--- trunk/OOPSE-2.0/src/brains/SimInfo.cpp 2004/10/20 18:07:08 1616 +++ trunk/OOPSE-2.0/src/brains/SimInfo.cpp 2004/10/20 20:46:20 1617 @@ -9,8 +9,10 @@ using namespace std; #define __C #include "brains/fSimulation.h" #include "utils/simError.h" +#include "UseTheForce/DarkSide/simulation_interface.h" +#include "UseTheForce/notifyCutoffs_interface.h" -#include "UseTheForce/fortranWrappers.hpp" +//#include "UseTheForce/fortranWrappers.hpp" #include "math/MatVec3.h" @@ -76,7 +78,6 @@ SimInfo::SimInfo(){ ngroup = 0; - wrapMeSimInfo( this ); } @@ -132,7 +133,7 @@ void SimInfo::setBoxM( double theBox[3][3] ){ } } - setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); + setFortranBox(FortranHmat, FortranHmatInv, &orthoRhombic); } @@ -459,7 +460,7 @@ void SimInfo::refreshSim(){ //it may not be a good idea to pass the address of first element in vector //since c++ standard does not require vector to be stored continuously in meomory //Most of the compilers will organize the memory of vector continuously - setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, + setFortranSim( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, &nGlobalExcludes, globalExcludes, molMembershipArray, &mfact[0], &ngroup, &FglobalGroupMembership[0], &isError); @@ -489,7 +490,7 @@ void SimInfo::setDefaultRcut( double theRcut ){ rCut = theRcut; rList = rCut + 1.0; - notifyFortranCutOffs( &rCut, &rSw, &rList ); + notifyFortranCutoffs( &rCut, &rSw, &rList ); } void SimInfo::setDefaultRcut( double theRcut, double theRsw ){