--- trunk/OOPSE/libmdtools/EAM_FF.cpp 2003/11/10 21:50:36 859 +++ trunk/OOPSE/libmdtools/EAM_FF.cpp 2004/04/12 20:32:20 1097 @@ -267,7 +267,7 @@ void EAM_FF::calcRcut( void ){ void EAM_FF::calcRcut( void ){ - #ifdef IS_MPI +#ifdef IS_MPI double tempEamRcut = eamRcut; MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD); @@ -407,7 +407,7 @@ void EAM_FF::readParams( void ){ MPIcheckPoint(); headAtomType = new LinkedAtomType; - recieveFrcStruct( &info, mpiAtomStructType ); + receiveFrcStruct( &info, mpiAtomStructType ); while( !info.last ){ @@ -433,7 +433,7 @@ void EAM_FF::readParams( void ){ MPIcheckPoint(); - recieveFrcStruct( &info, mpiAtomStructType ); + receiveFrcStruct( &info, mpiAtomStructType ); } @@ -449,8 +449,10 @@ void EAM_FF::readParams( void ){ int isDipole = 0; int isSSD = 0; int isGB = 0; - int isEAM= 1; + int isEAM = 1; + int isCharge = 0; double dipole = 0.0; + double charge = 0.0; double eamSigma = 0.0; double eamEpslon = 0.0; @@ -465,8 +467,10 @@ void EAM_FF::readParams( void ){ &isDipole, &isGB, &isEAM, + &isCharge, &eamEpslon, &eamSigma, + &charge, &dipole, &isError ); if( isError ){ @@ -544,11 +548,9 @@ void EAM_FF::initializeAtoms( int nAtoms, Atom** the_a the_atoms[i]->setMass( currentAtomType->mass ); the_atoms[i]->setIdent( currentAtomType->ident ); - the_atoms[i]->setEAM(); - the_atoms[i]->setEamRcut( currentAtomType->eam_rcut); if (eamRcut < currentAtomType->eam_rcut) eamRcut = currentAtomType->eam_rcut; - + } }