SelectionSet.cpp

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 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#include "selection/SelectionSet.hpp"
 
#include <algorithm>
#include <cassert>
#include <iterator>
#include <string>
 
#ifdef IS_MPI
#include <mpi.h>
#endif
 
namespace OpenMD {
 
  SelectionSet::SelectionSet(std::vector<int> nbits) {
    bitsets_.resize(N_SELECTIONTYPES);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i] = OpenMDBitSet(nbits[i]);
    clearAll();
  }
 
  std::vector<int> SelectionSet::countBits() {
    std::vector<int> result(N_SELECTIONTYPES, 0);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result[i] = bitsets_[i].countBits();
    return result;
  }
 
  void SelectionSet::flip(std::vector<int> bitIndex) {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i].flip(bitIndex[i]);
  }
 
  void SelectionSet::flip(std::vector<int> fromIndex,
                          std::vector<int> toIndex) {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i].flip(fromIndex[i], toIndex[i]);
  }
 
  void SelectionSet::flip() {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i].flip();
  }
 
  std::vector<bool> SelectionSet::get(std::vector<int> bitIndex) {
    std::vector<bool> result(N_SELECTIONTYPES);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result[i] = bitsets_[i].get(bitIndex[i]);
    return result;
  }
 
  SelectionSet SelectionSet::get(std::vector<int> fromIndex,
                                 std::vector<int> toIndex) {
    SelectionSet result;
 
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result.bitsets_[i] = bitsets_[i].get(fromIndex[i], toIndex[i]);
 
    return result;
  }
 
  std::vector<bool> SelectionSet::any() {
    std::vector<bool> result(N_SELECTIONTYPES);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result[i] = bitsets_[i].any();
    return result;
  }
 
  std::vector<bool> SelectionSet::none() {
    std::vector<bool> result(N_SELECTIONTYPES);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result[i] = bitsets_[i].none();
    return result;
  }
 
  std::vector<int> SelectionSet::firstOffBit() const {
    std::vector<int> result(N_SELECTIONTYPES);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result[i] = bitsets_[i].firstOffBit();
    return result;
  }
 
  std::vector<int> SelectionSet::nextOffBit(std::vector<int> fromIndex) const {
    std::vector<int> result(N_SELECTIONTYPES);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result[i] = bitsets_[i].nextOffBit(fromIndex[i]);
    return result;
  }
 
  std::vector<int> SelectionSet::firstOnBit() const {
    std::vector<int> result(N_SELECTIONTYPES);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result[i] = bitsets_[i].firstOnBit();
    return result;
  }
 
  std::vector<int> SelectionSet::nextOnBit(std::vector<int> fromIndex) const {
    std::vector<int> result(N_SELECTIONTYPES);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result[i] = bitsets_[i].nextOnBit(fromIndex[i]);
    return result;
  }
 
  void SelectionSet::andOperator(const SelectionSet& ss) {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i] &= ss.bitsets_[i];
  }
 
  void SelectionSet::orOperator(const SelectionSet& ss) {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i] |= ss.bitsets_[i];
  }
 
  void SelectionSet::xorOperator(const SelectionSet& ss) {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i] ^= ss.bitsets_[i];
  }
 
  // void SelectionSet::setBits(std::vector<int> fromIndex,
  //                           std::vector<int> toIndex, bool value) {
  //  for (int i = 0; i < N_SELECTIONTYPES; i++)
  //    bitsets_[i].setBits(fromIndex[i], toIndex[i], value);
  //}
 
  void SelectionSet::clearAll() {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i].clearAll();
  }
 
  void SelectionSet::setAll() {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i].setAll();
  }
 
  std::vector<int> SelectionSet::size() const {
    std::vector<int> result(N_SELECTIONTYPES);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result[i] = bitsets_[i].size();
    return result;
  }
 
  void SelectionSet::resize(std::vector<int> nbits) {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      bitsets_[i].resize(nbits[i]);
  }
 
  SelectionSet operator|(const SelectionSet& ss1, const SelectionSet& ss2) {
    SelectionSet result(ss1);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result.bitsets_[i] |= ss2.bitsets_[i];
    return result;
  }
 
  SelectionSet operator&(const SelectionSet& ss1, const SelectionSet& ss2) {
    SelectionSet result(ss1);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result.bitsets_[i] &= ss2.bitsets_[i];
    return result;
  }
 
  SelectionSet operator^(const SelectionSet& ss1, const SelectionSet& ss2) {
    SelectionSet result(ss1);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result.bitsets_[i] ^= ss2.bitsets_[i];
    return result;
  }
 
  SelectionSet operator-(const SelectionSet& ss1, const SelectionSet& ss2) {
    SelectionSet result(ss1);
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result.bitsets_[i] -= ss2.bitsets_[i];
    return result;
  }
 
  bool operator==(const SelectionSet& ss1, const SelectionSet& ss2) {
    for (int i = 0; i < N_SELECTIONTYPES; i++) {
      assert(ss1.bitsets_[i].size() == ss2.bitsets_[i].size());
      if (!(ss1.bitsets_[i] == ss2.bitsets_[i])) return false;
    }
 
    return true;
  }
 
  SelectionSet SelectionSet::parallelReduce() {
    SelectionSet result;
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      result.bitsets_[i] = bitsets_[i].parallelReduce();
 
    return result;
  }
 
  // std::istream& operator>> ( std::istream& is, const OpenMDBitSet& bs) {
  //
  //    return is;
  //}
 
  std::ostream& operator<<(std::ostream& os, const SelectionSet& ss) {
    for (int i = 0; i < N_SELECTIONTYPES; i++)
      os << "SelectionSet[" << i << "] = " << ss.bitsets_[i] << std::endl;
    return os;
  }
 
  // void SelectionSet::setBit(std::vector<int> bitIndex, bool value) {
  //  for (int i = 0; i < N_SELECTIONTYPES; i++)
  //    bitsets_[i].setBit(bitIndex[i], value);
  //}
 
}  // namespace OpenMD