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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 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC

# Line 49 | Line 49 | SimInfo::SimInfo(){
49    boxIsInit = 0;
50    
51    resetTime = 1e99;
52 –  
52  
53 +  orthoTolerance = 1E-6;
54 +  useInitXSstate = true;
55 +
56    usePBC = 0;
57    useLJ = 0;
58    useSticky = 0;
# Line 146 | Line 148 | void SimInfo::calcHmatInv( void ) {
148  
149   void SimInfo::calcHmatInv( void ) {
150    
151 +  int oldOrtho;
152    int i,j;
153    double smallDiag;
154    double tol;
# Line 153 | Line 156 | void SimInfo::calcHmatInv( void ) {
156  
157    invertMat3( Hmat, HmatInv );
158  
156 –  // Check the inverse to make sure it is sane:
157 –
158 –  matMul3( Hmat, HmatInv, sanity );
159 –    
159    // check to see if Hmat is orthorhombic
160    
161 <  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;
161 >  oldOrtho = orthoRhombic;
162  
163 +  smallDiag = fabs(Hmat[0][0]);
164 +  if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
165 +  if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
166 +  tol = smallDiag * orthoTolerance;
167 +
168    orthoRhombic = 1;
169    
170    for (i = 0; i < 3; i++ ) {
171      for (j = 0 ; j < 3; j++) {
172        if (i != j) {
173          if (orthoRhombic) {
174 <          if (Hmat[i][j] >= tol) orthoRhombic = 0;
174 >          if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0;
175          }        
176        }
177 +    }
178 +  }
179 +
180 +  if( oldOrtho != orthoRhombic ){
181 +    
182 +    if( orthoRhombic ){
183 +      sprintf( painCave.errMsg,
184 +               "Hmat is switching from Non-Orthorhombic to OrthoRhombic\n"
185 +               "       If this is a bad thing, change the orthoBoxTolerance( currently %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 orthoBoxTolerance( currently %G ).\n",
193 +               orthoTolerance);
194 +      simError();
195 +    }
196    }
197   }
198  
# Line 524 | Line 543 | void SimInfo::setDefaultRcut( double theRcut ){
543    haveOrigRcut = 1;
544    origRcut = theRcut;
545    rCut = theRcut;
546 +
547 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
548 +
549 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
550   }
551  
552   void SimInfo::setEcr( double theEcr ){
# Line 537 | Line 560 | void SimInfo::setDefaultEcr( double theEcr ){
560    haveOrigEcr = 1;
561    origEcr = theEcr;
562    
563 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
564 +
565    ecr = theEcr;
566 +
567 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
568   }
569  
570   void SimInfo::setEcr( double theEcr, double theEst ){
# Line 619 | Line 646 | void SimInfo::checkCutOffs( void ){
646      ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
647      
648      if( cutChanged ){
622 –      
649        notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
650      }
651      

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