| 1 |
#ifndef __SIMINFO_H__ |
| 2 |
#define __SIMINFO_H__ |
| 3 |
|
| 4 |
|
| 5 |
|
| 6 |
#include "Atom.hpp" |
| 7 |
#include "Molecule.hpp" |
| 8 |
#include "AbstractClasses.hpp" |
| 9 |
#include "MakeStamps.hpp" |
| 10 |
|
| 11 |
class SimInfo{ |
| 12 |
|
| 13 |
public: |
| 14 |
|
| 15 |
SimInfo(){} |
| 16 |
~SimInfo(){} |
| 17 |
|
| 18 |
int n_atoms; // the number of atoms |
| 19 |
Atom **atoms; // the array of atom objects |
| 20 |
|
| 21 |
unsigned int n_bonds; // number of bends |
| 22 |
unsigned int n_bends; // number of bends |
| 23 |
unsigned int n_torsions; // number of torsions |
| 24 |
unsigned int n_oriented; // number of of atoms with orientation |
| 25 |
|
| 26 |
unsigned int setTemp; // boolean to set the temperature at each sampleTime |
| 27 |
|
| 28 |
unsigned int n_dipoles; // number of dipoles |
| 29 |
double rRF; // the reaction field cut off radius |
| 30 |
double dielectric; // the dielectric of the medium for reaction field |
| 31 |
|
| 32 |
unsigned int n_exclude; // the number of pairs excluded from LJ and VDW |
| 33 |
ex_pair *excludes; // the pairs themselves |
| 34 |
|
| 35 |
int n_constraints; // the number of constraints on the system |
| 36 |
|
| 37 |
unsigned int n_SRI; // the number of short range interactions |
| 38 |
SRI **sr_interactions;// the array of short range force objects |
| 39 |
LRI *longRange; // the long range force object |
| 40 |
|
| 41 |
double box_x, box_y, box_z; // the periodic boundry conditions |
| 42 |
double rList, rCut; // variables for the neighborlist |
| 43 |
|
| 44 |
double dt, run_time; // the time step and total time |
| 45 |
double sampleTime, statusTime; // the position and energy dump frequencies |
| 46 |
double target_temp; // the target temperature of the system |
| 47 |
double thermalTime; // the temp kick interval |
| 48 |
|
| 49 |
int n_mol; // n_molecules; |
| 50 |
Molecule* molecules; // the array of molecules |
| 51 |
|
| 52 |
int nComponents; // the number of componentsin the system |
| 53 |
int* componentsNmol; // the number of molecules of each component |
| 54 |
MoleculeStamp** compStamps;// the stamps matching the components |
| 55 |
LinkedMolStamp* headStamp; // list of stamps used in the simulation |
| 56 |
|
| 57 |
|
| 58 |
|
| 59 |
Integrator *the_integrator; // the integrator of the simulation |
| 60 |
|
| 61 |
char finalName[300]; // the name of the eor file to be written |
| 62 |
char sampleName[300]; // the name of the dump file to be written |
| 63 |
char statusName[300]; // the name of the stat file to be written |
| 64 |
|
| 65 |
|
| 66 |
// refreshes the sim if things get changed (lode balanceing, volume |
| 67 |
// adjustment, etc.) |
| 68 |
|
| 69 |
void refreshSim( void ); |
| 70 |
|
| 71 |
|
| 72 |
// sets the internal function pointer to fortran. |
| 73 |
|
| 74 |
void setInternal( void (*fSetup)( int*, double*, double*, double*) ){ |
| 75 |
setFsimulation = fSetup; |
| 76 |
} |
| 77 |
|
| 78 |
private: |
| 79 |
|
| 80 |
// function to wrap the fortran function |
| 81 |
void wrapMe(); |
| 82 |
|
| 83 |
// private function to initialize the fortran side of the simulation |
| 84 |
void (*setFsimulation)(int* nLocal, double *boxSizeArray, |
| 85 |
double* rList, double* rCut ); |
| 86 |
|
| 87 |
|
| 88 |
}; |
| 89 |
|
| 90 |
|
| 91 |
|
| 92 |
#endif |
