ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/Symplectic.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/Symplectic.cpp (file contents):
Revision 482 by chuckv, Tue Apr 8 22:38:43 2003 UTC vs.
Revision 486 by mmeineke, Thu Apr 10 16:22:00 2003 UTC

# Line 38 | Line 38 | Symplectic::Symplectic( SimInfo* the_entry_plug, Force
38    myES = the_es;
39    isFirst = 1;
40  
41 –  std::cerr<< "calling symplectic constructor\n";
42 –
41    molecules = entry_plug->molecules;
42    nMols = entry_plug->n_mol;
43  
# Line 172 | Line 170 | void Symplectic::integrate( void ){
170    double Tb[3];   // torque in the body frame
171    double angle;   // the angle through which to rotate the rotation matrix
172    double A[3][3]; // the rotation matrix
173 +  double press[9];
174  
175    int time;
176  
# Line 192 | Line 191 | void Symplectic::integrate( void ){
191    StatWriter*  e_out;
192    DumpWriter*  dump_out;
193  
195 –  std::cerr << "about to call new thermo\n";
196 –
194    tStats   = new Thermo( entry_plug );
195    e_out    = new StatWriter( entry_plug );
199 –
200 –  std::cerr << "calling dumpWriter \n";
196    dump_out = new DumpWriter( entry_plug );
202 –  std::cerr << "called dumpWriter \n";
197  
198    Atom** atoms = entry_plug->atoms;
199    DirectionalAtom* dAtom;
# Line 413 | Line 407 | void Symplectic::integrate( void ){
407        if (!strcasecmp( entry_plug->ensemble, "NVT"))
408          myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
409  
410 <      if (!strcasecmp( entry_plug->ensemble, "NPT") )
410 >      if (!strcasecmp( entry_plug->ensemble, "NPT") ) {
411 >        tStats->getPressureTensor(press);
412          myES->NoseHooverAndersonNPT( dt,
413                                       tStats->getKinetic(),
414 <                                     tStats->getPressure());
414 >                                     press);
415 >      }
416  
417        time = tl + 1;
418        
# Line 426 | Line 422 | void Symplectic::integrate( void ){
422        if( !(time % sample_n) ) dump_out->writeDump( time * dt );
423        if( !((time+1) % status_n) ) {
424          calcPot = 1;
425 <        // bitwise masking in case we need it for NPT
430 <        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1;
425 >        calcStress = 1;
426        }
427        if( !(time % status_n) ){
428          e_out->writeStat( time * dt );
429          calcPot = 0;
430 <        // bitwise masking in case we need it for NPT
431 <        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0;
430 >        if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1;
431 >        else calcStress = 0;
432        }
433      }
434    }
# Line 585 | Line 580 | void Symplectic::integrate( void ){
580            dAtom->setJx( ji[0] );
581            dAtom->setJy( ji[1] );
582            dAtom->setJz( ji[2] );
583 <        }
583 >        }
584 >
585        }
586      
587        if (!strcasecmp( entry_plug->ensemble, "NVT"))
588          myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
589  
590 <      if (!strcasecmp( entry_plug->ensemble, "NPT") )
590 >      if (!strcasecmp( entry_plug->ensemble, "NPT") ) {
591 >        tStats->getPressureTensor(press);
592          myES->NoseHooverAndersonNPT( dt,
593                                       tStats->getKinetic(),
594 <                                     tStats->getPressure());
594 >                                     press);
595 >      }
596    
597        time = tl + 1;
598        
# Line 604 | Line 602 | void Symplectic::integrate( void ){
602        if( !(time % sample_n) ) dump_out->writeDump( time * dt );
603        if( !((time+1) % status_n) ) {
604          calcPot = 1;
605 <        // bitwise masking in case we need it for NPT
608 <        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1;
605 >        calcStress = 1;
606        }
607        if( !(time % status_n) ){
608          e_out->writeStat( time * dt );
609          calcPot = 0;
610 <        // bitwise masking in case we need it for NPT
611 <        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0;
610 >        if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1;
611 >        else calcStress = 0;
612        }      
613      }
614    }

Diff Legend

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