| 35 |  | * | 
| 36 |  | * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). | 
| 37 |  | * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). | 
| 38 | < | * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). | 
| 39 | < | * [4]  Vardeman & Gezelter, in progress (2009). | 
| 38 | > | * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). | 
| 39 | > | * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010). | 
| 40 | > | * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). | 
| 41 |  | */ | 
| 42 |  |  | 
| 43 | + | #ifdef IS_MPI | 
| 44 | + | #include <mpi.h> | 
| 45 | + | #endif | 
| 46 | + |  | 
| 47 |  | #include <algorithm> | 
| 48 |  | #include <cassert> | 
| 49 |  | #include <string> | 
| 50 | + | #include <iterator> | 
| 51 |  |  | 
| 52 |  | #include "utils/OpenMDBitSet.hpp" | 
| 53 |  | #include "utils/Algorithm.hpp" | 
| 69 |  | assert(fromIndex <= toIndex); | 
| 70 |  | assert(fromIndex >=0); | 
| 71 |  | assert(toIndex <= size()); | 
| 72 | < | std::vector<char>::iterator first = bitset_.begin() + fromIndex; | 
| 73 | < | std::vector<char>::iterator last = bitset_.begin() + toIndex; | 
| 72 | > | std::vector<bool>::iterator first = bitset_.begin() + fromIndex; | 
| 73 | > | std::vector<bool>::iterator last = bitset_.begin() + toIndex; | 
| 74 |  |  | 
| 75 |  | std::transform(first, last, first, std::logical_not<bool>()); | 
| 76 |  |  | 
| 80 |  | assert(fromIndex <= toIndex); | 
| 81 |  | assert(fromIndex >=0); | 
| 82 |  | assert(toIndex <= size()); | 
| 83 | < | std::vector<char>::iterator first = bitset_.begin() + fromIndex; | 
| 84 | < | std::vector<char>::iterator last = bitset_.begin() + toIndex; | 
| 83 | > | std::vector<bool>::iterator first = bitset_.begin() + fromIndex; | 
| 84 | > | std::vector<bool>::iterator last = bitset_.begin() + toIndex; | 
| 85 |  |  | 
| 86 |  | OpenMDBitSet result; | 
| 87 |  | std::copy(first, last, std::back_inserter(result.bitset_)); | 
| 89 |  | } | 
| 90 |  |  | 
| 91 |  | bool OpenMDBitSet::none() { | 
| 92 | < | std::vector<char>::iterator i = std::find(bitset_.begin(), bitset_.end(), true); | 
| 92 | > | std::vector<bool>::iterator i = std::find(bitset_.begin(), bitset_.end(), true); | 
| 93 |  | return i == bitset_.end() ? true : false; | 
| 94 |  | } | 
| 95 |  |  | 
| 147 |  | assert(fromIndex <= toIndex); | 
| 148 |  | assert(fromIndex >=0); | 
| 149 |  | assert(toIndex <= size()); | 
| 150 | < | std::vector<char>::iterator first = bitset_.begin() + fromIndex; | 
| 151 | < | std::vector<char>::iterator last = bitset_.begin() + toIndex; | 
| 150 | > | std::vector<bool>::iterator first = bitset_.begin() + fromIndex; | 
| 151 | > | std::vector<bool>::iterator last = bitset_.begin() + toIndex; | 
| 152 |  | std::fill(first, last, value); | 
| 153 |  | } | 
| 154 |  |  | 
| 195 |  | bool operator== (const OpenMDBitSet & bs1, const OpenMDBitSet &bs2) { | 
| 196 |  | 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::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bsInt[0], | 
| 214 | + | bsInt.size(), MPI::INT, MPI::LOR); | 
| 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) { | 
| 231 |  | //} | 
| 232 |  |  | 
| 233 |  | std::ostream& operator<< ( std::ostream& os, const OpenMDBitSet& bs) { | 
| 234 | < | for (int i = 0; i < bs.bitset_.size(); ++i) { | 
| 234 | > | for (unsigned int i = 0; i < bs.bitset_.size(); ++i) { | 
| 235 |  | std::string val = bs[i] ? "true" : "false"; | 
| 236 |  | os << "OpenMDBitSet[" << i <<"] = " << val << std::endl; | 
| 237 |  | } |