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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 677 by tim, Mon Aug 11 19:41:36 2003 UTC

# 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);
186 >  calcForce(1, 1);
187    
188    if( info->setTemp ){
189      
190 <    tStats->velocitize();
190 >    thermalize();
191    }
192    
193    calcPot     = 0;
# Line 220 | Line 220 | template<typename T> void Integrator<T>::integrate( vo
220  
221      if( info->setTemp ){
222        if( info->getTime() >= currThermal ){
223 <        tStats->velocitize();
223 >        thermalize();
224          currThermal += thermalTime;
225        }
226      }
# Line 270 | Line 270 | template<typename T> void Integrator<T>::integrateStep
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" );
# Line 772 | Line 772 | template<typename T> void Integrator<T>::rotate( int a
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 + }

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