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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 853 by mmeineke, Thu Nov 6 19:11:38 2003 UTC vs.
Revision 859 by mmeineke, Mon Nov 10 21:50:36 2003 UTC

# Line 37 | Line 37 | SimInfo::SimInfo(){
37    thermalTime = 0.0;
38    currentTime = 0.0;
39    rCut = 0.0;
40 –  origRcut = -1.0;
40    ecr = 0.0;
42 –  origEcr = -1.0;
41    est = 0.0;
44 –  oldEcr = 0.0;
45 –  oldRcut = 0.0;
42  
43 <  haveOrigRcut = 0;
44 <  haveOrigEcr = 0;
43 >  haveRcut = 0;
44 >  haveEcr = 0;
45    boxIsInit = 0;
46    
47    resetTime = 1e99;
52 –  
48  
49 +  orthoTolerance = 1E-6;
50 +  useInitXSstate = true;
51 +
52    usePBC = 0;
53    useLJ = 0;
54    useSticky = 0;
# Line 102 | Line 100 | void SimInfo::setBoxM( double theBox[3][3] ){
100                           // [ 2 5 8 ]
101    double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
102  
105 –  
103    if( !boxIsInit ) boxIsInit = 1;
104  
105    for(i=0; i < 3; i++)
# Line 161 | Line 158 | void SimInfo::calcHmatInv( void ) {
158    smallDiag = fabs(Hmat[0][0]);
159    if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
160    if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
161 <  tol = smallDiag * 1E-6;
161 >  tol = smallDiag * orthoTolerance;
162  
163    orthoRhombic = 1;
164    
# Line 180 | Line 177 | void SimInfo::calcHmatInv( void ) {
177      if( orthoRhombic ){
178        sprintf( painCave.errMsg,
179                 "Hmat is switching from Non-Orthorhombic to OrthoRhombic\n"
180 <               "       If this is a bad thing change the ortho tolerance in SimInfo.\n" );
180 >               "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
181 >               orthoTolerance);
182        simError();
183      }
184      else {
185        sprintf( painCave.errMsg,
186                 "Hmat is switching from Orthorhombic to Non-OrthoRhombic\n"
187 <               "       If this is a bad thing change the ortho tolerance in SimInfo.\n" );
187 >               "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
188 >               orthoTolerance);
189        simError();
190      }
191    }
# Line 527 | Line 526 | void SimInfo::refreshSim(){
526    this->ndfTrans = this->getNDFtranslational();
527   }
528  
530 –
531 – void SimInfo::setRcut( double theRcut ){
532 –
533 –  rCut = theRcut;
534 –  checkCutOffs();
535 – }
536 –
529   void SimInfo::setDefaultRcut( double theRcut ){
530  
531 <  haveOrigRcut = 1;
540 <  origRcut = theRcut;
531 >  haveRcut = 1;
532    rCut = theRcut;
533  
534    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
# Line 545 | Line 536 | void SimInfo::setEcr( double theEcr ){
536    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
537   }
538  
548 – void SimInfo::setEcr( double theEcr ){
549 –
550 –  ecr = theEcr;
551 –  checkCutOffs();
552 – }
553 –
539   void SimInfo::setDefaultEcr( double theEcr ){
540  
541 <  haveOrigEcr = 1;
557 <  origEcr = theEcr;
541 >  haveEcr = 1;
542    
543    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
544  
# Line 563 | Line 547 | void SimInfo::setEcr( double theEcr, double theEst ){
547    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
548   }
549  
566 – void SimInfo::setEcr( double theEcr, double theEst ){
567 –
568 –  est = theEst;
569 –  setEcr( theEcr );
570 – }
571 –
550   void SimInfo::setDefaultEcr( double theEcr, double theEst ){
551  
552    est = theEst;
# Line 577 | Line 555 | void SimInfo::checkCutOffs( void ){
555  
556  
557   void SimInfo::checkCutOffs( void ){
580 –
581 –  int cutChanged = 0;
558    
559    if( boxIsInit ){
560      
561      //we need to check cutOffs against the box
562 <
563 <    //detect the change of rCut
588 <    if(( maxCutoff > rCut )&&(usePBC)){
589 <      if( rCut < origRcut ){
590 <        rCut = origRcut;
591 <        
592 <        if (rCut > maxCutoff)
593 <          rCut = maxCutoff;
594 <  
595 <          sprintf( painCave.errMsg,
596 <                    "New Box size is setting the long range cutoff radius "
597 <                    "to %lf at time %lf\n",
598 <                    rCut, currentTime );
599 <          painCave.isFatal = 0;
600 <          simError();
601 <      }
602 <    }
603 <    else if ((rCut > maxCutoff)&&(usePBC)) {
562 >    
563 >    if( rCut > maxCutoff ){
564        sprintf( painCave.errMsg,
565 <               "New Box size is setting the long range cutoff radius "
566 <               "to %lf at time %lf\n",
567 <               maxCutoff, currentTime );
568 <      painCave.isFatal = 0;
565 >               "Box size is too small for the long range cutoff radius, "
566 >               "%lf, at time %lf\n",
567 >               rCut, currentTime );
568 >      painCave.isFatal = 1;
569        simError();
610 –      rCut = maxCutoff;
570      }
571 <
572 <
573 <    //detect the change of ecr
574 <    if( maxCutoff > ecr ){
575 <      if( ecr < origEcr ){
576 <        ecr = origEcr;
577 <        if (ecr > maxCutoff) ecr = maxCutoff;
578 <  
579 <          sprintf( painCave.errMsg,
621 <                    "New Box size is setting the electrostaticCutoffRadius "
622 <                    "to %lf at time %lf\n",
623 <                    ecr, currentTime );
624 <            painCave.isFatal = 0;
625 <            simError();
571 >    
572 >    if( haveEcr ){
573 >      if( ecr > maxCutoff ){
574 >        sprintf( painCave.errMsg,
575 >                 "Box size is too small for the electrostatic cutoff radius, "
576 >                 "%lf, at time %lf\n",
577 >                 ecr, currentTime );
578 >        painCave.isFatal = 1;
579 >        simError();
580        }
581      }
628 –    else if( ecr > maxCutoff){
629 –      sprintf( painCave.errMsg,
630 –               "New Box size is setting the electrostaticCutoffRadius "
631 –               "to %lf at time %lf\n",
632 –               maxCutoff, currentTime  );
633 –      painCave.isFatal = 0;
634 –      simError();      
635 –      ecr = maxCutoff;
636 –    }
637 –
638 –    if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
639 –    
640 –    // rlist is the 1.0 plus max( rcut, ecr )
641 –    
642 –    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
643 –    
644 –    if( cutChanged ){
645 –      notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
646 –    }
647 –    
648 –    oldEcr = ecr;
649 –    oldRcut = rCut;
650 –    
582    } else {
583      // initialize this stuff before using it, OK?
584      sprintf( painCave.errMsg,

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