| 7 |
|
#include "Atom.hpp" |
| 8 |
|
#include "SimInfo.hpp" |
| 9 |
|
|
| 10 |
+ |
#ifdef IS_MPI |
| 11 |
+ |
#include "mpiForceField.h" |
| 12 |
+ |
#endif |
| 13 |
+ |
|
| 14 |
|
class bond_pair{ |
| 15 |
|
public: |
| 16 |
|
bond_pair(){} |
| 110 |
|
void initializeTorsions( torsion_set* the_torsions ); |
| 111 |
|
}; |
| 112 |
|
|
| 113 |
+ |
class LJ_FF : public ForceFields{ |
| 114 |
+ |
|
| 115 |
+ |
public: |
| 116 |
+ |
LJ_FF(); |
| 117 |
+ |
virtual ~LJ_FF(); |
| 118 |
+ |
|
| 119 |
+ |
void initializeAtoms( void ); |
| 120 |
+ |
void initializeBonds( bond_pair* the_bonds ); |
| 121 |
+ |
void initializeBends( bend_set* the_bends ); |
| 122 |
+ |
void initializeTorsions( torsion_set* the_torsions ); |
| 123 |
+ |
}; |
| 124 |
+ |
|
| 125 |
|
#endif |