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 |
+ |
double matTrace3(double m[3][3]); |
162 |
|
|
163 |
|
SimState* getConfiguration( void ) { return myConfiguration; } |
164 |
|
|
166 |
|
GenericData* getProperty(const string& propName); |
167 |
|
vector<GenericData*> getProperties(); |
168 |
|
|
169 |
+ |
int getSeed(void) { return seed; } |
170 |
+ |
void setSeed(int theSeed) { seed = theSeed;} |
171 |
+ |
|
172 |
|
private: |
173 |
|
|
174 |
|
SimState* myConfiguration; |