86 |
|
int useGB; |
87 |
|
int useEAM; |
88 |
|
|
89 |
+ |
bool useInitXSstate; |
90 |
+ |
double orthoTolerance; |
91 |
|
|
92 |
|
double dt, run_time; // the time step and total time |
93 |
|
double sampleTime, statusTime; // the position and energy dump frequencies |
145 |
|
void setDefaultEcr( double theEcr ); |
146 |
|
void setEcr( double theEcr, double theEst ); |
147 |
|
void setDefaultEcr( double theEcr, double theEst ); |
148 |
+ |
void checkCutOffs( void ); |
149 |
|
|
150 |
|
double getRcut( void ) { return rCut; } |
151 |
|
double getRlist( void ) { return rList; } |
200 |
|
double distXY; |
201 |
|
double distYZ; |
202 |
|
double distZX; |
203 |
+ |
|
204 |
+ |
|
205 |
|
|
206 |
|
void calcHmatInv( void ); |
207 |
|
void calcBoxL(); |
208 |
|
double calcMaxCutOff(); |
204 |
– |
void checkCutOffs( void ); |
209 |
|
|
210 |
+ |
|
211 |
|
// private function to initialize the fortran side of the simulation |
212 |
|
setFortranSim_TD setFsimulation; |
213 |
|
|