75 |
|
virtual void initForceField( int ljMixRule ) = 0; |
76 |
|
|
77 |
|
virtual void calcRcut( void ); |
78 |
+ |
virtual void setRcut( double LJrcut ); |
79 |
|
virtual void doForces( int calcPot, int calcStress ); |
80 |
|
|
81 |
|
void setFortranForceLoop( doForceLoop_TD fsub ){ |
184 |
|
|
185 |
|
void readParams(); |
186 |
|
void cleanMe( void ); |
186 |
– |
|
187 |
|
void initializeAtoms( int nAtoms, Atom** atomArray ); |
188 |
|
void initializeBonds( int nBonds, Bond** bondArray, |
189 |
|
bond_pair* the_bonds ); |
191 |
|
bend_set* the_bends ); |
192 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
193 |
|
torsion_set* the_torsions ); |
194 |
– |
|
194 |
|
void initForceField( int ljMixRule ); |
195 |
|
|
196 |
|
private: |
197 |
|
|
198 |
|
void fastForward( char* stopText, char* searchOwner ); |
199 |
+ |
void sectionSearch( char* secHead, char* stopText, char* searchOwner ); |
200 |
+ |
|
201 |
|
}; |
202 |
|
|
203 |
|
#endif |