| 6 |
|
#include "parse_me.h" |
| 7 |
|
#include "LRI.hpp" |
| 8 |
|
#include "Integrator.hpp" |
| 9 |
+ |
#include "simError.h" |
| 10 |
|
|
| 11 |
|
#ifdef IS_MPI |
| 12 |
|
#include "mpiBASS.h" |
| 20 |
|
#ifdef IS_MPI |
| 21 |
|
strcpy( checkPointMsg, "SimSetup creation successful" ); |
| 22 |
|
MPIcheckPoint(); |
| 23 |
< |
#endif IS_MPI |
| 23 |
> |
#endif // IS_MPI |
| 24 |
|
} |
| 25 |
|
|
| 26 |
|
SimSetup::~SimSetup(){ |
| 46 |
|
#ifdef IS_MPI |
| 47 |
|
throwMPIEvent(NULL); |
| 48 |
|
} |
| 49 |
< |
else recieveParse(); |
| 49 |
> |
else receiveParse(); |
| 50 |
|
#endif |
| 51 |
|
|
| 52 |
|
} |
| 68 |
|
delete dumpMe; |
| 69 |
|
} |
| 70 |
|
#endif |
| 71 |
+ |
|
| 72 |
|
void SimSetup::createSim( void ){ |
| 73 |
|
|
| 74 |
|
MakeStamps *the_stamps; |
| 93 |
|
else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF(); |
| 94 |
|
else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); |
| 95 |
|
else{ |
| 96 |
< |
std::cerr<< "SimSetup Error. Unrecognized force field -> " |
| 97 |
< |
<< force_field << "\n"; |
| 98 |
< |
exit(8); |
| 96 |
> |
sprintf( painCave.errMsg, |
| 97 |
> |
"SimSetup Error. Unrecognized force field -> %s\n", |
| 98 |
> |
force_field ); |
| 99 |
> |
painCave.isFatal = 1; |
| 100 |
> |
simError(); |
| 101 |
|
} |
| 102 |
|
|
| 103 |
+ |
#ifdef IS_MPI |
| 104 |
+ |
strcpy( checkPointMsg, "ForceField creation successful" ); |
| 105 |
+ |
MPIcheckPoint(); |
| 106 |
+ |
#endif // is_mpi |
| 107 |
+ |
|
| 108 |
|
// get the components and calculate the tot_nMol and indvidual n_mol |
| 109 |
|
the_components = the_globals->getComponents(); |
| 110 |
|
components_nmol = new int[n_components]; |
