| 22 |
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const int maxIteration = 300; |
| 23 |
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const double tol = 1.0e-6; |
| 24 |
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| 25 |
+ |
class RattleFramework; |
| 26 |
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template<typename T = BaseIntegrator> class Integrator : public T { |
| 27 |
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| 28 |
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public: |
| 35 |
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protected: |
| 36 |
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| 37 |
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virtual void integrateStep( int calcPot, int calcStress ); |
| 38 |
< |
virtual void preMove( void ); |
| 38 |
> |
//virtual void preMove( void ); |
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virtual void moveA( void ); |
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virtual void moveB( void ); |
| 41 |
< |
virtual void constrainA( void ); |
| 42 |
< |
virtual void constrainB( void ); |
| 41 |
> |
//virtual void constrainA( void ); |
| 42 |
> |
//virtual void constrainB( void ); |
| 43 |
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virtual int readyCheck( void ) { return 1; } |
| 44 |
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| 45 |
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virtual void resetIntegrator( void ) { } |
| 51 |
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| 52 |
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virtual void rotationPropagation( StuntDouble* sd, double ji[3] ); |
| 53 |
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| 54 |
< |
void checkConstraints( void ); |
| 54 |
> |
//void checkConstraints( void ); |
| 55 |
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void rotate( int axes1, int axes2, double angle, double j[3], |
| 56 |
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double A[3][3] ); |
| 57 |
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| 65 |
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Molecule* molecules; |
| 66 |
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int nMols; |
| 67 |
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| 68 |
< |
int isConstrained; // boolean to know whether the systems contains |
| 68 |
< |
// constraints. |
| 69 |
< |
int nConstrained; // counter for number of constraints |
| 70 |
< |
int *constrainedA; // the i of a constraint pair |
| 71 |
< |
int *constrainedB; // the j of a constraint pair |
| 72 |
< |
double *constrainedDsqr; // the square of the constraint distance |
| 68 |
> |
RattleFramework* rattle; |
| 69 |
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| 70 |
< |
int* moving; // tells whether we are moving atom i |
| 71 |
< |
int* moved; // tells whether we have moved atom i |
| 72 |
< |
double* oldPos; // pre constrained positions |
| 70 |
> |
//int isConstrained; // boolean to know whether the systems contains constraints. |
| 71 |
> |
//int nConstrained; // counter for number of constraints |
| 72 |
> |
//int *constrainedA; // the i of a constraint pair |
| 73 |
> |
//int *constrainedB; // the j of a constraint pair |
| 74 |
> |
//double *constrainedDsqr; // the square of the constraint distance |
| 75 |
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|
| 76 |
+ |
//int* moving; // tells whether we are moving atom i |
| 77 |
+ |
//int* moved; // tells whether we have moved atom i |
| 78 |
+ |
//double* oldPos; // pre constrained positions |
| 79 |
+ |
|
| 80 |
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short isFirst; /*boolean for the first time integrate is called */ |
| 81 |
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| 82 |
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double dt; |
