# | Line 183 | Line 183 | template<typename T> void Integrator<T>::integrate( vo | |
---|---|---|
183 | ||
184 | // initialize the forces before the first step | |
185 | ||
186 | < | myFF->doForces(1,1); |
187 | < | |
186 | > | calcForce(1, 1); |
187 | > | // myFF->doForces(1,1); |
188 | > | |
189 | if( info->setTemp ){ | |
190 | ||
191 | < | tStats->velocitize(); |
191 | > | thermalize(); |
192 | } | |
193 | ||
194 | calcPot = 0; | |
# | Line 220 | Line 221 | template<typename T> void Integrator<T>::integrate( vo | |
221 | ||
222 | if( info->setTemp ){ | |
223 | if( info->getTime() >= currThermal ){ | |
224 | < | tStats->velocitize(); |
224 | > | thermalize(); |
225 | currThermal += thermalTime; | |
226 | } | |
227 | } | |
# | Line 270 | Line 271 | template<typename T> void Integrator<T>::integrateStep | |
271 | ||
272 | // calc forces | |
273 | ||
274 | < | myFF->doForces(calcPot,calcStress); |
274 | > | calcForce(calcPot,calcStress); |
275 | ||
276 | #ifdef IS_MPI | |
277 | strcpy( checkPointMsg, "Succesful doForces\n" ); | |
# | Line 772 | Line 773 | template<typename T> void Integrator<T>::rotate( int a | |
773 | } | |
774 | } | |
775 | } | |
776 | + | |
777 | + | template<typename T> void Integrator<T>::calcForce( int calcPot, int calcStress ){ |
778 | + | myFF->doForces(calcPot,calcStress); |
779 | + | |
780 | + | } |
781 | + | |
782 | + | template<typename T> void Integrator<T>::thermalize(){ |
783 | + | tStats->velocitize(); |
784 | + | } |
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