| 11 |
|
#include "ReadWrite.hpp" |
| 12 |
|
#include "simError.h" |
| 13 |
|
|
| 14 |
+ |
#ifdef IS_MPI |
| 15 |
+ |
#include "mpiSimulation.hpp" |
| 16 |
+ |
#endif // is_mpi |
| 17 |
|
|
| 18 |
|
InitializeFromFile :: InitializeFromFile( char *in_name ){ |
| 19 |
|
#ifdef IS_MPI |
| 161 |
|
// Check to see that the number of atoms in the intial configuration file is the |
| 162 |
|
// same as declared in simBass. |
| 163 |
|
|
| 164 |
< |
if( n_atoms != entry_plug->mpiSim->getTotAtoms() ){ |
| 164 |
> |
if( n_atoms != mpiSim->getTotAtoms() ){ |
| 165 |
|
sprintf( painCave.errMsg, |
| 166 |
|
"Initialize from File error. %s n_atoms, %d, " |
| 167 |
|
"does not match the BASS file's n_atoms, %d.\n", |
| 182 |
|
|
| 183 |
|
// Read Proc 0 share of the xyz file... |
| 184 |
|
masterIndex = 0; |
| 185 |
< |
for( i=0; i <= entry_plug->mpiSim->getMyAtomEnd(); i++){ |
| 185 |
> |
for( i=0; i <= mpiSim->getMyAtomEnd(); i++){ |
| 186 |
|
|
| 187 |
|
eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
| 188 |
|
if(eof_test == NULL){ |
| 260 |
|
|
| 261 |
|
|
| 262 |
|
else if(worldRank == procIndex){ |
| 263 |
< |
nodeAtomStart = entry_plug->mpiSim->getMyAtomStart(); |
| 264 |
< |
nodeAtomEnd = entry_plug->mpiSim->getMyAtomEnd(); |
| 263 |
> |
nodeAtomStart = mpiSim->getMyAtomStart(); |
| 264 |
> |
nodeAtomEnd = mpiSim->getMyAtomEnd(); |
| 265 |
|
mpiErr = MPI_Send(&nodeAtomsStart,1,MPI_INT,0,MPI_ANY_TAG,MPI_COMM_WORLD); |
| 266 |
|
mpiErr = MPI_Send(&nodeAtomsEnd,1,MPI_INT,0,MPI_ANY_TAG,MPI_COMM_WORLD); |
| 267 |
|
|
| 314 |
|
int n_atoms; |
| 315 |
|
|
| 316 |
|
#ifdef IS_MPI |
| 317 |
< |
n_atoms = entry_plug->mpiSim->getTotAtoms(); |
| 317 |
> |
n_atoms = mpiSim->getTotAtoms(); |
| 318 |
|
#else |
| 319 |
|
n_atoms = entry_plug->n_atoms; |
| 320 |
|
#endi // is_mpi |
