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root/group/branches/new-templateless/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.
branches/new-templateless/OOPSE/libmdtools/SimInfo.cpp (file contents), Revision 852 by mmeineke, Thu Nov 6 18:20:47 2003 UTC

# Line 61 | Line 61 | SimInfo::SimInfo(){
61  
62    myConfiguration = new SimState();
63  
64 +  properties = new GenericData();
65 +
66    wrapMeSimInfo( this );
67   }
68  
# Line 68 | Line 70 | SimInfo::~SimInfo(){
70   SimInfo::~SimInfo(){
71  
72    delete myConfiguration;
73 <
72 <  map<string, GenericData*>::iterator i;
73 <  
74 <  for(i = properties.begin(); i != properties.end(); i++)
75 <    delete (*i).second;
76 <    
73 >  delete properties;    
74   }
75  
76   void SimInfo::setBox(double newBox[3]) {
# Line 145 | Line 142 | void SimInfo::calcHmatInv( void ) {
142   }
143  
144   void SimInfo::calcHmatInv( void ) {
145 <  
145 >
146 >  int oldOrtho;
147    int i,j;
148    double smallDiag;
149    double tol;
# Line 155 | Line 153 | void SimInfo::calcHmatInv( void ) {
153  
154    // Check the inverse to make sure it is sane:
155  
156 <  matMul3( Hmat, HmatInv, sanity );
156 >  // matMul3( Hmat, HmatInv, sanity );
157      
158    // check to see if Hmat is orthorhombic
159 +
160    
161 <  smallDiag = Hmat[0][0];
162 <  if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1];
163 <  if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2];
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 * 1E-6;
167  
168    orthoRhombic = 1;
# Line 170 | Line 171 | void SimInfo::calcHmatInv( void ) {
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 ortho tolerance in SimInfo.\n" );
186 +      simError();
187 +    }
188 +    else {
189 +      sprintf( painCave.errMsg,
190 +               "Hmat is switching from Orthorhombic to Non-OrthoRhombic\n"
191 +               "       If this is a bad thing change the ortho tolerance in SimInfo.\n" );
192 +      simError();
193 +    }
194 +  }
195   }
196  
197   double SimInfo::matDet3(double a[3][3]) {
# Line 524 | Line 541 | void SimInfo::setDefaultRcut( double theRcut ){
541    haveOrigRcut = 1;
542    origRcut = theRcut;
543    rCut = theRcut;
544 +
545 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
546 +
547 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
548   }
549  
550   void SimInfo::setEcr( double theEcr ){
# Line 537 | Line 558 | void SimInfo::setDefaultEcr( double theEcr ){
558    haveOrigEcr = 1;
559    origEcr = theEcr;
560    
561 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
562 +
563    ecr = theEcr;
564 +
565 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
566   }
567  
568   void SimInfo::setEcr( double theEcr, double theEst ){
# Line 619 | Line 644 | void SimInfo::checkCutOffs( void ){
644      ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
645      
646      if( cutChanged ){
622 –      
647        notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
648      }
649      
# Line 636 | Line 660 | void SimInfo::checkCutOffs( void ){
660    
661   }
662  
663 < void SimInfo::addProperty(GenericData* prop){
663 > GenericData* SimInfo::getProperty(char* propName){
664  
665 <  map<string, GenericData*>::iterator result;
642 <  result = properties.find(prop->getID());
643 <  
644 <  //we can't simply use  properties[prop->getID()] = prop,
645 <  //it will cause memory leak if we already contain a propery which has the same name of prop
646 <  
647 <  if(result != properties.end()){
648 <    
649 <    delete (*result).second;
650 <    (*result).second = prop;
651 <      
652 <  }
653 <  else{
654 <
655 <    properties[prop->getID()] = prop;
656 <
657 <  }
658 <    
665 >  return properties->find( propName );
666   }
667  
661 – GenericData* SimInfo::getProperty(const string& propName){
662 –
663 –  map<string, GenericData*>::iterator result;
664 –  
665 –  //string lowerCaseName = ();
666 –  
667 –  result = properties.find(propName);
668 –  
669 –  if(result != properties.end())
670 –    return (*result).second;  
671 –  else  
672 –    return NULL;  
673 – }
674 –
675 – vector<GenericData*> SimInfo::getProperties(){
676 –
677 –  vector<GenericData*> result;
678 –  map<string, GenericData*>::iterator i;
679 –  
680 –  for(i = properties.begin(); i != properties.end(); i++)
681 –    result.push_back((*i).second);
682 –    
683 –  return result;
684 – }
685 –
668   double SimInfo::matTrace3(double m[3][3]){
669    double trace;
670    trace = m[0][0] + m[1][1] + m[2][2];

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