| 1 |
mmeineke |
10 |
#ifndef __SIMINFO_H__ |
| 2 |
|
|
#define __SIMINFO_H__ |
| 3 |
|
|
|
| 4 |
|
|
#include <cstdlib> |
| 5 |
|
|
|
| 6 |
|
|
#include "Atom.hpp" |
| 7 |
|
|
#include "Molecule.hpp" |
| 8 |
|
|
#include "AbstractClasses.hpp" |
| 9 |
chuckv |
124 |
#ifdef MPI |
| 10 |
|
|
#include "mpiSimulation.hpp" |
| 11 |
|
|
#endif |
| 12 |
mmeineke |
10 |
class SimInfo{ |
| 13 |
|
|
|
| 14 |
|
|
public: |
| 15 |
chuckv |
124 |
|
| 16 |
|
|
SimInfo(){ |
| 17 |
|
|
excludes = NULL; |
| 18 |
|
|
n_constraints = 0; |
| 19 |
mmeineke |
10 |
n_oriented = 0; |
| 20 |
|
|
n_dipoles = 0; |
| 21 |
|
|
longRange = NULL; |
| 22 |
|
|
the_integrator = NULL; |
| 23 |
|
|
setTemp = 0; |
| 24 |
|
|
thermalTime = 0.0; |
| 25 |
|
|
} |
| 26 |
|
|
~SimInfo(){} |
| 27 |
|
|
|
| 28 |
chuckv |
124 |
int n_atoms; // the number of atoms |
| 29 |
mmeineke |
10 |
Atom **atoms; // the array of atom objects |
| 30 |
|
|
|
| 31 |
|
|
unsigned int n_bonds; // number of bends |
| 32 |
|
|
unsigned int n_bends; // number of bends |
| 33 |
|
|
unsigned int n_torsions; // number of torsions |
| 34 |
|
|
unsigned int n_oriented; // number of of atoms with orientation |
| 35 |
|
|
|
| 36 |
|
|
unsigned int setTemp; // boolean to set the temperature at each sampleTime |
| 37 |
|
|
|
| 38 |
|
|
unsigned int n_dipoles; // number of dipoles |
| 39 |
|
|
double rRF; // the reaction field cut off radius |
| 40 |
|
|
double dielectric; // the dielectric of the medium for reaction field |
| 41 |
chuckv |
124 |
|
| 42 |
mmeineke |
10 |
unsigned int n_exclude; // the number of pairs excluded from LJ and VDW |
| 43 |
|
|
ex_pair *excludes; // the pairs themselves |
| 44 |
chuckv |
124 |
|
| 45 |
mmeineke |
10 |
int n_constraints; // the number of constraints on the system |
| 46 |
|
|
|
| 47 |
|
|
unsigned int n_SRI; // the number of short range interactions |
| 48 |
chuckv |
124 |
SRI **sr_interactions;// the array of short range force objects |
| 49 |
mmeineke |
10 |
LRI *longRange; // the long range force object |
| 50 |
|
|
|
| 51 |
|
|
double box_x, box_y, box_z; // the periodic boundry conditions |
| 52 |
chuckv |
124 |
|
| 53 |
|
|
double dt, run_time; // the time step and total time |
| 54 |
mmeineke |
10 |
double sampleTime, statusTime; // the position and energy dump frequencies |
| 55 |
|
|
double target_temp; // the target temperature of the system |
| 56 |
|
|
double thermalTime; // the temp kick interval |
| 57 |
chuckv |
124 |
|
| 58 |
mmeineke |
10 |
int n_mol; // n_molecules; |
| 59 |
|
|
Molecule* molecules; // the array of molecules |
| 60 |
|
|
|
| 61 |
|
|
Integrator *the_integrator; // the integrator of the simulation |
| 62 |
|
|
|
| 63 |
|
|
char finalName[300]; // the name of the eor file to be written |
| 64 |
|
|
char sampleName[300]; // the name of the dump file to be written |
| 65 |
|
|
char statusName[300]; // the name of the stat file to be written |
| 66 |
chuckv |
124 |
#ifdef MPI |
| 67 |
|
|
mpiSimulation* mpiSim; |
| 68 |
|
|
#endif |
| 69 |
mmeineke |
10 |
}; |
| 70 |
|
|
|
| 71 |
|
|
|
| 72 |
chuckv |
124 |
|
| 73 |
mmeineke |
10 |
#endif |
