12 |
|
is_VDW = 0; |
13 |
|
is_LJ = 0; |
14 |
|
} |
15 |
< |
~Atom() {} |
15 |
> |
virtual ~Atom() {} |
16 |
|
|
17 |
|
double getX() const {return c_x;} |
18 |
|
double getY() const {return c_y;} |
102 |
|
|
103 |
|
public: |
104 |
|
GeneralAtom(){} |
105 |
< |
~GeneralAtom(){} |
105 |
> |
virtual ~GeneralAtom(){} |
106 |
|
|
107 |
|
int isDirectional( void ){ return 0; } |
108 |
|
void zeroForces() { |
114 |
|
|
115 |
|
public: |
116 |
|
DirectionalAtom() { ssdIdentity = 0; } |
117 |
< |
~DirectionalAtom() {} |
117 |
> |
virtual ~DirectionalAtom() {} |
118 |
|
|
119 |
|
int isDirectional(void) { return 1; } |
120 |
|
|
160 |
|
double getAzy( void ) { return Azy; } |
161 |
|
double getAzz( void ) { return Azz; } |
162 |
|
|
163 |
+ |
void getA( double the_A[3][3] ); // get the full rotation matrix |
164 |
+ |
|
165 |
|
double getSUx( void ) { return sux; } |
166 |
|
double getSUy( void ) { return suy; } |
167 |
|
double getSUz( void ) { return suz; } |