--- trunk/OOPSE/libmdtools/LJFF.cpp 2003/06/20 20:29:36 561 +++ trunk/OOPSE/libmdtools/LJFF.cpp 2003/10/28 16:03:37 829 @@ -1,6 +1,6 @@ -#include -#include -#include +#include +#include +#include #include using namespace std; @@ -123,7 +123,6 @@ LJFF::LJFF(){ char* ffPath_env = "FORCE_PARAM_PATH"; char* ffPath; char temp[200]; - char errMsg[1000]; headAtomType = NULL; currentAtomType = NULL; @@ -249,7 +248,6 @@ void LJFF::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; @@ -357,6 +355,7 @@ void LJFF::readParams( void ){ int isDipole = 0; int isSSD = 0; int isGB = 0; + int isEAM = 0; double dipole = 0.0; currentAtomType = headAtomType; @@ -369,6 +368,7 @@ void LJFF::readParams( void ){ &isSSD, &isDipole, &isGB, + &isEAM, &(currentAtomType->epslon), &(currentAtomType->sigma), &dipole, @@ -402,8 +402,6 @@ void LJFF::initializeAtoms( int nAtoms, Atom** the_ato // initialize the atoms - Atom* thisAtom; - for( i=0; ifind( the_atoms[i]->getType() );