--- trunk/OOPSE/libmdtools/SimSetup.hpp 2003/07/15 17:57:04 614 +++ trunk/OOPSE/libmdtools/SimSetup.hpp 2003/07/15 18:52:16 616 @@ -16,7 +16,7 @@ class SimSetup{ (public) SimSetup(); ~SimSetup(); - void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; } + void setSimInfo( SimInfo* the_info ) { info = the_info; } void parseFile( char* fileName ); void createSim( void ); @@ -32,6 +32,8 @@ class SimSetup{ (public) void finalInfoCheck( void ); void initSystemCoords( void ); void makeOutNames(void); + void makeIntegrator(void); + void initFortran(void); void createFF( void ); void compList( void ); @@ -61,6 +63,7 @@ class SimSetup{ (public) SimInfo* info; int n_components; + int globalAtomIndex; char force_field[100]; char ensemble[100];