17 |
|
#include "UseTheForce/mpiForceField.h" |
18 |
|
#endif |
19 |
|
|
20 |
< |
#include ""UseTheForce/fForceField.h"" |
20 |
> |
#include "UseTheForce/fForceField.h" |
21 |
|
#include "UseTheForce/fortranWrapDefines.hpp" |
22 |
|
|
23 |
|
class bond_pair{ |
215 |
|
|
216 |
|
}; |
217 |
|
|
218 |
+ |
class Shapes_FF : public ForceFields{ |
219 |
+ |
|
220 |
+ |
public: |
221 |
+ |
Shapes_FF(); |
222 |
+ |
Shapes_FF(char* the_variant); |
223 |
+ |
virtual ~Shapes_FF(); |
224 |
+ |
|
225 |
+ |
|
226 |
+ |
void readParams(); |
227 |
+ |
void cleanMe( void ); |
228 |
+ |
|
229 |
+ |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
230 |
+ |
void initializeBonds( int nBonds, Bond** bondArray, |
231 |
+ |
bond_pair* the_bonds ); |
232 |
+ |
void initializeBends( int nBends, Bend** bendArray, |
233 |
+ |
bend_set* the_bends ); |
234 |
+ |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
235 |
+ |
torsion_set* the_torsions ); |
236 |
+ |
|
237 |
+ |
void initForceField( int ljMixRule ); |
238 |
+ |
|
239 |
+ |
void calcRcut( void ); |
240 |
+ |
double getAtomTypeMass(char* atomType); |
241 |
+ |
private: |
242 |
+ |
|
243 |
+ |
void fastForward( char* stopText, char* searchOwner ); |
244 |
+ |
|
245 |
+ |
double shapesRcut; |
246 |
+ |
}; |
247 |
+ |
|
248 |
+ |
|
249 |
|
#endif |
250 |
|
|