74 |
|
bool isDipole() { |
75 |
|
return atomType_->isDipole(); |
76 |
|
} |
77 |
+ |
|
78 |
+ |
bool isQudrapole() { |
79 |
+ |
return atomType_->isQuadrupole(); |
80 |
+ |
} |
81 |
|
|
82 |
+ |
bool isMultipole() { |
83 |
+ |
return atomType_->isMultipole(); |
84 |
+ |
} |
85 |
+ |
|
86 |
|
bool isGayBerne() { |
87 |
|
return atomType_->isGayBerne(); |
88 |
|
} |
95 |
|
return atomType_->isShape(); |
96 |
|
} |
97 |
|
|
98 |
< |
// below functions are deprecated |
99 |
< |
void setHasDipole( int value ) { has_dipole = value; } |
100 |
< |
int hasDipole( void ) { return has_dipole; } |
101 |
< |
|
102 |
< |
void setHasCharge(int value) {has_charge = value;} |
95 |
< |
int hasCharge(void) {return has_charge;} |
96 |
< |
|
97 |
< |
int getIdent( void ) { return ident; } |
98 |
< |
void setIdent( int info ) { ident = info; } |
99 |
< |
|
100 |
< |
private: |
98 |
> |
int getIdent() { |
99 |
> |
return atomType_->getIdent(); |
100 |
> |
} |
101 |
> |
|
102 |
> |
protected: |
103 |
|
AtomType* atomType_; |
102 |
– |
|
103 |
– |
//below member variables are deprecated |
104 |
– |
int has_dipole; |
105 |
– |
int has_charge; |
106 |
– |
int ident; |
104 |
|
}; |
105 |
|
|
106 |
|
}//namepace oopse |