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 |
84 |
|
StatWriter* statOut; |
85 |
|
DumpWriter* dumpOut; |
86 |
|
|
87 |
+ |
int i; // just an int |
88 |
|
}; |
89 |
|
|
90 |
|
typedef Integrator<BaseIntegrator> RealIntegrator; |
91 |
+ |
|
92 |
+ |
// ansi instantiation |
93 |
+ |
template class Integrator<BaseIntegrator>; |
94 |
|
|
95 |
|
template<typename T> class NVE : public T { |
96 |
|
|
462 |
|
vector<double> curZPos; |
463 |
|
|
464 |
|
bool usingSMD; |
465 |
+ |
vector<double> prevCantPos; |
466 |
|
vector<double> cantPos; |
467 |
|
vector<double> cantVel; |
468 |
|
|