67 |
|
virtual void initializeTorsions( torsion_set* the_torsions ) = 0; |
68 |
|
|
69 |
|
protected: |
70 |
– |
|
71 |
– |
void ffError( char* errMsg ){ |
72 |
– |
|
73 |
– |
#ifdef IS_MPI |
74 |
– |
ffInterfaceExit( errMsg ); |
75 |
– |
#else |
76 |
– |
fprintf( stderr, "%s\n", errMsg ); |
77 |
– |
exit(0); |
78 |
– |
#endif |
79 |
– |
} |
80 |
– |
|
70 |
|
|
71 |
|
FILE *frcFile; |
72 |
|
SimInfo* entry_plug; |
73 |
+ |
|
74 |
+ |
int lineNum; |
75 |
+ |
char readLine[500]; |
76 |
+ |
char* eof_test; |
77 |
|
|
78 |
|
}; |
79 |
|
|
114 |
|
void initializeTorsions( torsion_set* the_torsions ); |
115 |
|
}; |
116 |
|
|
117 |
+ |
class LJ_FF : public ForceFields{ |
118 |
+ |
|
119 |
+ |
public: |
120 |
+ |
LJ_FF(); |
121 |
+ |
virtual ~LJ_FF(); |
122 |
+ |
|
123 |
+ |
void initializeAtoms( void ); |
124 |
+ |
void initializeBonds( bond_pair* the_bonds ); |
125 |
+ |
void initializeBends( bend_set* the_bends ); |
126 |
+ |
void initializeTorsions( torsion_set* the_torsions ); |
127 |
+ |
|
128 |
+ |
private: |
129 |
+ |
|
130 |
+ |
void fastForward( char* stopText, char* searchOwner ); |
131 |
+ |
|
132 |
+ |
}; |
133 |
+ |
|
134 |
|
#endif |