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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 693 by tim, Wed Aug 13 19:21:53 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);
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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