[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Integrator.cpp

Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 755 by mmeineke, Tue Sep 9 20:35:25 2003 UTC vs.
Revision 768 by mmeineke, Wed Sep 17 14:22:15 2003 UTC

#	Line 254 \| Line 254 \| template<typename T> void Integrator<T>::integrateStep
254
255		moveA();
256
257	–	if (nConstrained){
258	–	constrainA();
259	–	}
257
258
259	+
260		#ifdef IS_MPI
261		strcpy(checkPointMsg, "Succesful moveA\n");
262		MPIcheckPoint();
#	Line 279 \| Line 277 \| template<typename T> void Integrator<T>::integrateStep
277
278		moveB();
279
280	<	if (nConstrained){
283	<	constrainB();
284	<	}
280	>
281
282		#ifdef IS_MPI
283		strcpy(checkPointMsg, "Succesful moveB\n");
#	Line 361 \| Line 357 \| template<typename T> void Integrator<T>::moveA(void){
357		dAtom->setA(A);
358		}
359		}
360	+
361	+	if (nConstrained){
362	+	constrainA();
363	+	}
364		}
365
366
#	Line 401 \| Line 401 \| template<typename T> void Integrator<T>::moveB(void){
401
402		dAtom->setJ(ji);
403		}
404	+	}
405	+
406	+	if (nConstrained){
407	+	constrainB();
408		}
409		}
410
#	Line 560 \| Line 564 \| template<typename T> void Integrator<T>::constrainA(){
564		painCave.isFatal = 1;
565		simError();
566		}
567	+
568		}
569
570		template<typename T> void Integrator<T>::constrainB(void){
#	Line 753 \| Line 758 \| template<typename T> void Integrator<T>::thermalize(){
758		template<typename T> void Integrator<T>::thermalize(){
759		tStats->velocitize();
760		}
761	+
762	+	template<typename T> double Integrator<T>::getConservedQuantity(void){
763	+	return tStats->getTotalE();
764	+	}

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