183 |
|
|
184 |
|
// initialize the forces before the first step |
185 |
|
|
186 |
< |
myFF->doForces(1,1); |
186 |
> |
calcForce(1, 1); |
187 |
|
|
188 |
|
if( info->setTemp ){ |
189 |
|
|
190 |
< |
tStats->velocitize(); |
190 |
> |
thermalize(); |
191 |
|
} |
192 |
|
|
193 |
|
calcPot = 0; |
220 |
|
|
221 |
|
if( info->setTemp ){ |
222 |
|
if( info->getTime() >= currThermal ){ |
223 |
< |
tStats->velocitize(); |
223 |
> |
thermalize(); |
224 |
|
currThermal += thermalTime; |
225 |
|
} |
226 |
|
} |
270 |
|
|
271 |
|
// calc forces |
272 |
|
|
273 |
< |
myFF->doForces(calcPot,calcStress); |
273 |
> |
calcForce(calcPot,calcStress); |
274 |
|
|
275 |
|
#ifdef IS_MPI |
276 |
|
strcpy( checkPointMsg, "Succesful doForces\n" ); |
772 |
|
} |
773 |
|
} |
774 |
|
} |
775 |
+ |
|
776 |
+ |
template<typename T> void Integrator<T>::calcForce( int calcPot, int calcStress ){ |
777 |
+ |
myFF->doForces(calcPot,calcStress); |
778 |
+ |
|
779 |
+ |
} |
780 |
+ |
|
781 |
+ |
template<typename T> void Integrator<T>::thermalize(){ |
782 |
+ |
tStats->velocitize(); |
783 |
+ |
} |