60 |
|
virtual ~ForceFields(){} |
61 |
|
|
62 |
|
void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; } |
63 |
< |
virtual void initializeAtoms( void ) = 0; |
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; |
63 |
> |
|
64 |
> |
virtual void readParams( void ) = 0; |
65 |
> |
virtual void cleanMe( void ) = 0; |
66 |
> |
|
67 |
> |
|
68 |
> |
virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0; |
69 |
> |
virtual void initializeBonds( int nBonds, Bond** bondArray, |
70 |
> |
bond_pair* the_bonds ) = 0; |
71 |
> |
virtual void initializeBends( int nBends, Bend** bendArray, |
72 |
> |
bend_set* the_bends ) = 0; |
73 |
> |
virtual void initializeTorsions( int nTorsions, Torsion** torsionArray, |
74 |
> |
torsion_set* the_torsions ) = 0; |
75 |
|
virtual void initForceField( int ljMixRule ) = 0; |
76 |
+ |
|
77 |
+ |
virtual void calcRcut( void ); |
78 |
|
virtual void doForces( int calcPot, int calcStress ); |
79 |
|
|
80 |
|
void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
92 |
|
int lineNum; |
93 |
|
char readLine[500]; |
94 |
|
char* eof_test; |
95 |
+ |
double bigSigma; |
96 |
|
|
97 |
|
}; |
98 |
|
|
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 |
|
|
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 ); |
116 |
|
}; |
117 |
|
|
118 |
|
|
122 |
|
DipoleTestFF(); |
123 |
|
virtual ~DipoleTestFF(); |
124 |
|
|
125 |
< |
void initializeAtoms( void ); |
126 |
< |
void initForceField( int ljMixRule ) {} |
127 |
< |
void initializeBonds( bond_pair* the_bonds ); |
128 |
< |
void initializeBends( bend_set* the_bends ); |
129 |
< |
void initializeTorsions( torsion_set* the_torsions ); |
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 |
|
|
137 |
|
class TraPPE_ExFF : public ForceFields{ |
139 |
|
public: |
140 |
|
TraPPE_ExFF(); |
141 |
|
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 ); |
142 |
|
|
143 |
+ |
void readParams(); |
144 |
+ |
void cleanMe( void ); |
145 |
+ |
|
146 |
+ |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
147 |
+ |
void initializeBonds( int nBonds, Bond** bondArray, |
148 |
+ |
bond_pair* the_bonds ); |
149 |
+ |
void initializeBends( int nBends, Bend** bendArray, |
150 |
+ |
bend_set* the_bends ); |
151 |
+ |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
152 |
+ |
torsion_set* the_torsions ); |
153 |
+ |
|
154 |
|
private: |
155 |
|
|
156 |
|
void fastForward( char* stopText, char* searchOwner ); |
162 |
|
LJ_FF(); |
163 |
|
virtual ~LJ_FF(); |
164 |
|
|
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 ); |
165 |
|
|
166 |
+ |
void readParams(); |
167 |
+ |
void cleanMe( void ); |
168 |
+ |
|
169 |
+ |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
170 |
+ |
void initializeBonds( int nBonds, Bond** bondArray, |
171 |
+ |
bond_pair* the_bonds ); |
172 |
+ |
void initializeBends( int nBends, Bend** bendArray, |
173 |
+ |
bend_set* the_bends ); |
174 |
+ |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
175 |
+ |
torsion_set* the_torsions ); |
176 |
|
private: |
177 |
|
|
178 |
|
void fastForward( char* stopText, char* searchOwner ); |
179 |
+ |
|
180 |
|
}; |
181 |
|
|
182 |
|
#endif |