71 |
|
if (worldRank == 0) { |
72 |
|
#endif // is_mpi |
73 |
|
|
74 |
– |
simParams->initalize(); |
74 |
|
set_interface_stamps(stamps, simParams); |
75 |
|
|
76 |
|
#ifdef IS_MPI |
112 |
|
if (ff == NULL) { |
113 |
|
sprintf(painCave.errMsg, |
114 |
|
"ForceField Factory can not create %s force field\n", |
115 |
< |
simParams->getForceField()); |
115 |
> |
simParams->getForceField().c_str()); |
116 |
|
painCave.isFatal = 1; |
117 |
|
simError(); |
118 |
|
} |
187 |
|
|
188 |
|
void SimCreator::gatherParameters(SimInfo *info, const std::string& mdfile) { |
189 |
|
|
190 |
< |
//figure out the ouput file names |
190 |
> |
//figure out the output file names |
191 |
|
std::string prefix; |
192 |
|
|
193 |
|
#ifdef IS_MPI |
603 |
|
//invalid initial coordinate file |
604 |
|
sprintf(painCave.errMsg, |
605 |
|
"Initial configuration file %s should at least contain one frame\n", |
606 |
< |
simParams->getInitialConfig()); |
606 |
> |
simParams->getInitialConfig().c_str()); |
607 |
|
painCave.isFatal = 1; |
608 |
|
simError(); |
609 |
|
} |