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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 841 by mmeineke, Wed Oct 29 17:55:28 2003 UTC vs.
Revision 872 by chrisfen, Fri Nov 21 19:31:05 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 512 | Line 529 | void SimInfo::refreshSim(){
529    this->ndfTrans = this->getNDFtranslational();
530   }
531  
532 + void SimInfo::setDefaultRcut( double theRcut ){
533  
534 < void SimInfo::setRcut( double theRcut ){
517 <
534 >  haveRcut = 1;
535    rCut = theRcut;
519 –  checkCutOffs();
520 – }
536  
537 < void SimInfo::setDefaultRcut( double theRcut ){
537 >  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
538  
539 <  haveOrigRcut = 1;
525 <  origRcut = theRcut;
526 <  rCut = theRcut;
527 < }
528 <
529 < void SimInfo::setEcr( double theEcr ){
530 <
531 <  ecr = theEcr;
532 <  checkCutOffs();
539 >  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
540   }
541  
542   void SimInfo::setDefaultEcr( double theEcr ){
543  
544 <  haveOrigEcr = 1;
538 <  origEcr = theEcr;
539 <  
544 >  haveEcr = 1;
545    ecr = theEcr;
546 < }
546 >  
547 >  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
548  
549 < void SimInfo::setEcr( double theEcr, double theEst ){
544 <
545 <  est = theEst;
546 <  setEcr( theEcr );
549 >  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
550   }
551  
552   void SimInfo::setDefaultEcr( double theEcr, double theEst ){
# Line 554 | Line 557 | void SimInfo::checkCutOffs( void ){
557  
558  
559   void SimInfo::checkCutOffs( void ){
557 –
558 –  int cutChanged = 0;
560    
561    if( boxIsInit ){
562      
563      //we need to check cutOffs against the box
564 <
565 <    //detect the change of rCut
565 <    if(( maxCutoff > rCut )&&(usePBC)){
566 <      if( rCut < origRcut ){
567 <        rCut = origRcut;
568 <        
569 <        if (rCut > maxCutoff)
570 <          rCut = maxCutoff;
571 <  
572 <          sprintf( painCave.errMsg,
573 <                    "New Box size is setting the long range cutoff radius "
574 <                    "to %lf at time %lf\n",
575 <                    rCut, currentTime );
576 <          painCave.isFatal = 0;
577 <          simError();
578 <      }
579 <    }
580 <    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 >               "%lf, at time %lf\n",
569 >               rCut, currentTime );
570 >      painCave.isFatal = 1;
571        simError();
587 –      rCut = maxCutoff;
572      }
573 <
574 <
575 <    //detect the change of ecr
576 <    if( maxCutoff > ecr ){
577 <      if( ecr < origEcr ){
578 <        ecr = origEcr;
579 <        if (ecr > maxCutoff) ecr = maxCutoff;
580 <  
581 <          sprintf( painCave.errMsg,
598 <                    "New Box size is setting the electrostaticCutoffRadius "
599 <                    "to %lf at time %lf\n",
600 <                    ecr, currentTime );
601 <            painCave.isFatal = 0;
602 <            simError();
573 >    
574 >    if( haveEcr ){
575 >      if( ecr > maxCutoff ){
576 >        sprintf( painCave.errMsg,
577 >                 "Box size is too small for the electrostatic cutoff radius, "
578 >                 "%lf, at time %lf\n",
579 >                 ecr, currentTime );
580 >        painCave.isFatal = 1;
581 >        simError();
582        }
583      }
605 –    else if( ecr > maxCutoff){
606 –      sprintf( painCave.errMsg,
607 –               "New Box size is setting the electrostaticCutoffRadius "
608 –               "to %lf at time %lf\n",
609 –               maxCutoff, currentTime  );
610 –      painCave.isFatal = 0;
611 –      simError();      
612 –      ecr = maxCutoff;
613 –    }
614 –
615 –    if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
616 –    
617 –    // rlist is the 1.0 plus max( rcut, ecr )
618 –    
619 –    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
620 –    
621 –    if( cutChanged ){
622 –      
623 –      notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
624 –    }
625 –    
626 –    oldEcr = ecr;
627 –    oldRcut = rCut;
628 –    
584    } else {
585      // initialize this stuff before using it, OK?
586      sprintf( painCave.errMsg,

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