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root/group/trunk/OOPSE-1.0/utils/sysbuilder/simpleBuilder.cpp
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Comparing trunk/OOPSE-1.0/utils/sysbuilder/simpleBuilder.cpp (file contents):
Revision 1435 by tim, Thu Jul 29 18:16:16 2004 UTC vs.
Revision 1436 by tim, Thu Jul 29 19:12:00 2004 UTC

# Line 29 | Line 29 | int main( int argc, char* argv[]){
29    string inputFileName;
30    string outPrefix;
31    string outMdFileName;
32 +  string outInitFileName;
33    SimInfo* oldInfo;
34    SimSetup* oldSimSetup;
35    BaseLattice* simpleLat;
# Line 50 | Line 51 | int main( int argc, char* argv[]){
51    // parse command line arguments
52    if (cmdline_parser (argc, argv, &args_info) != 0)
53      exit(1) ;
54 +  
55 +  density = args_info.density_arg;
56  
54 –  //process density
55 –  if(!args_info.density_given && !args_info.ndensity_given){
56 –    cerr << "SimpleBuilder Error: density or number density must be given" << endl;
57 –    cmdline_parser_print_help();
58 –    exit(1);
59 –  }
60 –  else if(args_info.density_given){
61 –    if( args_info.ndensity_given)
62 –      cerr << "SimpleBuilder Warning: both of density and number density are given, use density" << endl;
63 –    
64 –    density = args_info.density_arg;
65 –  }
66 –  else if(args_info.ndensity_given){
67 –    //convert number density to density
68 –  }
69 –
70 –
57    //get lattice type
58    latticeType = UpperCase(args_info.latticetype_arg);
59    if(!LatticeFactory::getInstance()->hasLatticeCreator(latticeType)){
# Line 104 | Line 90 | int main( int argc, char* argv[]){
90      exit(1);
91    }
92  
107 –  //determine the output file names
93    
109 –  if (args_info.output_given){
110 –    outPrefix = args_info.output_arg;
111 –  }
112 –  else
113 –    outPrefix = getPrefix(inputFileName.c_str()) + "_" + latticeType;
114 –  
115 –  outMdFileName = outPrefix + ".md";
116 –
94    //parse md file and set up the system
95    oldInfo = new SimInfo;
96    if(oldInfo == NULL){
# Line 161 | Line 138 | int main( int argc, char* argv[]){
138    numMol = nx * ny * nz * numMolPerCell;
139  
140    if (oldInfo->n_mol != numMol){
141 <    //creat new .md file on fly which corrects the number of molecule
141 >
142 >    outPrefix = getPrefix(inputFileName.c_str()) + "_" + latticeType;
143 >    outMdFileName = outPrefix + ".md";
144 >
145 >    //creat new .md file on fly which corrects the number of molecule    
146      createMdFile(inputFileName, outMdFileName, numMol);
147      cerr << "SimpleBuilder Error: the number of molecule and the density are not matched" <<endl;
148      cerr << "A new .md file: " << outMdFileName << " is generated, use it to rerun the simpleBuilder" << endl;
149      exit(1);
150    }
151 <
151 >  
152 >  //determine the output file names  
153 >  if (args_info.output_given)
154 >    outInitFileName = args_info.output_arg;
155 >  else
156 >    outInitFileName = getPrefix(inputFileName.c_str())  + ".in";
157 >  
158 >  
159    //allocat memory for storing pos, vel and etc
160    oldInfo->getConfiguration()->createArrays(oldInfo->n_atoms);
161    for (int i = 0; i < oldInfo->n_atoms; i++)
# Line 214 | Line 202 | int main( int argc, char* argv[]){
202    }
203  
204    //create dumpwriter and write out the coordinates
205 +  oldInfo->finalName = outInitFileName;
206    writer = new DumpWriter( oldInfo );
207    if(writer == NULL){
208      cerr << "error in creating DumpWriter" << endl;
209      exit(1);    
210    }
211    writer->writeFinal(0);
212 <  
212 >  cout << "new initial configuration file: " << outInitFileName <<" is generated." << endl;
213    //delete objects
214  
215    //delete oldInfo and oldSimSetup

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