# | 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 |
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