--- trunk/OOPSE/libmdtools/EAM_FF.cpp 2003/10/28 16:03:37 829 +++ trunk/OOPSE/libmdtools/EAM_FF.cpp 2004/01/22 17:34:20 976 @@ -267,12 +267,12 @@ 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); #endif //is_mpi - entry_plug->setRcut(eamRcut); + entry_plug->setDefaultRcut(eamRcut); } @@ -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 ){