| 146 |
|
void fastForward( char* stopText, char* searchOwner ); |
| 147 |
|
|
| 148 |
|
}; |
| 149 |
+ |
class EAM_FF : public ForceFields{ |
| 150 |
|
|
| 151 |
+ |
public: |
| 152 |
+ |
EAM_FF(); |
| 153 |
+ |
virtual ~EAM_FF(); |
| 154 |
+ |
|
| 155 |
+ |
|
| 156 |
+ |
void readParams(); |
| 157 |
+ |
void cleanMe( void ); |
| 158 |
+ |
|
| 159 |
+ |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
| 160 |
+ |
void initializeBonds( int nBonds, Bond** bondArray, |
| 161 |
+ |
bond_pair* the_bonds ); |
| 162 |
+ |
void initializeBends( int nBends, Bend** bendArray, |
| 163 |
+ |
bend_set* the_bends ); |
| 164 |
+ |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
| 165 |
+ |
torsion_set* the_torsions ); |
| 166 |
+ |
|
| 167 |
+ |
void initForceField( int ljMixRule ); |
| 168 |
+ |
|
| 169 |
+ |
private: |
| 170 |
+ |
|
| 171 |
+ |
void fastForward( char* stopText, char* searchOwner ); |
| 172 |
+ |
|
| 173 |
+ |
}; |
| 174 |
+ |
|
| 175 |
|
#endif |
| 176 |
|
|