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root/group/trunk/OOPSE/utils/sysbuilder/nanoBuilder.cpp
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Comparing trunk/OOPSE/utils/sysbuilder/nanoBuilder.cpp (file contents):
Revision 678 by chuckv, Mon Aug 11 22:12:31 2003 UTC vs.
Revision 700 by chuckv, Mon Aug 18 20:59:47 2003 UTC

# Line 18 | Line 18 | nanoBuilder::nanoBuilder(int &hasError){
18    int Errors;
19    int foundCore,foundShell;
20    int i;
21 +
22 +
23    
24    //Zero variables
25    particleRadius = 0.0;
# Line 214 | Line 216 | int nanoBuilder::buildNanoParticle( void ){
216  
217    DumpWriter* writer;
218    SimInfo* simnfo;
219 +  SimState* theConfig;
220  
221    Lattice *myLattice;
222    MoLocator *coreLocate;
# Line 322 | Line 325 | int nanoBuilder::buildNanoParticle( void ){
325    }
326  
327  
328 <  Atom::createArrays( nAtoms );
326 <  atoms = new Atom*[nAtoms];
328 >  // set up the SimInfo object
329  
330 +  simnfo = new SimInfo();
331 +  simnfo->n_atoms = nAtoms;
332 +
333 +  theConfig = simnfo->getConfiguration();
334 +  theConfig->createArrays( nAtoms );
335 +  simnfo->atoms = new Atom*[nAtoms];
336 +  atoms = simnfo->atoms;
337  
338  
339    shesActualSizetoMe = 0;
# Line 335 | Line 344 | int nanoBuilder::buildNanoParticle( void ){
344        orientationMunger( A );
345        if( moleculeVector[i].isCore){
346          nCoreAtomCounter += nCoreModelAtoms;
347 <        coreLocate->placeMol(moleculeVector[i].pos,A,atoms,nShellAtomCounter);
347 >        coreLocate->placeMol(moleculeVector[i].pos,A,atoms,nShellAtomCounter, theConfig);
348        }
349        else {
350          nShellAtomCounter += nShellModelAtoms;
351 <        shellLocate->placeMol(moleculeVector[i].pos,A,atoms,nCoreAtomCounter);
351 >        shellLocate->placeMol(moleculeVector[i].pos,A,atoms,nCoreAtomCounter, theConfig);
352        }
353        shesActualSizetoMe++;
354      }
# Line 356 | Line 365 | int nanoBuilder::buildNanoParticle( void ){
365    simnfo->Hmat[1][1] = 1.0;
366    simnfo->Hmat[2][2] = 1.0;
367    
359 –  // set up the SimInfo object
368  
361 –  simnfo = new SimInfo();
362 –  simnfo->n_atoms = nAtoms;
369    
370    sprintf( simnfo->sampleName, "%s.dump", bsInfo.outPrefix );
371    sprintf( simnfo->finalName, "%s.init", bsInfo.outPrefix );
372  
367 –  simnfo->atoms = atoms;
368 –  
373    // set up the writer and write out
374    
375    writer = new DumpWriter( simnfo );

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