--- trunk/OOPSE/libmdtools/LJFF.cpp 2003/10/28 16:03:37 829 +++ trunk/OOPSE/libmdtools/LJFF.cpp 2004/05/12 20:14:09 1172 @@ -162,7 +162,7 @@ LJFF::LJFF(){ // generate the force file name strcpy( fileName, "LJFF.frc" ); - fprintf( stderr,"Trying to open %s\n", fileName ); + // fprintf( stderr,"Trying to open %s\n", fileName ); // attempt to open the file in the current directory first. @@ -331,7 +331,7 @@ void LJFF::readParams( void ){ MPIcheckPoint(); headAtomType = new LinkedAtomType; - recieveFrcStruct( &info, mpiAtomStructType ); + receiveFrcStruct( &info, mpiAtomStructType ); while( !info.last ){ @@ -341,7 +341,7 @@ void LJFF::readParams( void ){ MPIcheckPoint(); - recieveFrcStruct( &info, mpiAtomStructType ); + receiveFrcStruct( &info, mpiAtomStructType ); } } #endif // is_mpi @@ -356,6 +356,8 @@ void LJFF::readParams( void ){ int isSSD = 0; int isGB = 0; int isEAM = 0; + int isCharge = 0; + double charge = 0.0; double dipole = 0.0; currentAtomType = headAtomType; @@ -369,8 +371,10 @@ void LJFF::readParams( void ){ &isDipole, &isGB, &isEAM, + &isCharge, &(currentAtomType->epslon), &(currentAtomType->sigma), + &charge, &dipole, &isError ); if( isError ){ @@ -414,10 +418,7 @@ void LJFF::initializeAtoms( int nAtoms, Atom** the_ato } the_atoms[i]->setMass( currentAtomType->mass ); - the_atoms[i]->setEpslon( currentAtomType->epslon ); - the_atoms[i]->setSigma( currentAtomType->sigma ); the_atoms[i]->setIdent( currentAtomType->ident ); - the_atoms[i]->setLJ(); if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; }