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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 845 by gezelter, Thu Oct 30 18:59:20 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 146 | Line 146 | void SimInfo::calcHmatInv( void ) {
146  
147   void SimInfo::calcHmatInv( void ) {
148    
149 +  int oldOrtho;
150    int i,j;
151    double smallDiag;
152    double tol;
# Line 153 | Line 154 | void SimInfo::calcHmatInv( void ) {
154  
155    invertMat3( Hmat, HmatInv );
156  
156 –  // Check the inverse to make sure it is sane:
157 –
158 –  matMul3( Hmat, HmatInv, sanity );
159 –    
157    // check to see if Hmat is orthorhombic
158    
159 <  smallDiag = Hmat[0][0];
163 <  if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1];
164 <  if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2];
165 <  tol = smallDiag * 1E-6;
159 >  oldOrtho = orthoRhombic;
160  
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 * orthoTolerance;
165 +
166    orthoRhombic = 1;
167    
168    for (i = 0; i < 3; i++ ) {
169      for (j = 0 ; j < 3; j++) {
170        if (i != j) {
171          if (orthoRhombic) {
172 <          if (Hmat[i][j] >= tol) orthoRhombic = 0;
172 >          if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0;
173          }        
174        }
175      }
176    }
177 +
178 +  if( oldOrtho != orthoRhombic ){
179 +    
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 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 orthoBoxTolerance( currently %G ).\n",
191 +               orthoTolerance);
192 +      simError();
193 +    }
194 +  }
195   }
196  
197   double SimInfo::matDet3(double a[3][3]) {
# Line 511 | Line 528 | void SimInfo::refreshSim(){
528    this->ndfRaw = this->getNDFraw();
529    this->ndfTrans = this->getNDFtranslational();
530   }
514 –
515 –
516 – void SimInfo::setRcut( double theRcut ){
531  
518 –  rCut = theRcut;
519 –  checkCutOffs();
520 – }
521 –
532   void SimInfo::setDefaultRcut( double theRcut ){
533  
534 <  haveOrigRcut = 1;
525 <  origRcut = theRcut;
534 >  haveRcut = 1;
535    rCut = theRcut;
536  
537    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
# Line 530 | Line 539 | void SimInfo::setDefaultRcut( double theRcut ){
539    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
540   }
541  
533 – void SimInfo::setEcr( double theEcr ){
534 –
535 –  ecr = theEcr;
536 –  checkCutOffs();
537 – }
538 –
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  
546 –  ecr = theEcr;
547 –
549    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
550   }
551  
551 – void SimInfo::setEcr( double theEcr, double theEst ){
552 –
553 –  est = theEst;
554 –  setEcr( theEcr );
555 – }
556 –
552   void SimInfo::setDefaultEcr( double theEcr, double theEst ){
553  
554    est = theEst;
# Line 562 | Line 557 | void SimInfo::checkCutOffs( void ){
557  
558  
559   void SimInfo::checkCutOffs( void ){
565 –
566 –  int cutChanged = 0;
560    
561    if( boxIsInit ){
562      
563      //we need to check cutOffs against the box
564 <
565 <    //detect the change of rCut
573 <    if(( maxCutoff > rCut )&&(usePBC)){
574 <      if( rCut < origRcut ){
575 <        rCut = origRcut;
576 <        
577 <        if (rCut > maxCutoff)
578 <          rCut = maxCutoff;
579 <  
580 <          sprintf( painCave.errMsg,
581 <                    "New Box size is setting the long range cutoff radius "
582 <                    "to %lf at time %lf\n",
583 <                    rCut, currentTime );
584 <          painCave.isFatal = 0;
585 <          simError();
586 <      }
587 <    }
588 <    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();
595 –      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      }
613 –    else if( ecr > maxCutoff){
614 –      sprintf( painCave.errMsg,
615 –               "New Box size is setting the electrostaticCutoffRadius "
616 –               "to %lf at time %lf\n",
617 –               maxCutoff, currentTime  );
618 –      painCave.isFatal = 0;
619 –      simError();      
620 –      ecr = maxCutoff;
621 –    }
622 –
623 –    if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
624 –    
625 –    // rlist is the 1.0 plus max( rcut, ecr )
626 –    
627 –    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
628 –    
629 –    if( cutChanged ){
630 –      notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
631 –    }
632 –    
633 –    oldEcr = ecr;
634 –    oldRcut = rCut;
635 –    
596    } else {
597      // initialize this stuff before using it, OK?
598      sprintf( painCave.errMsg,

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