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 |
|
|