| 22 |
|
const int maxIteration = 300; |
| 23 |
|
const double tol = 1.0e-6; |
| 24 |
|
|
| 25 |
< |
class RattleFramework; |
| 25 |
> |
class VelVerletConsFramework; |
| 26 |
|
template<typename T = BaseIntegrator> class Integrator : public T { |
| 27 |
|
|
| 28 |
|
public: |
| 65 |
|
Molecule* molecules; |
| 66 |
|
int nMols; |
| 67 |
|
|
| 68 |
< |
RattleFramework* rattle; |
| 68 |
> |
VelVerletConsFramework* consFramework; |
| 69 |
|
|
| 70 |
|
//int isConstrained; // boolean to know whether the systems contains constraints. |
| 71 |
|
//int nConstrained; // counter for number of constraints |
| 91 |
|
typedef Integrator<BaseIntegrator> RealIntegrator; |
| 92 |
|
|
| 93 |
|
// ansi instantiation |
| 94 |
< |
template class Integrator<BaseIntegrator>; |
| 94 |
> |
// template class Integrator<BaseIntegrator>; |
| 95 |
|
|
| 96 |
+ |
|
| 97 |
|
template<typename T> class NVE : public T { |
| 98 |
|
|
| 99 |
|
public: |
