errMsg,
128 +                     "below conditions are not satisfied:\n"
129 +                     "0 <= begin && 0<= end && begin <= end-2\n");
130 +            painCave.severity = OOPSE_ERROR;
131 +            painCave.isFatal = 1;
132 +            simError();                    
133 +        }
134 +        batchMode = true;        
135 +    } else{
136 +        sprintf( painCave.errMsg,
137 +                 "either --sele1, --sele2, --sele3 are specified,"
138 +                 " or --molname, --begin, --end are specified\n");
139 +        painCave.severity = OOPSE_ERROR;
140 +        painCave.isFatal = 1;
141 +        simError();        
142 +    
143 +    }
144 +  }
145  
146 <    std::string sele1;
147 <    std::string sele2;
146 >  //parse md file and set up the system
147 >  SimCreator creator;
148 >  SimInfo* info = creator.createSim(dumpFileName);
149  
150 <    if (args_info.sele1_given) {
151 <        sele1 = args_info.sele1_arg;
152 <    }else {
150 >  RealType maxLen;
151 >  if (args_info.length_given) {
152 >    maxLen = args_info.length_arg;
153 >  } else {
154 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
155 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
156 >  }    
157  
158 +  StaticAnalyser* analyser;
159 +  if (args_info.gofr_given){
160 +    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
161 +  } else if (args_info.r_theta_given) {
162 +    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
163 +  } else if (args_info.r_omega_given) {
164 +    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
165 +  } else if (args_info.theta_omega_given) {
166 +    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
167 +  } else if (args_info.gxyz_given) {
168 +    if (args_info.refsele_given) {
169 +      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
170 +    } else {
171 +      sprintf( painCave.errMsg,
172 +               "--refsele must set when --gxyz is used");
173 +      painCave.severity = OOPSE_ERROR;
174 +      painCave.isFatal = 1;
175 +      simError();  
176      }
177 <    if (args_info.sele1_given) {
178 <        sele1 = args_info.sele1_arg;
179 <    }else {
180 <
181 <    }
177 >  } else if (args_info.p2_given) {
178 >      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
179 >  }    else if (args_info.rp2_given){
180 >      analyser = new RippleOP(info, dumpFileName, sele1, sele2);
181 > }else if (args_info.scd_given) {
182 >      if (batchMode) {
183 >          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
184 >            args_info.begin_arg, args_info.end_arg);
185 >      } else{
186 >          std::string sele3 = args_info.sele3_arg;
187 >          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
188 >      }
189 >  }else if (args_info.density_given) {
190 >      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
191 >  } else if (args_info.slab_density_given) {
192 >      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
193 >      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
194 > #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
195 >  }else if (args_info.hxy_given) {
196 >    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
197 > #endif
198 >  }
199      
200 <    GofR rdf(info, dumpFileName, sele1, sele2, args_info.length_arg);
200 >  if (args_info.output_given) {
201 >    analyser->setOutputName(args_info.output_arg);
202 >  }
203 >  if (args_info.step_given) {
204 >    analyser->setStep(args_info.step_arg);
205 >  }
206  
207 <    if (args_info.nbins_given) {
96 <        rdf.setNBins(args_info.nbins_arg);
97 <    }
207 >  analyser->process();
208  
209 <    rdf.process();
210 <    
101 <    delete info;
209 >  delete analyser;    
210 >  delete info;
211  
212 <    return 0;  
212 >  return 0;  
213   }
214  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines