64 |
|
virtual void initializeBonds( bond_pair* the_bonds ) = 0; |
65 |
|
virtual void initializeBends( bend_set* the_bends ) = 0; |
66 |
|
virtual void initializeTorsions( torsion_set* the_torsions ) = 0; |
67 |
< |
virtual void doForces( int calcPot ); |
67 |
> |
virtual void initForceField( int ljMixRule ) = 0; |
68 |
> |
virtual void doForces( int calcPot, int calcStress ); |
69 |
|
|
70 |
|
void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
71 |
|
fortranForceLoop = fsub; |
92 |
|
virtual ~TraPPEFF(); |
93 |
|
|
94 |
|
void initializeAtoms( void ); |
95 |
+ |
void initForceField( int ljMixRule ) {} |
96 |
|
void initializeBonds( bond_pair* the_bonds ); |
97 |
|
void initializeBends( bend_set* the_bends ); |
98 |
|
void initializeTorsions( torsion_set* the_torsions ); |
106 |
|
virtual ~DipoleTestFF(); |
107 |
|
|
108 |
|
void initializeAtoms( void ); |
109 |
+ |
void initForceField( int ljMixRule ) {} |
110 |
|
void initializeBonds( bond_pair* the_bonds ); |
111 |
|
void initializeBends( bend_set* the_bends ); |
112 |
|
void initializeTorsions( torsion_set* the_torsions ); |
119 |
|
virtual ~TraPPE_ExFF(); |
120 |
|
|
121 |
|
void initializeAtoms( void ); |
122 |
+ |
void initForceField( int ljMixRule ); |
123 |
|
void initializeBonds( bond_pair* the_bonds ); |
124 |
|
void initializeBends( bend_set* the_bends ); |
125 |
|
void initializeTorsions( torsion_set* the_torsions ); |
136 |
|
virtual ~LJ_FF(); |
137 |
|
|
138 |
|
void initializeAtoms( void ); |
139 |
+ |
void initForceField( int ljMixRule ); |
140 |
|
void initializeBonds( bond_pair* the_bonds ); |
141 |
|
void initializeBends( bend_set* the_bends ); |
142 |
|
void initializeTorsions( torsion_set* the_torsions ); |