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root/group/trunk/OOPSE/utils/nanoBuilder.cpp
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Comparing trunk/OOPSE/utils/nanoBuilder.cpp (file contents):
Revision 591 by chuckv, Thu Jul 10 19:53:50 2003 UTC vs.
Revision 592 by gezelter, Fri Jul 11 14:49:17 2003 UTC

# Line 14 | Line 14
14   #include "sysBuild.hpp"
15   #include "nanoBuilder.hpp"
16  
17 –
18 –
17   nanoBuilder::nanoBuilder(int thisIsRandom, int thisHasVacancies,
18                           int thisLatticeType, double thisParticleRadius,
19                           double thisCoreRadius, double thisVacancyFraction,
# Line 26 | Line 24 | nanoBuilder::nanoBuilder(int thisIsRandom, int thisHas
24    int Errors;
25    int foundCore,foundShell;
26    int i;
27 <
27 >  
28    //Zero variables
29    particleRadius = 0.0;
30    coreRadius = 0.0;
# Line 200 | Line 198 | int nanoBuilder::buildNanoParticle( void ){
198    double *rz;
199    double pos[3];
200    double A[3][3];
201 <  double HmatI[9];
201 >  double HmatI[3][3];
202    
203    int nCellSites;
204    int iref;
# Line 212 | Line 210 | int nanoBuilder::buildNanoParticle( void ){
210    int nShellAtomCounter = 0;
211    int hasError;
212  
213 <  int i;
213 >  int i, j;
214  
215    int interfaceIndex = 0;
216    double dist;
# Line 223 | Line 221 | int nanoBuilder::buildNanoParticle( void ){
221    DumpWriter* writer;
222    SimInfo* simnfo;
223  
224 <  Lattice::Lattice *myLattice;
225 <  MoLocator::MoLocator *coreLocate;
226 <  MoLocator::MoLocator *shellLocate;
224 >  Lattice *myLattice;
225 >  MoLocator *coreLocate;
226 >  MoLocator *shellLocate;
227  
228  
229    Atom** atoms;
# Line 356 | Line 354 | int nanoBuilder::buildNanoParticle( void ){
354  
355    //      shellLocate.placeMol(pos, A, moleculeVector,shellAtomCount);
356  
357 <  for (i=0;i<9;i++) simnfo->Hmat[i] = 0;
358 <  simnfo->Hmat[0] = 1;
359 <  simnfo->Hmat[4] = 1;
362 <  simnfo->Hmat[8] = 1;
357 >  for (i=0;i<3;i++)
358 >    for (j=0; j<3; j++)
359 >      simnfo->Hmat[i][j] = 0.0;
360  
361 +  simnfo->Hmat[0][0] = 1.0;
362 +  simnfo->Hmat[1][1] = 1.0;
363 +  simnfo->Hmat[2][2] = 1.0;
364 +  
365    // set up the SimInfo object
366 +
367    simnfo = new SimInfo();
368    simnfo->n_atoms = nAtoms;
367 –
369    
370    sprintf( simnfo->sampleName, "%s.dump", bsInfo.outPrefix );
371    sprintf( simnfo->finalName, "%s.init", bsInfo.outPrefix );

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