// Exec_SortEnsembleData::Execute()
Exec::RetType Exec_SortEnsembleData::Execute(CpptrajState& State, ArgList& argIn)
{
debug_ = State.Debug();
DataSetList setsToSort;
std::string dsarg = argIn.GetStringNext();
while (!dsarg.empty()) {
setsToSort += State.DSL().GetMultipleSets( dsarg );
dsarg = argIn.GetStringNext();
}
int err = 0;
# ifdef MPI
// For now, require ensemble mode in parallel.
if (!Parallel::EnsembleIsSetup()) {
rprinterr("Error: Data set ensemble sort requires ensemble mode in parallel.\n");
return CpptrajState::ERR;
}
// Only TrajComm masters have complete data.
if (Parallel::TrajComm().Master()) {
comm_ = Parallel::MasterComm();
# endif
DataSetList OutputSets;
err = SortData( setsToSort, OutputSets );
if (err == 0) {
// Remove unsorted sets.
for (DataSetList::const_iterator ds = setsToSort.begin(); ds != setsToSort.end(); ++ds)
State.DSL().RemoveSet( *ds );
// Add sorted sets.
for (DataSetList::const_iterator ds = OutputSets.begin(); ds != OutputSets.end(); ++ds)
State.DSL().AddSet( *ds );
// Since sorted sets have been transferred to master DSL, OutputSets now
// just has copies.
OutputSets.SetHasCopies( true );
mprintf("\tSorted sets:\n");
OutputSets.List();
}
# ifdef MPI
}
if (Parallel::World().CheckError( err ))
# else
if (err != 0)
# endif
return CpptrajState::ERR;
return CpptrajState::OK;
}
// Exec_SortEnsembleData::SortData()
int Exec_SortEnsembleData::SortData(DataSetList const& setsToSort, DataSetList& OutputSets)
const
{
int err = 0;
if (setsToSort.empty()) {
rprinterr("Error: No sets selected.\n");
err = 1;
}
if (CheckError(err)) return 1;
mprintf("\tSorting the following sets:\n");
setsToSort.List();
# ifdef MPI
// Number of sets to sort should be equal to # members I am responsible for.
if (Parallel::N_Ens_Members() != (int)setsToSort.size()) {
rprinterr("Internal Error: Number of ensemble members (%i) != # sets to sort (%zu)\n",
Parallel::N_Ens_Members(), setsToSort.size());
return 1;
}
# endif
DataSet::DataType dtype = setsToSort[0]->Type();
unsigned int maxSize = 0;
for (DataSetList::const_iterator ds = setsToSort.begin(); ds != setsToSort.end(); ++ds) {
if ((*ds)->Size() < 1) { //TODO check sizes match
rprinterr("Error: Set '%s' is empty.\n", (*ds)->legend());
err = 1;
break;
}
if (ds == setsToSort.begin())
maxSize = (*ds)->Size();
else if ((*ds)->Size() < maxSize) {
rprintf("Warning: Set '%s' has fewer frames (%zu) than previous set(s) (%u)\n"
"Warning: Only using the first %zu frames of all sets.\n",
(*ds)->legend(), (*ds)->Size(), maxSize, (*ds)->Size());
maxSize = (unsigned int)(*ds)->Size();
} else if ((*ds)->Size() > maxSize) {
rprintf("Warning: Set '%s' has more frames (%zu) than previous set(s) (%u)\n"
"Warning: Only using the first %u frames of all sets.\n",
(*ds)->legend(), (*ds)->Size(), maxSize, maxSize);
}
if (dtype != (*ds)->Type()) {
rprinterr("Error: Set '%s' has different type than first set.\n", (*ds)->legend());
err = 1;
break;
}
}
if (CheckError(err)) return 1;
# ifdef MPI
unsigned int threadSize = maxSize;
comm_.AllReduce( &maxSize, &threadSize, 1, MPI_UNSIGNED, MPI_MIN );
typedef std::vector<int> Iarray;
Iarray Dtypes( comm_.Size(), -1 );
if ( comm_.AllGather( &dtype, 1, MPI_INT, &Dtypes[0] ) ) return 1;
for (int rank = 1; rank < comm_.Size(); rank++)
if (Dtypes[0] != Dtypes[rank]) {
rprinterr("Error: Set types on rank %i do not match types on rank 0.\n", rank);
err = 1;
break;
}
if (comm_.CheckError( err )) return 1;
# endif
// Only work for pH data for now.
if (dtype != DataSet::PH_EXPL && dtype != DataSet::PH_IMPL) {
rprinterr("Error: Only works for pH REMD data for now.\n");
return 1;
}
err = Sort_pH_Data( setsToSort, OutputSets, maxSize );
return err;
}