| 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 ndfTrans; // number of translational degrees of freedom |
| 40 |
|
unsigned int nZconstraints; // the number of zConstraints |
| 41 |
|
|
| 42 |
|
unsigned int setTemp; // boolean to set the temperature at each sampleTime |
| 130 |
|
|
| 131 |
|
int getNDF(); |
| 132 |
|
int getNDFraw(); |
| 133 |
+ |
int getNDFtranslational(); |
| 134 |
|
|
| 135 |
|
void setBox( double newBox[3] ); |
| 136 |
|
void setBoxM( double newBox[3][3] ); |
| 162 |
|
double matDet3(double m[3][3]); |
| 163 |
|
double matTrace3(double m[3][3]); |
| 164 |
|
|
| 165 |
+ |
void crossProduct3(double a[3],double b[3], double out[3]); |
| 166 |
+ |
double dotProduct3(double a[3], double b[3]); |
| 167 |
+ |
double length3(double a[3]); |
| 168 |
+ |
|
| 169 |
|
SimState* getConfiguration( void ) { return myConfiguration; } |
| 170 |
|
|
| 171 |
|
void addProperty(GenericData* prop); |
| 189 |
|
double ecr; // the electrostatic cutoff radius |
| 190 |
|
double est; // the electrostatic skin thickness |
| 191 |
|
double maxCutoff; |
| 192 |
+ |
|
| 193 |
+ |
double distXY; |
| 194 |
+ |
double distYZ; |
| 195 |
+ |
double distZX; |
| 196 |
|
|
| 197 |
|
void calcHmatInv( void ); |
| 198 |
|
void calcBoxL(); |
| 199 |
+ |
double calcMaxCutOff(); |
| 200 |
|
void checkCutOffs( void ); |
| 201 |
|
|
| 202 |
|
// private function to initialize the fortran side of the simulation |
