96 |
|
|
97 |
|
}; |
98 |
|
|
99 |
– |
class TraPPEFF : public ForceFields{ |
99 |
|
|
101 |
– |
public: |
102 |
– |
TraPPEFF(); |
103 |
– |
virtual ~TraPPEFF(); |
104 |
– |
|
105 |
– |
void readParams(){} |
106 |
– |
void cleanMe( void ){} |
107 |
– |
|
108 |
– |
void initializeAtoms( int nAtoms, Atom** atomArray ) {} |
109 |
– |
void initializeBonds( int nBonds, Bond** bondArray, |
110 |
– |
bond_pair* the_bonds ) {} |
111 |
– |
void initializeBends( int nBends, Bend** bendArray, |
112 |
– |
bend_set* the_bends ) {} |
113 |
– |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
114 |
– |
torsion_set* the_torsions ) {} |
115 |
– |
|
116 |
– |
}; |
117 |
– |
|
118 |
– |
|
119 |
– |
class DipoleTestFF : public ForceFields{ |
120 |
– |
|
121 |
– |
public: |
122 |
– |
DipoleTestFF(); |
123 |
– |
virtual ~DipoleTestFF(); |
124 |
– |
|
125 |
– |
void readParams(){} |
126 |
– |
void cleanMe( void ){} |
127 |
– |
|
128 |
– |
void initializeAtoms( int nAtoms, Atom** atomArray ) {} |
129 |
– |
void initializeBonds( int nBonds, Bond** bondArray, |
130 |
– |
bond_pair* the_bonds ) {} |
131 |
– |
void initializeBends( int nBends, Bend** bendArray, |
132 |
– |
bend_set* the_bends ) {} |
133 |
– |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
134 |
– |
torsion_set* the_torsions ) {} |
135 |
– |
}; |
136 |
– |
|
100 |
|
class TraPPE_ExFF : public ForceFields{ |
101 |
|
|
102 |
|
public: |
114 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
115 |
|
torsion_set* the_torsions ); |
116 |
|
|
117 |
+ |
void initForceField( int ljMixRule ); |
118 |
+ |
|
119 |
|
private: |
120 |
|
|
121 |
|
void fastForward( char* stopText, char* searchOwner ); |
138 |
|
bend_set* the_bends ); |
139 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
140 |
|
torsion_set* the_torsions ); |
141 |
+ |
|
142 |
+ |
void initForceField( int ljMixRule ); |
143 |
+ |
|
144 |
|
private: |
145 |
|
|
146 |
|
void fastForward( char* stopText, char* searchOwner ); |