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 |