--- trunk/OOPSE/libmdtools/EAM_FF.cpp 2003/08/08 21:22:37 673 +++ trunk/OOPSE/libmdtools/EAM_FF.cpp 2003/11/10 21:50:36 859 @@ -1,6 +1,6 @@ -#include -#include -#include +#include +#include +#include #include using namespace std; @@ -30,10 +30,10 @@ namespace EAM_NS{ double mass; double lattice_constant; double eam_drho; // The distance between each of the points indexed by rho. + double eam_rcut; // The cutoff radius for eam. double eam_dr; // The distance between each of the rho points. int eam_nrho; // Number of points indexed by rho int eam_nr; // The number of points based on r (Both Phi(r) and Rho(r)). - double eam_rcut; // The cutoff radius for eam. int eam_ident; // Atomic number int ident; int last; // 0 -> default @@ -76,8 +76,6 @@ namespace EAM_NS{ void add( atomStruct &info, double *the_eam_rvals, double *the_eam_rhovals,double *the_eam_Frhovals ){ - int i; - // check for duplicates if( !strcmp( info.name, name ) ){ @@ -164,7 +162,6 @@ EAM_FF::EAM_FF(){ char* ffPath_env = "FORCE_PARAM_PATH"; char* ffPath; char temp[200]; - char errMsg[1000]; headAtomType = NULL; currentAtomType = NULL; @@ -182,7 +179,7 @@ EAM_FF::EAM_FF(){ // Init the atomStruct mpi type atomStruct atomProto; // mpiPrototype - int atomBC[3] = {15,4,6}; // block counts + int atomBC[3] = {15,5,5}; // block counts MPI_Aint atomDspls[3]; // displacements MPI_Datatype atomMbrTypes[3]; // member mpi types @@ -275,7 +272,7 @@ void EAM_FF::calcRcut( void ){ MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD); #endif //is_mpi - entry_plug->setRcut(eamRcut); + entry_plug->setDefaultRcut(eamRcut); } @@ -305,7 +302,6 @@ void EAM_FF::readParams( void ){ info.last = 1; // initialize last to have the last set. // if things go well, last will be set to 0 - int i; int identNum; double *eam_rvals; // Z of r values double *eam_rhovals; // rho of r values @@ -535,9 +531,6 @@ void EAM_FF::initializeAtoms( int nAtoms, Atom** the_a // initialize the atoms - - Atom* thisAtom; - for( i=0; ifind( the_atoms[i]->getType() );