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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 660 by tim, Thu Jul 31 19:59:34 2003 UTC vs.
Revision 763 by tim, Mon Sep 15 16:52:02 2003 UTC

# Line 26 | Line 26 | SimInfo::SimInfo(){
26   SimInfo::SimInfo(){
27    excludes = NULL;
28    n_constraints = 0;
29 +  nZconstraints = 0;
30    n_oriented = 0;
31    n_dipoles = 0;
32    ndf = 0;
33    ndfRaw = 0;
34 +  nZconstraints = 0;
35    the_integrator = NULL;
36    setTemp = 0;
37    thermalTime = 0.0;
38    currentTime = 0.0;
39    rCut = 0.0;
40 +  origRcut = -1.0;
41    ecr = 0.0;
42 +  origEcr = -1.0;
43    est = 0.0;
44    oldEcr = 0.0;
45    oldRcut = 0.0;
# Line 54 | Line 58 | SimInfo::SimInfo(){
58    useGB = 0;
59    useEAM = 0;
60  
61 +  myConfiguration = new SimState();
62 +
63    wrapMeSimInfo( this );
64   }
65 +
66  
67   SimInfo::~SimInfo(){
68  
69 +  delete myConfiguration;
70 +
71    map<string, GenericData*>::iterator i;
72    
73    for(i = properties.begin(); i != properties.end(); i++)
74      delete (*i).second;
75 <
67 <  
75 >    
76   }
77  
78   void SimInfo::setBox(double newBox[3]) {
# Line 302 | Line 310 | void SimInfo::calcBoxL( void ){
310    dsq = dx*dx + dy*dy + dz*dz;
311    boxL[2] = sqrt( dsq );
312    if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
313 +  
314 +  checkCutOffs();
315  
316   }
317  
# Line 356 | Line 366 | int SimInfo::getNDF(){
366    ndf = ndf_local;
367   #endif
368  
369 <  ndf = ndf - 3;
369 >  ndf = ndf - 3 - nZconstraints;
370  
371    return ndf;
372   }
# Line 468 | Line 478 | void SimInfo::checkCutOffs( void ){
478  
479    int cutChanged = 0;
480  
481 +
482 +
483    if( boxIsInit ){
484      
485      //we need to check cutOffs against the box
486 <    
487 <    if( maxCutoff > rCut ){
486 >  
487 >    if(( maxCutoff > rCut )&&(usePBC)){
488        if( rCut < origRcut ){
489          rCut = origRcut;
490          if (rCut > maxCutoff) rCut = maxCutoff;
# Line 501 | Line 513 | void SimInfo::checkCutOffs( void ){
513      }
514  
515  
516 <    if (rCut > maxCutoff) {
516 >    if ((rCut > maxCutoff)&&(usePBC)) {
517        sprintf( painCave.errMsg,
518                 "New Box size is setting the long range cutoff radius "
519                 "to %lf\n",
# Line 587 | Line 599 | vector<GenericData*> SimInfo::getProperties(){
599    return result;
600   }
601  
602 + double SimInfo::matTrace3(double m[3][3]){
603 +  double trace;
604 +  trace = m[0][0] + m[1][1] + m[2][2];
605  
606 +  return trace;
607 + }

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