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root/group/trunk/OOPSE/libmdtools/EAM_FF.cpp
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Comparing trunk/OOPSE/libmdtools/EAM_FF.cpp (file contents):
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC vs.
Revision 952 by tim, Fri Jan 16 21:55:39 2004 UTC

# Line 267 | Line 267 | void EAM_FF::calcRcut( void ){
267  
268   void EAM_FF::calcRcut( void ){
269    
270 <  #ifdef IS_MPI
270 > #ifdef IS_MPI
271    double tempEamRcut = eamRcut;
272    MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX,
273                   MPI_COMM_WORLD);
274   #endif  //is_mpi
275 <  entry_plug->setRcut(eamRcut);
275 >  entry_plug->setDefaultRcut(eamRcut);
276   }
277  
278  
# Line 449 | Line 449 | void EAM_FF::readParams( void ){
449    int isDipole = 0;
450    int isSSD = 0;
451    int isGB = 0;
452 <  int isEAM= 1;
452 >  int isEAM = 1;
453 >  int isCharge = 0;
454    double dipole = 0.0;
455 +  double charge = 0.0;
456    double eamSigma = 0.0;
457    double eamEpslon = 0.0;
458    
# Line 465 | Line 467 | void EAM_FF::readParams( void ){
467                   &isDipole,
468                   &isGB,
469                   &isEAM,
470 +                 &isCharge,
471                   &eamEpslon,
472                   &eamSigma,
473 +                 &charge,
474                   &dipole,
475                   &isError );
476        if( isError ){

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