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root/group/trunk/OOPSE-4/src/brains/SimInfo.cpp
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Comparing trunk/OOPSE-4/src/brains/SimInfo.cpp (file contents):
Revision 1617 by chuckv, Wed Oct 20 20:46:20 2004 UTC vs.
Revision 1636 by chrisfen, Fri Oct 22 22:54:01 2004 UTC

# Line 57 | Line 57 | SimInfo::SimInfo(){
57    useInitXSstate = true;
58  
59    usePBC = 0;
60 <  useLJ = 0;
61 <  useSticky = 0;
60 >  useDirectionalAtoms = 0;
61 >  useLennardJones = 0;
62 >  useElectrostatics = 0;
63    useCharges = 0;
64    useDipoles = 0;
65 <  useReactionField = 0;
66 <  useGB = 0;
65 >  useSticky = 0;
66 >  useGayBerne = 0;
67    useEAM = 0;
68 +  useShapes = 0;
69 +  useFLARB = 0;
70 +
71    useSolidThermInt = 0;
72    useLiquidThermInt = 0;
73  
# Line 433 | Line 437 | void SimInfo::refreshSim(){
437    }
438  
439    fInfo.SIM_uses_PBC = usePBC;
440 <  //fInfo.SIM_uses_LJ = 0;
441 <  fInfo.SIM_uses_LJ = useLJ;
442 <  fInfo.SIM_uses_sticky = useSticky;
443 <  //fInfo.SIM_uses_sticky = 0;
444 <  fInfo.SIM_uses_charges = useCharges;
445 <  fInfo.SIM_uses_dipoles = useDipoles;
446 <  //fInfo.SIM_uses_dipoles = 0;
447 <  fInfo.SIM_uses_RF = useReactionField;
448 <  //fInfo.SIM_uses_RF = 0;
449 <  fInfo.SIM_uses_GB = useGB;
440 >
441 >  if (useSticky || useDipoles || useGayBerne || useShapes) {
442 >    useDirectionalAtoms = 1;
443 >    fInfo.SIM_uses_DirectionalAtoms = useDirectionalAtoms;
444 >  }
445 >
446 >  fInfo.SIM_uses_LennardJones = useLennardJones;
447 >
448 >  if (useCharges || useDipoles) {
449 >    useElectrostatics = 1;
450 >    fInfo.SIM_uses_Electrostatics = useElectrostatics;
451 >  }
452 >
453 >  fInfo.SIM_uses_Charges = useCharges;
454 >  fInfo.SIM_uses_Dipoles = useDipoles;
455 >  fInfo.SIM_uses_Sticky = useSticky;
456 >  fInfo.SIM_uses_GayBerne = useGayBerne;
457    fInfo.SIM_uses_EAM = useEAM;
458 +  fInfo.SIM_uses_Shapes = useShapes;
459 +  fInfo.SIM_uses_FLARB = useFLARB;
460 +  fInfo.SIM_uses_RF = useReactionField;
461  
462    n_exclude = excludes->getSize();
463    excl = excludes->getFortranArray();

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