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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 874 by mmeineke, Fri Nov 21 20:10:02 2003 UTC vs.
Revision 999 by chrisfen, Fri Jan 30 15:01:09 2004 UTC

# Line 55 | 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 179 | Line 180 | void SimInfo::calcHmatInv( void ) {
180      
181      if( orthoRhombic ){
182        sprintf( painCave.errMsg,
183 <               "Hmat is switching from Non-Orthorhombic to OrthoRhombic\n"
184 <               "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
183 >               "Hmat is switching from Non-Orthorhombic to Orthorhombic Box.\n"
184 >               "\tIf this is a bad thing, change the orthoBoxTolerance\n"
185 >               "\tvariable ( currently set to %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",
191 >               "Hmat is switching from Orthorhombic to Non-Orthorhombic Box.\n"
192 >               "\tIf this is a bad thing, change the orthoBoxTolerance\n"
193 >               "\tvariable ( currently set to %G ).\n",
194                 orthoTolerance);
195        simError();
196      }
# Line 480 | Line 483 | void SimInfo::refreshSim(){
483  
484    fInfo.dielect = 0.0;
485  
486 <  if( useDipole ){
486 >  if( useDipoles ){
487      if( useReactionField )fInfo.dielect = dielectric;
488    }
489  
# Line 489 | Line 492 | void SimInfo::refreshSim(){
492    fInfo.SIM_uses_LJ = useLJ;
493    fInfo.SIM_uses_sticky = useSticky;
494    //fInfo.SIM_uses_sticky = 0;
495 <  fInfo.SIM_uses_dipoles = useDipole;
495 >  fInfo.SIM_uses_charges = useCharges;
496 >  fInfo.SIM_uses_dipoles = useDipoles;
497    //fInfo.SIM_uses_dipoles = 0;
498 <  //fInfo.SIM_uses_RF = useReactionField;
499 <  fInfo.SIM_uses_RF = 0;
498 >  fInfo.SIM_uses_RF = useReactionField;
499 >  //fInfo.SIM_uses_RF = 0;
500    fInfo.SIM_uses_GB = useGB;
501    fInfo.SIM_uses_EAM = useEAM;
502  
# Line 566 | Line 570 | void SimInfo::checkCutOffs( void ){
570        sprintf( painCave.errMsg,
571                 "Box size is too small for the long range cutoff radius, "
572                 "%G, at time %G\n"
573 <               "  [ %G %G %G ]\n"
574 <               "  [ %G %G %G ]\n"
575 <               "  [ %G %G %G ]\n",
573 >               "\t[ %G %G %G ]\n"
574 >               "\t[ %G %G %G ]\n"
575 >               "\t[ %G %G %G ]\n",
576                 rCut, currentTime,
577                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
578                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
# Line 582 | Line 586 | void SimInfo::checkCutOffs( void ){
586          sprintf( painCave.errMsg,
587                   "Box size is too small for the electrostatic cutoff radius, "
588                   "%G, at time %G\n"
589 <                 "  [ %G %G %G ]\n"
590 <                 "  [ %G %G %G ]\n"
591 <                 "  [ %G %G %G ]\n",
589 >                 "\t[ %G %G %G ]\n"
590 >                 "\t[ %G %G %G ]\n"
591 >                 "\t[ %G %G %G ]\n",
592                   ecr, currentTime,
593                   Hmat[0][0], Hmat[0][1], Hmat[0][2],
594                   Hmat[1][0], Hmat[1][1], Hmat[1][2],
# Line 596 | Line 600 | void SimInfo::checkCutOffs( void ){
600    } else {
601      // initialize this stuff before using it, OK?
602      sprintf( painCave.errMsg,
603 <             "Trying to check cutoffs without a box. Be smarter.\n" );
603 >             "Trying to check cutoffs without a box.\n"
604 >             "\tOOPSE should have better programmers than that.\n" );
605      painCave.isFatal = 1;
606      simError();      
607    }

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