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#define __C |
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#include "brains/fSimulation.h" |
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#include "utils/simError.h" |
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#include "UseTheForce/DarkSide/simulation_interface.h" |
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#include "UseTheForce/notifyCutoffs_interface.h" |
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#include "UseTheForce/fortranWrappers.hpp" |
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//#include "UseTheForce/fortranWrappers.hpp" |
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#include "math/MatVec3.h" |
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useInitXSstate = true; |
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usePBC = 0; |
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useLJ = 0; |
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useSticky = 0; |
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useDirectionalAtoms = 0; |
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useLennardJones = 0; |
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useElectrostatics = 0; |
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useCharges = 0; |
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useDipoles = 0; |
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useReactionField = 0; |
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useGB = 0; |
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useSticky = 0; |
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useGayBerne = 0; |
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useEAM = 0; |
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useShapes = 0; |
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useFLARB = 0; |
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useSolidThermInt = 0; |
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useLiquidThermInt = 0; |
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ngroup = 0; |
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wrapMeSimInfo( this ); |
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} |
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} |
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} |
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setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
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setFortranBox(FortranHmat, FortranHmatInv, &orthoRhombic); |
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} |
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} |
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fInfo.SIM_uses_PBC = usePBC; |
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//fInfo.SIM_uses_LJ = 0; |
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fInfo.SIM_uses_LJ = useLJ; |
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fInfo.SIM_uses_sticky = useSticky; |
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//fInfo.SIM_uses_sticky = 0; |
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fInfo.SIM_uses_charges = useCharges; |
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fInfo.SIM_uses_dipoles = useDipoles; |
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//fInfo.SIM_uses_dipoles = 0; |
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fInfo.SIM_uses_RF = useReactionField; |
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//fInfo.SIM_uses_RF = 0; |
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fInfo.SIM_uses_GB = useGB; |
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if (useSticky || useDipoles || useGayBerne || useShapes) { |
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useDirectionalAtoms = 1; |
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fInfo.SIM_uses_DirectionalAtoms = useDirectionalAtoms; |
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} |
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fInfo.SIM_uses_LennardJones = useLennardJones; |
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if (useCharges || useDipoles) { |
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useElectrostatics = 1; |
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fInfo.SIM_uses_Electrostatics = useElectrostatics; |
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} |
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fInfo.SIM_uses_Charges = useCharges; |
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fInfo.SIM_uses_Dipoles = useDipoles; |
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fInfo.SIM_uses_Sticky = useSticky; |
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fInfo.SIM_uses_GayBerne = useGayBerne; |
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fInfo.SIM_uses_EAM = useEAM; |
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fInfo.SIM_uses_Shapes = useShapes; |
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fInfo.SIM_uses_FLARB = useFLARB; |
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fInfo.SIM_uses_RF = useReactionField; |
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n_exclude = excludes->getSize(); |
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excl = excludes->getFortranArray(); |
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//it may not be a good idea to pass the address of first element in vector |
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//since c++ standard does not require vector to be stored continuously in meomory |
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//Most of the compilers will organize the memory of vector continuously |
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setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
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setFortranSim( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
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&nGlobalExcludes, globalExcludes, molMembershipArray, |
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&mfact[0], &ngroup, &FglobalGroupMembership[0], &isError); |
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rCut = theRcut; |
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rList = rCut + 1.0; |
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notifyFortranCutOffs( &rCut, &rSw, &rList ); |
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notifyFortranCutoffs( &rCut, &rSw, &rList ); |
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} |
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void SimInfo::setDefaultRcut( double theRcut, double theRsw ){ |
