| 1 |
|
#ifndef __SIMINFO_H__ |
| 2 |
|
#define __SIMINFO_H__ |
| 3 |
|
|
| 4 |
+ |
#include <map> |
| 5 |
+ |
#include <string> |
| 6 |
+ |
#include <vector> |
| 7 |
|
|
| 5 |
– |
|
| 8 |
|
#include "Atom.hpp" |
| 9 |
|
#include "Molecule.hpp" |
| 10 |
|
#include "AbstractClasses.hpp" |
| 11 |
|
#include "MakeStamps.hpp" |
| 12 |
+ |
#include "SimState.hpp" |
| 13 |
|
|
| 14 |
|
#define __C |
| 15 |
|
#include "fSimulation.h" |
| 16 |
|
#include "fortranWrapDefines.hpp" |
| 17 |
+ |
#include "GenericData.hpp" |
| 18 |
|
|
| 19 |
|
|
| 20 |
|
|
| 23 |
|
public: |
| 24 |
|
|
| 25 |
|
SimInfo(); |
| 26 |
< |
~SimInfo(){} |
| 26 |
> |
~SimInfo(); |
| 27 |
|
|
| 28 |
|
int n_atoms; // the number of atoms |
| 29 |
|
Atom **atoms; // the array of atom objects |
| 36 |
|
unsigned int n_oriented; // number of of atoms with orientation |
| 37 |
|
unsigned int ndf; // number of actual degrees of freedom |
| 38 |
|
unsigned int ndfRaw; // number of settable degrees of freedom |
| 39 |
+ |
unsigned int nZconstraints; // the number of zConstraints |
| 40 |
|
|
| 41 |
|
unsigned int setTemp; // boolean to set the temperature at each sampleTime |
| 42 |
+ |
unsigned int resetIntegrator; // boolean to reset the integrator |
| 43 |
|
|
| 44 |
|
unsigned int n_dipoles; // number of dipoles |
| 45 |
|
|
| 91 |
|
double target_temp; // the target temperature of the system |
| 92 |
|
double thermalTime; // the temp kick interval |
| 93 |
|
double currentTime; // Used primarily for correlation Functions |
| 94 |
+ |
double resetTime; // Use to reset the integrator periodically |
| 95 |
|
|
| 96 |
|
int n_mol; // n_molecules; |
| 97 |
|
Molecule* molecules; // the array of molecules |
| 110 |
|
char sampleName[300]; // the name of the dump file to be written |
| 111 |
|
char statusName[300]; // the name of the stat file to be written |
| 112 |
|
|
| 113 |
< |
|
| 113 |
> |
int seed; //seed for random number generator |
| 114 |
|
// refreshes the sim if things get changed (load balanceing, volume |
| 115 |
|
// adjustment, etc.) |
| 116 |
|
|
| 158 |
|
void printMat3(double A[3][3]); |
| 159 |
|
void printMat9(double A[9]); |
| 160 |
|
double matDet3(double m[3][3]); |
| 161 |
+ |
|
| 162 |
+ |
SimState* getConfiguration( void ) { return myConfiguration; } |
| 163 |
|
|
| 164 |
+ |
void addProperty(GenericData* prop); |
| 165 |
+ |
GenericData* getProperty(const string& propName); |
| 166 |
+ |
vector<GenericData*> getProperties(); |
| 167 |
+ |
|
| 168 |
+ |
int getSeed(void) { return seed; } |
| 169 |
+ |
void setSeed(int theSeed) { seed = theSeed;} |
| 170 |
+ |
|
| 171 |
|
private: |
| 172 |
|
|
| 173 |
+ |
SimState* myConfiguration; |
| 174 |
+ |
|
| 175 |
|
double origRcut, origEcr; |
| 176 |
|
int boxIsInit, haveOrigRcut, haveOrigEcr; |
| 177 |
|
|
| 193 |
|
void (*setFortranBoxSize) setFortranBoxList; |
| 194 |
|
|
| 195 |
|
void (*notifyFortranCutOffs) notifyFortranCutOffList; |
| 196 |
+ |
|
| 197 |
+ |
//Addtional Properties of SimInfo |
| 198 |
+ |
map<string, GenericData*> properties; |
| 199 |
|
|
| 200 |
|
}; |
| 201 |
|
|
