| 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 |
