96 |
|
|
97 |
|
}; |
98 |
|
|
99 |
– |
class TraPPEFF : public ForceFields{ |
99 |
|
|
100 |
+ |
class DUFF : public ForceFields{ |
101 |
+ |
|
102 |
|
public: |
103 |
< |
TraPPEFF(); |
104 |
< |
virtual ~TraPPEFF(); |
103 |
> |
DUFF(); |
104 |
> |
virtual ~DUFF(); |
105 |
|
|
106 |
< |
void readParams(){} |
107 |
< |
void cleanMe( void ){} |
106 |
> |
void readParams(); |
107 |
> |
void cleanMe( void ); |
108 |
|
|
109 |
< |
void initializeAtoms( int nAtoms, Atom** atomArray ) {} |
109 |
> |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
110 |
|
void initializeBonds( int nBonds, Bond** bondArray, |
111 |
< |
bond_pair* the_bonds ) {} |
111 |
> |
bond_pair* the_bonds ); |
112 |
|
void initializeBends( int nBends, Bend** bendArray, |
113 |
< |
bend_set* the_bends ) {} |
113 |
> |
bend_set* the_bends ); |
114 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
115 |
< |
torsion_set* the_torsions ) {} |
115 |
< |
|
116 |
< |
}; |
115 |
> |
torsion_set* the_torsions ); |
116 |
|
|
117 |
+ |
void initForceField( int ljMixRule ); |
118 |
|
|
119 |
< |
class DipoleTestFF : public ForceFields{ |
120 |
< |
|
121 |
< |
public: |
122 |
< |
DipoleTestFF(); |
123 |
< |
virtual ~DipoleTestFF(); |
119 |
> |
private: |
120 |
|
|
121 |
< |
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 ) {} |
121 |
> |
void fastForward( char* stopText, char* searchOwner ); |
122 |
|
}; |
123 |
|
|
124 |
< |
class TraPPE_ExFF : public ForceFields{ |
124 |
> |
class LJFF : public ForceFields{ |
125 |
|
|
126 |
|
public: |
127 |
< |
TraPPE_ExFF(); |
128 |
< |
virtual ~TraPPE_ExFF(); |
127 |
> |
LJFF(); |
128 |
> |
virtual ~LJFF(); |
129 |
> |
|
130 |
|
|
131 |
|
void readParams(); |
132 |
|
void cleanMe( void ); |
139 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
140 |
|
torsion_set* the_torsions ); |
141 |
|
|
142 |
+ |
void initForceField( int ljMixRule ); |
143 |
+ |
|
144 |
|
private: |
145 |
< |
|
145 |
> |
|
146 |
|
void fastForward( char* stopText, char* searchOwner ); |
147 |
+ |
|
148 |
|
}; |
149 |
|
|
150 |
< |
class LJ_FF : public ForceFields{ |
150 |
> |
class EAM_FF : public ForceFields{ |
151 |
|
|
152 |
|
public: |
153 |
< |
LJ_FF(); |
154 |
< |
virtual ~LJ_FF(); |
153 |
> |
EAM_FF(); |
154 |
> |
virtual ~EAM_FF(); |
155 |
|
|
156 |
|
|
157 |
|
void readParams(); |
164 |
|
bend_set* the_bends ); |
165 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
166 |
|
torsion_set* the_torsions ); |
167 |
+ |
|
168 |
+ |
void initForceField( int ljMixRule ); |
169 |
+ |
|
170 |
|
private: |
171 |
|
|
172 |
|
void fastForward( char* stopText, char* searchOwner ); |