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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 965 by gezelter, Mon Jan 19 21:17:39 2004 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;
58 <  useDipole = 0;
58 >  useCharges = 0;
59 >  useDipoles = 0;
60    useReactionField = 0;
61    useGB = 0;
62    useEAM = 0;
# Line 102 | Line 104 | void SimInfo::setBoxM( double theBox[3][3] ){
104                           // [ 2 5 8 ]
105    double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
106  
105 –  
107    if( !boxIsInit ) boxIsInit = 1;
108  
109    for(i=0; i < 3; i++)
# Line 161 | Line 162 | void SimInfo::calcHmatInv( void ) {
162    smallDiag = fabs(Hmat[0][0]);
163    if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
164    if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
165 <  tol = smallDiag * 1E-6;
165 >  tol = smallDiag * orthoTolerance;
166  
167    orthoRhombic = 1;
168    
# Line 179 | Line 180 | void SimInfo::calcHmatInv( void ) {
180      
181      if( orthoRhombic ){
182        sprintf( painCave.errMsg,
183 <               "Hmat is switching from Non-Orthorhombic to OrthoRhombic\n"
184 <               "       If this is a bad thing change the ortho tolerance in SimInfo.\n" );
183 >               "Hmat is switching from Non-Orthorhombic to Orthorhombic Box.\n"
184 >               "\tIf this is a bad thing, change the orthoBoxTolerance\n"
185 >               "\tvariable ( currently set to %G ).\n",
186 >               orthoTolerance);
187        simError();
188      }
189      else {
190        sprintf( painCave.errMsg,
191 <               "Hmat is switching from Orthorhombic to Non-OrthoRhombic\n"
192 <               "       If this is a bad thing change the ortho tolerance in SimInfo.\n" );
191 >               "Hmat is switching from Orthorhombic to Non-Orthorhombic Box.\n"
192 >               "\tIf this is a bad thing, change the orthoBoxTolerance\n"
193 >               "\tvariable ( currently set to %G ).\n",
194 >               orthoTolerance);
195        simError();
196      }
197    }
# Line 478 | Line 483 | void SimInfo::refreshSim(){
483  
484    fInfo.dielect = 0.0;
485  
486 <  if( useDipole ){
486 >  if( useDipoles ){
487      if( useReactionField )fInfo.dielect = dielectric;
488    }
489  
# Line 487 | Line 492 | void SimInfo::refreshSim(){
492    fInfo.SIM_uses_LJ = useLJ;
493    fInfo.SIM_uses_sticky = useSticky;
494    //fInfo.SIM_uses_sticky = 0;
495 <  fInfo.SIM_uses_dipoles = useDipole;
495 >  fInfo.SIM_uses_charges = useCharges;
496 >  fInfo.SIM_uses_dipoles = useDipoles;
497    //fInfo.SIM_uses_dipoles = 0;
498    //fInfo.SIM_uses_RF = useReactionField;
499    fInfo.SIM_uses_RF = 0;
# Line 525 | Line 531 | void SimInfo::refreshSim(){
531    this->ndf = this->getNDF();
532    this->ndfRaw = this->getNDFraw();
533    this->ndfTrans = this->getNDFtranslational();
528 – }
529 –
530 –
531 – void SimInfo::setRcut( double theRcut ){
532 –
533 –  rCut = theRcut;
534 –  checkCutOffs();
534   }
535  
536   void SimInfo::setDefaultRcut( double theRcut ){
537  
538 <  haveOrigRcut = 1;
540 <  origRcut = theRcut;
538 >  haveRcut = 1;
539    rCut = theRcut;
540  
541    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
# Line 545 | Line 543 | void SimInfo::setEcr( double theEcr ){
543    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
544   }
545  
548 – void SimInfo::setEcr( double theEcr ){
549 –
550 –  ecr = theEcr;
551 –  checkCutOffs();
552 – }
553 –
546   void SimInfo::setDefaultEcr( double theEcr ){
547  
548 <  haveOrigEcr = 1;
549 <  origEcr = theEcr;
548 >  haveEcr = 1;
549 >  ecr = theEcr;
550    
551    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
552  
561 –  ecr = theEcr;
562 –
553    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
554   }
555  
566 – void SimInfo::setEcr( double theEcr, double theEst ){
567 –
568 –  est = theEst;
569 –  setEcr( theEcr );
570 – }
571 –
556   void SimInfo::setDefaultEcr( double theEcr, double theEst ){
557  
558    est = theEst;
# Line 577 | Line 561 | void SimInfo::checkCutOffs( void ){
561  
562  
563   void SimInfo::checkCutOffs( void ){
580 –
581 –  int cutChanged = 0;
564    
565    if( boxIsInit ){
566      
567      //we need to check cutOffs against the box
568 <
569 <    //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)) {
568 >    
569 >    if( rCut > maxCutoff ){
570        sprintf( painCave.errMsg,
571 <               "New Box size is setting the long range cutoff radius "
572 <               "to %lf at time %lf\n",
573 <               maxCutoff, currentTime );
574 <      painCave.isFatal = 0;
571 >               "Box size is too small for the long range cutoff radius, "
572 >               "%G, at time %G\n"
573 >               "\t[ %G %G %G ]\n"
574 >               "\t[ %G %G %G ]\n"
575 >               "\t[ %G %G %G ]\n",
576 >               rCut, currentTime,
577 >               Hmat[0][0], Hmat[0][1], Hmat[0][2],
578 >               Hmat[1][0], Hmat[1][1], Hmat[1][2],
579 >               Hmat[2][0], Hmat[2][1], Hmat[2][2]);
580 >      painCave.isFatal = 1;
581        simError();
610 –      rCut = maxCutoff;
582      }
583 <
584 <
585 <    //detect the change of ecr
586 <    if( maxCutoff > ecr ){
587 <      if( ecr < origEcr ){
588 <        ecr = origEcr;
589 <        if (ecr > maxCutoff) ecr = maxCutoff;
590 <  
591 <          sprintf( painCave.errMsg,
592 <                    "New Box size is setting the electrostaticCutoffRadius "
593 <                    "to %lf at time %lf\n",
594 <                    ecr, currentTime );
595 <            painCave.isFatal = 0;
596 <            simError();
583 >    
584 >    if( haveEcr ){
585 >      if( ecr > maxCutoff ){
586 >        sprintf( painCave.errMsg,
587 >                 "Box size is too small for the electrostatic cutoff radius, "
588 >                 "%G, at time %G\n"
589 >                 "\t[ %G %G %G ]\n"
590 >                 "\t[ %G %G %G ]\n"
591 >                 "\t[ %G %G %G ]\n",
592 >                 ecr, currentTime,
593 >                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
594 >                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
595 >                 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
596 >        painCave.isFatal = 1;
597 >        simError();
598        }
599      }
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 –    
600    } else {
601      // initialize this stuff before using it, OK?
602      sprintf( painCave.errMsg,
603 <             "Trying to check cutoffs without a box. Be smarter.\n" );
603 >             "Trying to check cutoffs without a box.\n"
604 >             "\tOOPSE should have better programmers than that.\n" );
605      painCave.isFatal = 1;
606      simError();      
607    }

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