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

Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC vs.
Revision 1031 by tim, Fri Feb 6 18:58:06 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;
# Line 56 | Line 55 | SimInfo::SimInfo(){
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;
63  
64    myConfiguration = new SimState();
65  
66 +  has_minimizer = false;
67 +  the_minimizer =NULL;
68 +
69    wrapMeSimInfo( this );
70   }
71  
# Line 104 | Line 107 | void SimInfo::setBoxM( double theBox[3][3] ){
107                           // [ 2 5 8 ]
108    double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
109  
107 –  
110    if( !boxIsInit ) boxIsInit = 1;
111  
112    for(i=0; i < 3; i++)
# Line 181 | Line 183 | void SimInfo::calcHmatInv( void ) {
183      
184      if( orthoRhombic ){
185        sprintf( painCave.errMsg,
186 <               "Hmat is switching from Non-Orthorhombic to OrthoRhombic\n"
187 <               "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
186 >               "Hmat is switching from Non-Orthorhombic to Orthorhombic Box.\n"
187 >               "\tIf this is a bad thing, change the orthoBoxTolerance\n"
188 >               "\tvariable ( currently set to %G ).\n",
189                 orthoTolerance);
190        simError();
191      }
192      else {
193        sprintf( painCave.errMsg,
194 <               "Hmat is switching from Orthorhombic to Non-OrthoRhombic\n"
195 <               "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
194 >               "Hmat is switching from Orthorhombic to Non-Orthorhombic Box.\n"
195 >               "\tIf this is a bad thing, change the orthoBoxTolerance\n"
196 >               "\tvariable ( currently set to %G ).\n",
197                 orthoTolerance);
198        simError();
199      }
# Line 482 | Line 486 | void SimInfo::refreshSim(){
486  
487    fInfo.dielect = 0.0;
488  
489 <  if( useDipole ){
489 >  if( useDipoles ){
490      if( useReactionField )fInfo.dielect = dielectric;
491    }
492  
# Line 491 | Line 495 | void SimInfo::refreshSim(){
495    fInfo.SIM_uses_LJ = useLJ;
496    fInfo.SIM_uses_sticky = useSticky;
497    //fInfo.SIM_uses_sticky = 0;
498 <  fInfo.SIM_uses_dipoles = useDipole;
498 >  fInfo.SIM_uses_charges = useCharges;
499 >  fInfo.SIM_uses_dipoles = useDipoles;
500    //fInfo.SIM_uses_dipoles = 0;
501 <  //fInfo.SIM_uses_RF = useReactionField;
502 <  fInfo.SIM_uses_RF = 0;
501 >  fInfo.SIM_uses_RF = useReactionField;
502 >  //fInfo.SIM_uses_RF = 0;
503    fInfo.SIM_uses_GB = useGB;
504    fInfo.SIM_uses_EAM = useEAM;
505  
# Line 531 | Line 536 | void SimInfo::refreshSim(){
536    this->ndfTrans = this->getNDFtranslational();
537   }
538  
534 –
535 – void SimInfo::setRcut( double theRcut ){
536 –
537 –  rCut = theRcut;
538 –  checkCutOffs();
539 – }
540 –
539   void SimInfo::setDefaultRcut( double theRcut ){
540  
541 <  haveOrigRcut = 1;
544 <  origRcut = theRcut;
541 >  haveRcut = 1;
542    rCut = theRcut;
543  
544    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
# Line 549 | Line 546 | void SimInfo::setDefaultRcut( double theRcut ){
546    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
547   }
548  
552 – void SimInfo::setEcr( double theEcr ){
553 –
554 –  ecr = theEcr;
555 –  checkCutOffs();
556 – }
557 –
549   void SimInfo::setDefaultEcr( double theEcr ){
550  
551 <  haveOrigEcr = 1;
552 <  origEcr = theEcr;
551 >  haveEcr = 1;
552 >  ecr = theEcr;
553    
554    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
555  
565 –  ecr = theEcr;
566 –
556    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
557   }
558  
570 – void SimInfo::setEcr( double theEcr, double theEst ){
571 –
572 –  est = theEst;
573 –  setEcr( theEcr );
574 – }
575 –
559   void SimInfo::setDefaultEcr( double theEcr, double theEst ){
560  
561    est = theEst;
# Line 581 | Line 564 | void SimInfo::checkCutOffs( void ){
564  
565  
