| 16 |
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public: |
| 17 |
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| 18 |
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DirectionalAtomType() : AtomType() { atp.is_Directional = 1; } |
| 19 |
– |
~DirectionalAtomType(); |
| 19 |
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| 20 |
< |
/** |
| 21 |
< |
* Finishes off the DirectionalAtomType by communicating the |
| 23 |
< |
* logical portions of the structure to the Fortran atype module |
| 24 |
< |
*/ |
| 25 |
< |
void complete(); |
| 26 |
< |
|
| 27 |
< |
Matrix3x3d getI() {return I;} |
| 28 |
< |
void setI(Matrix3x3d theI) {I = theI;} |
| 20 |
> |
Mat3x3d getI() {return I;} |
| 21 |
> |
void setI(Mat3x3d theI) {I = theI;} |
| 22 |
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|
| 23 |
< |
void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1;} |
| 31 |
< |
bool isDipole() { return atp.is_Dipole; } |
| 23 |
> |
void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1; } |
| 24 |
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|
| 25 |
< |
void setGayBerne() { atp.is_GayBerne = 1; } |
| 34 |
< |
bool isGayBerne() { return atp.is_GayBerne; } |
| 25 |
> |
void setGayBerne() { atp.is_GayBerne = 1; } |
| 26 |
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|
| 27 |
< |
void setShape() { atp.is_Shape = 1;} |
| 28 |
< |
bool isShape() { return atp.is_Shape; } |
| 27 |
> |
void setSticky() { atp.is_Sticky = 1; } |
| 28 |
> |
|
| 29 |
> |
void setShape() { atp.is_Shape = 1;} |
| 30 |
> |
|
| 31 |
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| 32 |
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private: |
| 33 |
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|
| 34 |
< |
Matrix3x3d I; |
| 34 |
> |
Mat3x3d I; |
| 35 |
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| 36 |
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}; |
| 37 |
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} |
