| 16 |
|
public: |
| 17 |
|
|
| 18 |
|
DirectionalAtomType() : AtomType() { atp.is_Directional = 1; } |
| 19 |
– |
~DirectionalAtomType(); |
| 19 |
|
|
| 21 |
– |
/** |
| 22 |
– |
* Finishes off the DirectionalAtomType by communicating the |
| 23 |
– |
* logical portions of the structure to the Fortran atype module |
| 24 |
– |
*/ |
| 25 |
– |
void complete(); |
| 26 |
– |
|
| 20 |
|
Mat3x3d getI() {return I;} |
| 21 |
|
void setI(Mat3x3d theI) {I = theI;} |
| 22 |
|
|
| 23 |
|
void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1; } |
| 31 |
– |
bool isDipole() { return atp.is_Dipole; } |
| 24 |
|
|
| 25 |
|
void setGayBerne() { atp.is_GayBerne = 1; } |
| 34 |
– |
bool isGayBerne() { return atp.is_GayBerne; } |
| 26 |
|
|
| 27 |
|
void setSticky() { atp.is_Sticky = 1; } |
| 37 |
– |
bool isSticky() { return atp.is_Sticky; } |
| 28 |
|
|
| 29 |
|
void setShape() { atp.is_Shape = 1;} |
| 30 |
< |
bool isShape() { return atp.is_Shape; } |
| 31 |
< |
|
| 30 |
> |
|
| 31 |
> |
virtual void complete(); |
| 32 |
> |
|
| 33 |
|
private: |
| 34 |
|
|
| 35 |
|
Mat3x3d I; |
| 36 |
|
|
| 37 |
|
}; |
| 38 |
+ |
|
| 39 |
+ |
|
| 40 |
+ |
struct StickyParam { |
| 41 |
+ |
double w0; |
| 42 |
+ |
double v0; |
| 43 |
+ |
double v0p; |
| 44 |
+ |
double rl; |
| 45 |
+ |
double ru; |
| 46 |
+ |
double rlp; |
| 47 |
+ |
double rup; |
| 48 |
+ |
}; |
| 49 |
+ |
|
| 50 |
+ |
typedef SimpleTypeData<StickyParam> StickyParamGenericData; |
| 51 |
|
} |
| 52 |
|
#endif |
