13 |
|
#include "Thermo.hpp" |
14 |
|
#include "ReadWrite.hpp" |
15 |
|
#include "ZConsWriter.hpp" |
16 |
+ |
#include "Restraints.hpp" |
17 |
|
|
18 |
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using namespace std; |
19 |
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const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K |
46 |
|
virtual void calcForce( int calcPot, int calcStress ); |
47 |
|
virtual void thermalize(); |
48 |
|
|
49 |
+ |
virtual bool stopIntegrator() {return false;} |
50 |
+ |
|
51 |
|
virtual void rotationPropagation( StuntDouble* sd, double ji[3] ); |
52 |
|
|
53 |
|
void checkConstraints( void ); |
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 |
|
|
490 |
|
|
491 |
|
}; |
492 |
|
|
486 |
– |
/* |
487 |
– |
//Steered Molecular Dynamics |
488 |
– |
template<typename T> class SMD : public T{ |
489 |
– |
public: |
490 |
– |
SMD( SimInfo *theInfo, ForceFields* the_ff); |
491 |
– |
~SMD(); |
492 |
– |
|
493 |
– |
virtual void integrate(); |
494 |
– |
virtual void calcForce( int calcPot, int calcStress ); |
495 |
– |
}; |
496 |
– |
*/ |
493 |
|
#endif |