35 |
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* |
36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
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*/ |
42 |
|
|
43 |
+ |
#ifdef IS_MPI |
44 |
+ |
#include <mpi.h> |
45 |
+ |
#endif |
46 |
+ |
|
47 |
|
#include <algorithm> |
48 |
|
#include <cassert> |
49 |
|
#include <string> |
195 |
|
bool operator== (const OpenMDBitSet & bs1, const OpenMDBitSet &bs2) { |
196 |
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assert(bs1.size() == bs2.size()); |
197 |
|
return std::equal(bs1.bitset_.begin(), bs1.bitset_.end(), bs2.bitset_.begin()); |
198 |
+ |
} |
199 |
+ |
|
200 |
+ |
OpenMDBitSet OpenMDBitSet::parallelReduce() { |
201 |
+ |
OpenMDBitSet result; |
202 |
+ |
|
203 |
+ |
#ifdef IS_MPI |
204 |
+ |
|
205 |
+ |
// This is necessary because std::vector<bool> isn't really a |
206 |
+ |
// std::vector, so we can't pass the address of the first element |
207 |
+ |
// to the MPI call that follows. We first have to convert to a |
208 |
+ |
// std::vector<int> to do the logical_or Allreduce call, then back |
209 |
+ |
// convert it into the vector<bool>. |
210 |
+ |
|
211 |
+ |
std::vector<int> bsInt(bitset_.begin(), bitset_.end()); |
212 |
+ |
|
213 |
+ |
MPI_Allreduce(MPI_IN_PLACE, &bsInt[0], |
214 |
+ |
bsInt.size(), MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
215 |
+ |
|
216 |
+ |
std::transform(bsInt.begin(), bsInt.end(), |
217 |
+ |
std::back_inserter( result.bitset_ ), to_bool<int>()); |
218 |
+ |
#else |
219 |
+ |
|
220 |
+ |
// Not in MPI? Just return a copy of the current bitset: |
221 |
+ |
std::copy(bitset_.begin(), bitset_.end(), |
222 |
+ |
std::back_inserter( result.bitset_ )); |
223 |
+ |
#endif |
224 |
+ |
|
225 |
+ |
return result; |
226 |
|
} |
227 |
|
|
228 |
|
//std::istream& operator>> ( std::istream& is, const OpenMDBitSet& bs) { |