566   void SimInfo::checkCutOffs( void ){
584 –
585 –  int cutChanged = 0;
567    
568    if( boxIsInit ){
569      
570      //we need to check cutOffs against the box
571 <
572 <    //detect the change of rCut
592 <    if(( maxCutoff > rCut )&&(usePBC)){
593 <      if( rCut < origRcut ){
594 <        rCut = origRcut;
595 <        
596 <        if (rCut > maxCutoff)
597 <          rCut = maxCutoff;
598 <  
599 <          sprintf( painCave.errMsg,
600 <                    "New Box size is setting the long range cutoff radius "
601 <                    "to %lf at time %lf\n",
602 <                    rCut, currentTime );
603 <          painCave.isFatal = 0;
604 <          simError();
605 <      }
606 <    }
607 <    else if ((rCut > maxCutoff)&&(usePBC)) {
571 >    
572 >    if( rCut > maxCutoff ){
573        sprintf( painCave.errMsg,
574 <               "New Box size is setting the long range cutoff radius "
575 <               "to %lf at time %lf\n",
576 <               maxCutoff, currentTime );
577 <      painCave.isFatal = 0;
574 >               "Box size is too small for the long range cutoff radius, "
575 >               "%G, at time %G\n"
576 >               "\t[ %G %G %G ]\n"
577 >               "\t[ %G %G %G ]\n"
578 >               "\t[ %G %G %G ]\n",
579 >               rCut, currentTime,
580 >               Hmat[0][0], Hmat[0][1], Hmat[0][2],
581 >               Hmat[1][0], Hmat[1][1], Hmat[1][2],
582 >               Hmat[2][0], Hmat[2][1], Hmat[2][2]);
583 >      painCave.isFatal = 1;
584        simError();
614 –      rCut = maxCutoff;
585      }
586 <
587 <
588 <    //detect the change of ecr
589 <    if( maxCutoff > ecr ){
590 <      if( ecr < origEcr ){
591 <        ecr = origEcr;
592 <        if (ecr > maxCutoff) ecr = maxCutoff;
593 <  
594 <          sprintf( painCave.errMsg,
595 <                    "New Box size is setting the electrostaticCutoffRadius "
596 <                    "to %lf at time %lf\n",
597 <                    ecr, currentTime );
598 <            painCave.isFatal = 0;
599 <            simError();
586 >    
587 >    if( haveEcr ){
588 >      if( ecr > maxCutoff ){
589 >        sprintf( painCave.errMsg,
590 >                 "Box size is too small for the electrostatic cutoff radius, "
591 >                 "%G, at time %G\n"
592 >                 "\t[ %G %G %G ]\n"
593 >                 "\t[ %G %G %G ]\n"
594 >                 "\t[ %G %G %G ]\n",
595 >                 ecr, currentTime,
596 >                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
597 >                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
598 >                 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
599 >        painCave.isFatal = 1;
600 >        simError();
601        }
602      }
632 –    else if( ecr > maxCutoff){
633 –      sprintf( painCave.errMsg,
634 –               "New Box size is setting the electrostaticCutoffRadius "
635 –               "to %lf at time %lf\n",
636 –               maxCutoff, currentTime  );
637 –      painCave.isFatal = 0;
638 –      simError();      
639 –      ecr = maxCutoff;
640 –    }
641 –
642 –    if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
643 –    
644 –    // rlist is the 1.0 plus max( rcut, ecr )
645 –    
646 –    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
647 –    
648 –    if( cutChanged ){
649 –      notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
650 –    }
651 –    
652 –    oldEcr = ecr;
653 –    oldRcut = rCut;
654 –    
603    } else {
604      // initialize this stuff before using it, OK?
605      sprintf( painCave.errMsg,
606 <             "Trying to check cutoffs without a box. Be smarter.\n" );
606 >             "Trying to check cutoffs without a box.\n"
607 >             "\tOOPSE should have better programmers than that.\n" );
608      painCave.isFatal = 1;
609      simError();      
610    }

Diff Legend

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