--- trunk/src/brains/SimInfo.hpp 2004/09/24 16:27:58 3 +++ trunk/src/brains/SimInfo.hpp 2004/10/22 22:54:01 143 @@ -17,7 +17,6 @@ #define __C #include "brains/fSimulation.h" -#include "UseTheForce/fortranWrapDefines.hpp" #include "utils/GenericData.hpp" @@ -89,13 +88,17 @@ class SimInfo{ (public) int usePBC; // whether we use periodic boundry conditions. - int useLJ; - int useSticky; + int useDirectionalAtoms; + int useLennardJones; + int useElectrostatics; int useCharges; int useDipoles; - int useReactionField; - int useGB; + int useSticky; + int useGayBerne; int useEAM; + int useShapes; + int useFLARB; + int useReactionField; bool haveCutoffGroups; bool useInitXSstate; double orthoTolerance; @@ -152,13 +155,6 @@ class SimInfo{ (public) // sets the internal function pointer to fortran. - void setInternal( setFortranSim_TD fSetup, - setFortranBox_TD fBox, - notifyFortranCutOff_TD fCut){ - setFsimulation = fSetup; - setFortranBoxSize = fBox; - notifyFortranCutOffs = fCut; - } int getNDF(); int getNDFraw(); @@ -213,13 +209,7 @@ class SimInfo{ (public) void calcBoxL(); double calcMaxCutOff(); - // private function to initialize the fortran side of the simulation - setFortranSim_TD setFsimulation; - - setFortranBox_TD setFortranBoxSize; - notifyFortranCutOff_TD notifyFortranCutOffs; - //Addtional Properties of SimInfo map properties; void getFortranGroupArrays(SimInfo* info,