[ViewVC] Diff of: group/trunk/mdtools/md

Comparing trunk/mdtools/md_code/Verlet.cpp (file contents):
Revision 24 by mmeineke, Tue Jul 9 18:40:59 2002 UTC vs.
Revision 25 by mmeineke, Tue Jul 9 21:46:32 2002 UTC

#	Line 224 \| Line 224 \| void Verlet::integrate( void ){
224		double *Fy = new double[c_natoms];
225		double *Fz = new double[c_natoms];
226
227	+	int time;
228	+
229		double dt = entry_plug->dt;
230		double runTime = entry_plug->run_time;
231		double sampleTime = entry_plug->sampleTime;
#	Line 257 \| Line 259 \| void Verlet::integrate( void ){
259		tStats->velocitize();
260		}
261
262	+	dump_out->writeDump( 0.0 );
263	+	e_out->writeStat( 0.0 );
264	+
265		if( c_is_constrained ){
266		for(i = 0; i < n_loops; i++){
267
#	Line 340 \| Line 345 \| void Verlet::integrate( void ){
345		c_atoms[j]->set_vy(Vy[j]);
346		c_atoms[j]->set_vz(Vz[j]);
347		}
348	+
349	+	time = i + 1;
350
351		if( entry_plug->setTemp ){
352	<	if( !(i % vel_n) ) tStats->velocitize();
352	>	if( !(time % vel_n) ) tStats->velocitize();
353		}
354	<	if( !(i % sample_n) ) dump_out->writeDump( i * dt );
355	<	if( !(i % status_n) ) e_out->writeStat( i * dt );
349	<
354	>	if( !(time % sample_n) ) dump_out->writeDump( time * dt );
355	>	if( !(time % status_n) ) e_out->writeStat( time * dt );
356		}
357		}
358		else{
#	Line 370 \| Line 376 \| void Verlet::integrate( void ){
376
377		move_b( dt );
378
379	+	time = i + 1;
380	+
381		if( entry_plug->setTemp ){
382	<	if( !(i % vel_n) ) tStats->velocitize();
382	>	if( !(time % vel_n) ) tStats->velocitize();
383		}
384	<	if( !(i % sample_n) ) dump_out->writeDump( i * dt );
385	<	if( !(i % status_n) ) e_out->writeStat( i * dt );
384	>	if( !(time % sample_n) ) dump_out->writeDump( time * dt );
385	>	if( !(time % status_n) ) e_out->writeStat( time * dt );
386		}
387		}
388

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines