| 13 |
|
#include "Thermo.hpp" |
| 14 |
|
#include "ReadWrite.hpp" |
| 15 |
|
#include "ZConsWriter.hpp" |
| 16 |
+ |
#include "Restraints.hpp" |
| 17 |
|
|
| 18 |
|
using namespace std; |
| 19 |
|
const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K |
| 88 |
|
|
| 89 |
|
typedef Integrator<BaseIntegrator> RealIntegrator; |
| 90 |
|
|
| 91 |
+ |
// ansi instantiation |
| 92 |
+ |
template class Integrator<BaseIntegrator>; |
| 93 |
+ |
|
| 94 |
|
template<typename T> class NVE : public T { |
| 95 |
|
|
| 96 |
|
public: |
| 461 |
|
vector<double> curZPos; |
| 462 |
|
|
| 463 |
|
bool usingSMD; |
| 464 |
+ |
vector<double> prevCantPos; |
| 465 |
|
vector<double> cantPos; |
| 466 |
|
vector<double> cantVel; |
| 467 |
|
|