--- trunk/mdtools/interface_implementation/SimSetup.cpp 2002/11/14 22:00:39 175 +++ trunk/mdtools/interface_implementation/SimSetup.cpp 2002/11/14 22:00:44 176 @@ -6,6 +6,7 @@ #include "parse_me.h" #include "LRI.hpp" #include "Integrator.hpp" +#include "simError.h" #ifdef IS_MPI #include "mpiBASS.h" @@ -19,7 +20,7 @@ SimSetup::SimSetup(){ #ifdef IS_MPI strcpy( checkPointMsg, "SimSetup creation successful" ); MPIcheckPoint(); -#endif IS_MPI +#endif // IS_MPI } SimSetup::~SimSetup(){ @@ -45,7 +46,7 @@ void SimSetup::parseFile( char* fileName ){ #ifdef IS_MPI throwMPIEvent(NULL); } - else recieveParse(); + else receiveParse(); #endif } @@ -67,6 +68,7 @@ void SimSetup::createSim( void ){ delete dumpMe; } #endif + void SimSetup::createSim( void ){ MakeStamps *the_stamps; @@ -91,11 +93,18 @@ void SimSetup::createSim( void ){ else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF(); else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); else{ - std::cerr<< "SimSetup Error. Unrecognized force field -> " - << force_field << "\n"; - exit(8); + sprintf( painCave.errMsg, + "SimSetup Error. Unrecognized force field -> %s\n", + force_field ); + painCave.isFatal = 1; + simError(); } +#ifdef IS_MPI + strcpy( checkPointMsg, "ForceField creation successful" ); + MPIcheckPoint(); +#endif // is_mpi + // get the components and calculate the tot_nMol and indvidual n_mol the_components = the_globals->getComponents(); components_nmol = new int[n_components];