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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 941 by gezelter, Tue Jan 13 23:01:43 2004 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 52 | Line 55 | SimInfo::SimInfo(){
55    usePBC = 0;
56    useLJ = 0;
57    useSticky = 0;
58 <  useDipole = 0;
58 >  useCharges = 0;
59 >  useDipoles = 0;
60    useReactionField = 0;
61    useGB = 0;
62    useEAM = 0;
# Line 477 | Line 481 | void SimInfo::refreshSim(){
481  
482    fInfo.dielect = 0.0;
483  
484 <  if( useDipole ){
484 >  if( useDipoles ){
485      if( useReactionField )fInfo.dielect = dielectric;
486    }
487  
# Line 486 | Line 490 | void SimInfo::refreshSim(){
490    fInfo.SIM_uses_LJ = useLJ;
491    fInfo.SIM_uses_sticky = useSticky;
492    //fInfo.SIM_uses_sticky = 0;
493 <  fInfo.SIM_uses_dipoles = useDipole;
493 >  fInfo.SIM_uses_charges = useCharges;
494 >  fInfo.SIM_uses_dipoles = useDipoles;
495    //fInfo.SIM_uses_dipoles = 0;
496    //fInfo.SIM_uses_RF = useReactionField;
497    fInfo.SIM_uses_RF = 0;
# Line 539 | Line 544 | void SimInfo::setDefaultEcr( double theEcr ){
544   void SimInfo::setDefaultEcr( double theEcr ){
545  
546    haveEcr = 1;
547 +  ecr = theEcr;
548    
549    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
550  
545 –  ecr = theEcr;
546 –
551    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
552   }
553  
# Line 563 | Line 567 | void SimInfo::checkCutOffs( void ){
567      if( rCut > maxCutoff ){
568        sprintf( painCave.errMsg,
569                 "Box size is too small for the long range cutoff radius, "
570 <               "%lf, at time %lf\n",
571 <               rCut, currentTime );
570 >               "%G, at time %G\n"
571 >               "  [ %G %G %G ]\n"
572 >               "  [ %G %G %G ]\n"
573 >               "  [ %G %G %G ]\n",
574 >               rCut, currentTime,
575 >               Hmat[0][0], Hmat[0][1], Hmat[0][2],
576 >               Hmat[1][0], Hmat[1][1], Hmat[1][2],
577 >               Hmat[2][0], Hmat[2][1], Hmat[2][2]);
578        painCave.isFatal = 1;
579        simError();
580      }
# Line 573 | Line 583 | void SimInfo::checkCutOffs( void ){
583        if( ecr > maxCutoff ){
584          sprintf( painCave.errMsg,
585                   "Box size is too small for the electrostatic cutoff radius, "
586 <                 "%lf, at time %lf\n",
587 <                 ecr, currentTime );
586 >                 "%G, at time %G\n"
587 >                 "  [ %G %G %G ]\n"
588 >                 "  [ %G %G %G ]\n"
589 >                 "  [ %G %G %G ]\n",
590 >                 ecr, currentTime,
591 >                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
592 >                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
593 >                 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
594          painCave.isFatal = 1;
595          simError();
596        }

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