| 1 |
#ifndef _INTEGRATOR_H_ |
| 2 |
#define _INTEGRATOR_H_ |
| 3 |
|
| 4 |
#include "Atom.hpp" |
| 5 |
#include "SRI.hpp" |
| 6 |
#include "AbstractClasses.hpp" |
| 7 |
#include "SimInfo.hpp" |
| 8 |
#include "ForceFields.hpp" |
| 9 |
#include "Thermo.hpp" |
| 10 |
#include "ReadWrite.hpp" |
| 11 |
|
| 12 |
class Integrator : public BaseIntegrator { |
| 13 |
|
| 14 |
public: |
| 15 |
Symplectic( SimInfo &theInfo, ForceFields* the_ff ); |
| 16 |
virtual ~Symplectic(); |
| 17 |
void integrate( void ); |
| 18 |
|
| 19 |
|
| 20 |
protected: |
| 21 |
|
| 22 |
|
| 23 |
virtual void integrateStep( int calcPot, int calcStress ); |
| 24 |
virtual void moveA( void ); |
| 25 |
virtual void moveB( void ); |
| 26 |
virtual void constrainA( void ); |
| 27 |
virtual void constrainB( void ); |
| 28 |
|
| 29 |
|
| 30 |
void checkConstraints( void ); |
| 31 |
void rotate( int axes1, int axes2, double angle, double j[3], |
| 32 |
double A[3][3] ); |
| 33 |
|
| 34 |
|
| 35 |
ForceFields* myFF; |
| 36 |
|
| 37 |
SimInfo *info; // all the info we'll ever need |
| 38 |
int nAtoms; /* the number of atoms */ |
| 39 |
Atom **atoms; /* array of atom pointers */ |
| 40 |
Molecule* molecules; |
| 41 |
int nMols; |
| 42 |
|
| 43 |
int isConstrained; /*boolean to know whether the systems contains |
| 44 |
constraints. */ |
| 45 |
int nConstrained; /*counter for number of constraints */ |
| 46 |
int *constrainedI; /* the i of a constraint pair */ |
| 47 |
int *constrainedJ; /* the j of a constraint pair */ |
| 48 |
double *constrainedDsqr; /* the square of the constraint distance */ |
| 49 |
short isFirst; /*boolean for the first time integrate is called */ |
| 50 |
|
| 51 |
double dt; |
| 52 |
|
| 53 |
|
| 54 |
Thermo *tStats; |
| 55 |
StatWriter* statOut; |
| 56 |
DumpWriter* dumpOut; |
| 57 |
|
| 58 |
}; |
| 59 |
|
| 60 |
|
| 61 |
class NVT : public Integrator{ |
| 62 |
|
| 63 |
NVT ( void ); |
| 64 |
virtual ~NVT(); |
| 65 |
|
| 66 |
protected: |
| 67 |
virtual moveA( void ); |
| 68 |
virtual moveB( void ); |
| 69 |
|
| 70 |
}; |
| 71 |
|
| 72 |
|
| 73 |
|
| 74 |
|
| 75 |
#endif |
