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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 859 by mmeineke, Mon Nov 10 21:50:36 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 539 | Line 542 | void SimInfo::setDefaultEcr( double theEcr ){
542   void SimInfo::setDefaultEcr( double theEcr ){
543  
544    haveEcr = 1;
545 +  ecr = theEcr;
546    
547    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
548  
545 –  ecr = theEcr;
546 –
549    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
550   }
551  
# Line 563 | Line 565 | void SimInfo::checkCutOffs( void ){
565      if( rCut > maxCutoff ){
566        sprintf( painCave.errMsg,
567                 "Box size is too small for the long range cutoff radius, "
568 <               "%lf, at time %lf\n",
569 <               rCut, currentTime );
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();
578      }
# Line 573 | Line 581 | void SimInfo::checkCutOffs( void ){
581        if( ecr > maxCutoff ){
582          sprintf( painCave.errMsg,
583                   "Box size is too small for the electrostatic cutoff radius, "
584 <                 "%lf, at time %lf\n",
585 <                 ecr, currentTime );
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        }

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