183 |
|
|
184 |
|
void readParams(); |
185 |
|
void cleanMe( void ); |
186 |
– |
|
186 |
|
void initializeAtoms( int nAtoms, Atom** atomArray ); |
187 |
|
void initializeBonds( int nBonds, Bond** bondArray, |
188 |
|
bond_pair* the_bonds ); |
190 |
|
bend_set* the_bends ); |
191 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
192 |
|
torsion_set* the_torsions ); |
194 |
– |
|
193 |
|
void initForceField( int ljMixRule ); |
194 |
|
|
195 |
|
private: |
196 |
|
|
197 |
|
void fastForward( char* stopText, char* searchOwner ); |
198 |
+ |
void sectionSearch( char* secHead, char* stopText, char* searchOwner ); |
199 |
+ |
|
200 |
|
}; |
201 |
|
|
202 |
|
#endif |