77 |
|
virtual void calcRcut( void ); |
78 |
|
virtual void doForces( int calcPot, int calcStress ); |
79 |
|
|
80 |
< |
void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
80 |
> |
void setFortranForceLoop( doForceLoop_TD fsub ){ |
81 |
|
fortranForceLoop = fsub; |
82 |
|
} |
83 |
|
|
84 |
|
protected: |
85 |
|
|
86 |
|
void initFortran( int ljMixPolicy, int useReactionField ); |
87 |
< |
void (*fortranForceLoop) doForceLoopList; |
87 |
> |
doForceLoop_TD fortranForceLoop; |
88 |
|
|
89 |
|
FILE *frcFile; |
90 |
|
SimInfo* entry_plug; |
175 |
|
double eamRcut; |
176 |
|
}; |
177 |
|
|
178 |
+ |
class WATER : public ForceFields{ |
179 |
+ |
|
180 |
+ |
public: |
181 |
+ |
WATER(); |
182 |
+ |
virtual ~WATER(); |
183 |
+ |
|
184 |
+ |
void readParams(); |
185 |
+ |
void cleanMe( void ); |
186 |
+ |
|
187 |
+ |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
188 |
+ |
void initializeBonds( int nBonds, Bond** bondArray, |
189 |
+ |
bond_pair* the_bonds ); |
190 |
+ |
void initializeBends( int nBends, Bend** bendArray, |
191 |
+ |
bend_set* the_bends ); |
192 |
+ |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
193 |
+ |
torsion_set* the_torsions ); |
194 |
+ |
|
195 |
+ |
void initForceField( int ljMixRule ); |
196 |
+ |
|
197 |
+ |
private: |
198 |
+ |
|
199 |
+ |
void fastForward( char* stopText, char* searchOwner ); |
200 |
+ |
}; |
201 |
+ |
|
202 |
|
#endif |
203 |
|
|