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 |