| 64 |
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|
| 65 |
|
virtual std::string getType() { return name_;} |
| 66 |
|
|
| 67 |
< |
/** Sets the name of this stuntdouble*/ |
| 67 |
> |
/** Sets the name of this stuntRealType*/ |
| 68 |
|
virtual void setType(const std::string& name) { name_ = name;} |
| 69 |
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| 70 |
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|
| 97 |
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|
| 98 |
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| 99 |
|
/** Sets the internal unit frame of this stuntdouble by three euler angles */ |
| 100 |
< |
void setElectroFrameFromEuler(double phi, double theta, double psi); |
| 100 |
> |
void setElectroFrameFromEuler(RealType phi, RealType theta, RealType psi); |
| 101 |
|
|
| 102 |
|
/** |
| 103 |
|
* Returns the gradient of this stuntdouble |
| 104 |
|
* @return the inertia tensor of this stuntdouble |
| 105 |
|
* @see #setI |
| 106 |
|
*/ |
| 107 |
< |
virtual std::vector<double> getGrad(); |
| 107 |
> |
virtual std::vector<RealType> getGrad(); |
| 108 |
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|
| 109 |
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virtual void accept(BaseVisitor* v); |
| 110 |
|
|
| 111 |
|
void addAtom(Atom* at, AtomStamp* ats); |
| 112 |
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|
| 113 |
< |
/** calculate the reference coordinates */ |
| 113 |
> |
/** calculates the reference coordinates */ |
| 114 |
|
void calcRefCoords(); |
| 115 |
|
|
| 116 |
< |
/** Convert Atomic forces and torques to total forces and torques */ |
| 116 |
> |
/** Converts Atomic forces and torques to total forces and torques */ |
| 117 |
|
void calcForcesAndTorques(); |
| 118 |
|
|
| 119 |
+ |
/** Converts Atomic forces and torques to total forces and torques and computes the rigid body contribution to the virial. Returns the rigid body contribution to the virial as a 3x3 matrix. */ |
| 120 |
+ |
Mat3x3d calcForcesAndTorquesAndVirial(); |
| 121 |
+ |
|
| 122 |
|
/** update the positions of atoms belong to this rigidbody */ |
| 123 |
|
void updateAtoms(); |
| 124 |
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