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 |
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 |
|
|