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root/group/trunk/OOPSE-4/src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp
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Comparing trunk/OOPSE-4/src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp (file contents):
Revision 2352 by chuckv, Tue Oct 11 21:57:22 2005 UTC vs.
Revision 2574 by chuckv, Thu Jan 19 22:54:23 2006 UTC

# Line 105 | Line 105 | int main(int argc, char *argv []) {
105    
106    DumpWriter *writer;
107    
108 <  // parse command line arguments
108 >  // Parse Command Line Arguments
109    if (cmdline_parser(argc, argv, &args_info) != 0)
110      exit(1);
111    
# Line 168 | Line 168 | int main(int argc, char *argv []) {
168    
169    
170    /*determine the output file names*/
171 <  if (args_info.output_given)
171 >  if (args_info.output_given){
172      outInitFileName = args_info.output_arg;
173 <  else
173 >  }else{
174      outInitFileName = getPrefix(inputFileName.c_str()) + ".in";
175 <  
175 >  }
176    
177          
178    
# Line 185 | Line 185 | int main(int argc, char *argv []) {
185    nanoparticle = new sphericalNanoparticle(particleRadius,latticeConstant);
186    /* Build a nanoparticle to see how many sites are there */
187    numSites = new int[nComponents]
188 <  nanoparticle.getNMol(numSites);
188 >  int numSites = nanoparticle.getNMol(simpleLat);
189    
190 <  numMol = new int[nComponents];
190 >
191    /* Random particle is the default case*/
192    if (!args_info.ShellRadius_given){
193      std::cout << "Creating a random nanoparticle" << std::endl;

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