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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 874 by mmeineke, Fri Nov 21 20:10:02 2003 UTC

# Line 20 | Line 20 | inline double roundMe( double x ){
20    return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
21   }
22            
23 + inline double min( double a, double b ){
24 +  return (a < b ) ? a : b;
25 + }
26  
27   SimInfo* currentInfo;
28  
# Line 37 | Line 40 | SimInfo::SimInfo(){
40    thermalTime = 0.0;
41    currentTime = 0.0;
42    rCut = 0.0;
40 –  origRcut = -1.0;
43    ecr = 0.0;
42 –  origEcr = -1.0;
44    est = 0.0;
44 –  oldEcr = 0.0;
45 –  oldRcut = 0.0;
45  
46 <  haveOrigRcut = 0;
47 <  haveOrigEcr = 0;
46 >  haveRcut = 0;
47 >  haveEcr = 0;
48    boxIsInit = 0;
49    
50    resetTime = 1e99;
52 –  
51  
52 +  orthoTolerance = 1E-6;
53 +  useInitXSstate = true;
54 +
55    usePBC = 0;
56    useLJ = 0;
57    useSticky = 0;
# Line 102 | Line 103 | void SimInfo::setBoxM( double theBox[3][3] ){
103                           // [ 2 5 8 ]
104    double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
105  
105 –  
106    if( !boxIsInit ) boxIsInit = 1;
107  
108    for(i=0; i < 3; i++)
# Line 161 | Line 161 | void SimInfo::calcHmatInv( void ) {
161    smallDiag = fabs(Hmat[0][0]);
162    if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
163    if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
164 <  tol = smallDiag * 1E-6;
164 >  tol = smallDiag * orthoTolerance;
165  
166    orthoRhombic = 1;
167    
# Line 180 | Line 180 | void SimInfo::calcHmatInv( void ) {
180      if( orthoRhombic ){
181        sprintf( painCave.errMsg,
182                 "Hmat is switching from Non-Orthorhombic to OrthoRhombic\n"
183 <               "       If this is a bad thing change the ortho tolerance in SimInfo.\n" );
183 >               "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
184 >               orthoTolerance);
185        simError();
186      }
187      else {
188        sprintf( painCave.errMsg,
189                 "Hmat is switching from Orthorhombic to Non-OrthoRhombic\n"
190 <               "       If this is a bad thing change the ortho tolerance in SimInfo.\n" );
190 >               "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
191 >               orthoTolerance);
192        simError();
193      }
194    }
# Line 525 | Line 527 | void SimInfo::refreshSim(){
527    this->ndf = this->getNDF();
528    this->ndfRaw = this->getNDFraw();
529    this->ndfTrans = this->getNDFtranslational();
528 – }
529 –
530 –
531 – void SimInfo::setRcut( double theRcut ){
532 –
533 –  rCut = theRcut;
534 –  checkCutOffs();
530   }
531  
532   void SimInfo::setDefaultRcut( double theRcut ){
533  
534 <  haveOrigRcut = 1;
540 <  origRcut = theRcut;
534 >  haveRcut = 1;
535    rCut = theRcut;
536  
537    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
538  
539    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
546 – }
547 –
548 – void SimInfo::setEcr( double theEcr ){
549 –
550 –  ecr = theEcr;
551 –  checkCutOffs();
540   }
541  
542   void SimInfo::setDefaultEcr( double theEcr ){
543  
544 <  haveOrigEcr = 1;
545 <  origEcr = theEcr;
544 >  haveEcr = 1;
545 >  ecr = theEcr;
546    
547    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
548  
561 –  ecr = theEcr;
562 –
549    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
550   }
551  
566 – void SimInfo::setEcr( double theEcr, double theEst ){
567 –
568 –  est = theEst;
569 –  setEcr( theEcr );
570 – }
571 –
552   void SimInfo::setDefaultEcr( double theEcr, double theEst ){
553  
554    est = theEst;
# Line 577 | Line 557 | void SimInfo::checkCutOffs( void ){
557  
558  
559   void SimInfo::checkCutOffs( void ){
580 –
581 –  int cutChanged = 0;
560    
561    if( boxIsInit ){
562      
563      //we need to check cutOffs against the box
564 <
565 <    //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)) {
564 >    
565 >    if( rCut > maxCutoff ){
566        sprintf( painCave.errMsg,
567 <               "New Box size is setting the long range cutoff radius "
568 <               "to %lf at time %lf\n",
569 <               maxCutoff, currentTime );
570 <      painCave.isFatal = 0;
567 >               "Box size is too small for the long range cutoff radius, "
568 >               "%G, at time %G\n"
569 >               "  [ %G %G %G ]\n"
570 >               "  [ %G %G %G ]\n"
571 >               "  [ %G %G %G ]\n",
572 >               rCut, currentTime,
573 >               Hmat[0][0], Hmat[0][1], Hmat[0][2],
574 >               Hmat[1][0], Hmat[1][1], Hmat[1][2],
575 >               Hmat[2][0], Hmat[2][1], Hmat[2][2]);
576 >      painCave.isFatal = 1;
577        simError();
610 –      rCut = maxCutoff;
578      }
579 <
580 <
581 <    //detect the change of ecr
582 <    if( maxCutoff > ecr ){
583 <      if( ecr < origEcr ){
584 <        ecr = origEcr;
585 <        if (ecr > maxCutoff) ecr = maxCutoff;
586 <  
587 <          sprintf( painCave.errMsg,
588 <                    "New Box size is setting the electrostaticCutoffRadius "
589 <                    "to %lf at time %lf\n",
590 <                    ecr, currentTime );
591 <            painCave.isFatal = 0;
592 <            simError();
579 >    
580 >    if( haveEcr ){
581 >      if( ecr > maxCutoff ){
582 >        sprintf( painCave.errMsg,
583 >                 "Box size is too small for the electrostatic cutoff radius, "
584 >                 "%G, at time %G\n"
585 >                 "  [ %G %G %G ]\n"
586 >                 "  [ %G %G %G ]\n"
587 >                 "  [ %G %G %G ]\n",
588 >                 ecr, currentTime,
589 >                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
590 >                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
591 >                 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
592 >        painCave.isFatal = 1;
593 >        simError();
594        }
595      }
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 –    
596    } else {
597      // initialize this stuff before using it, OK?
598      sprintf( painCave.errMsg,

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