hillclimber 0.1.6__cp314-cp314t-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl

plumed/_lib/include/plumed/maze/Memetic.h

@@ -0,0 +1,799 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+Copyright (c) 2019 Jakub Rydzewski (jr@fizyka.umk.pl). All rights reserved.
+
+See http://www.maze-code.github.io for more information.
+
+This file is part of maze.
+
+maze is free software: you can redistribute it and/or modify it under the
+terms of the GNU Lesser General Public License as published by the Free
+Software Foundation, either version 3 of the License, or (at your option)
+any later version.
+
+maze is distributed in the hope that it will be useful, but WITHOUT ANY
+WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+FOR A PARTICULAR PURPOSE.
+
+See the GNU Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public License
+along with maze. If not, see <https://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_maze_Memetic_h
+#define __PLUMED_maze_Memetic_h
+
+/**
+ * @file Memetic.h
+ *
+ * @author J. Rydzewski (jr@fizyka.umk.pl)
+ */
+
+#include "../core/ActionRegister.h"
+
+#include "Core.h"
+#include "Member.h"
+#include "Optimizer.h"
+
+namespace PLMD {
+namespace maze {
+
+/**
+ * @class Memetic Memetic.h "maze/Memetic.h"
+ *
+ * @brief Memetic algorithms for the optimization of the loss function.
+ */
+class Memetic: public Optimizer {
+public:
+  /**
+   * PLMD constructor.
+   *
+   * @param[in] ao PLMD::ActionOptions&.
+   */
+  explicit Memetic(const ActionOptions& ao);
+
+  /**
+   * Registers PLMD keywords.
+   *
+   * @param[in] keys Keywords.
+   */
+  static void registerKeywords(Keywords& keys);
+
+  /**
+   * Each class deriving from Optimizer needs to override this function.
+   */
+  void optimize() override;
+
+private:
+  /**
+   * Create a set of translations relative to the ligand, each translation
+   * encodes a probable biasing direction.
+   */
+  void initialize_members();
+
+  /**
+   * Score each translation by the loss function.
+   */
+  void score_members();
+
+  /**
+   * Calculate the mean score.
+   */
+  double score_mean();
+
+  /**
+   * Sort the population using heaps, required for finding a minimum of the loss
+   * function.
+   */
+  void sort_members();
+
+  /**
+   * Encode a ligand conformation.
+   */
+  Vector create_coding();
+
+  /**
+   * Check if the vector length is out of bounds.
+   *
+   * @param[in] v Vector length.
+   */
+  bool out_of_bounds(double v);
+
+  /**
+   * Score a single member.
+   *
+   * @param[in] v Member's translation.
+   */
+  double score_member(const Vector& v);
+
+  /**
+   * Print a status.
+   */
+  void print_status() const;
+
+  /**
+   * Select a new population using the roulette selection.
+   */
+  void selection_roulette();
+
+  /**
+   * Perform mating in the population.
+   *
+   * @param[in,out] members Population.
+   */
+  void mating(std::vector<Member>& members);
+
+  /**
+   * Mate two members.
+   *
+   * @param[in,out] m1 1st member.
+   * @param[in,out] m2 2nd member.
+   */
+  void crossover(Member& m1, Member& m2);
+
+  /**
+   * Mutate a member.
+   *
+   * @param[in,out] m Member.
+   */
+  void mutation(Member& m);
+
+  /**
+   * Mutate the population.
+   *
+   * @param[in,out] members Population.
+   */
+  void mutation(std::vector<Member>& members);
+
+protected:
+  /**
+   * Local searches to improve global solutions.
+   */
+
+  /**
+   * Stochastic hill climbing.
+   *
+   * Neighbors with better or equal cost should be accepted, allowing the
+   * technique to navigate across plateaus in the response surface.
+   *
+   * @param[in,out] m Member.
+   * @param[in] params None.
+   */
+  void stochastic_hill_climbing(
+    Member& m,
+    /* none */ const std::vector<double>& params = {}
+  );
+
+  /**
+   * Random-restart hill climbing.
+   *
+   * The algorithm can be restarted and repeated a number of  times after it
+   * converges to provide an improved result.
+   *
+   * @param[in,out] m Member.
+   * @param[in] params Number of restarts.
+   */
+  void random_restart_hill_climbing(
+    Member& m,
+    /* n_restarts */ const std::vector<double>& params = {10}
+  );
+
+  /**
+   * Solis-Wets random walk.
+   *
+   * Adaptive random search algorithm was designed to address the limitations of
+   * the fixed step size. The strategy for adaptive random search is to
+   * continually approximate the optimal step size required to reach the global
+   * optimum in the search space. This is achieved by trialling and adopting
+   * smaller or larger step sizes only if they result in an improvement in the
+   * search performance.
+   *
+   * Very large step sizes are trialled with a much lower frequency. This
+   * strategy of preferring large moves is intended to allow the technique to
+   * escape local optima. Smaller step sizes are adopted if no improvement is
+   * made for an extended period.
+   *
+   * @param[in,out] m Member.
+   * @param[in] params
+   */
+  void adaptive_random_search(
+    Member& m,
+    /* */ const std::vector<double>& params = {1.0, 1.e-5, 2.0, 2.0, 3.0, 3.0}
+  );
+
+  /**
+   * Luus–Jaakola heuristics.
+   *
+   * @param[in,out] m Member.
+   * @param[in] params Bounds.
+   */
+  void luus_jaakola(
+    Member& m,
+    /* bounds */ const std::vector<double>& params
+  );
+
+  /**
+   * Local annealing.
+   *
+   * @param[in,out] m Member.
+   * @param[in] params T, alpha.
+   */
+  void annealing(
+    Member& m,
+    /* T, alpha */const std::vector<double>& params = {300.0, 0.95}
+  );
+
+  /**
+   * Apply local search to members.
+   *
+   * @param[in,out] members Population.
+   */
+  void local_search(std::vector<Member>& members);
+
+protected:
+  /**
+   * Return an optimal biasing direction.
+   */
+  Vector solve();
+
+public:
+  /**
+   * Setters and getters.
+   */
+
+  unsigned int get_capacity() const;
+  void set_capacity(unsigned int);
+
+  unsigned int get_coding_len() const;
+  void set_coding_len(unsigned int);
+
+  unsigned int get_n_local_iterations() const;
+  void set_n_local_iterations(unsigned int);
+
+  unsigned int get_n_global_iterations() const;
+  void set_n_global_iterations(unsigned int);
+
+  double get_mutation_rate() const;
+  void set_mutation_rate(double);
+
+  double get_mating_rate() const;
+  void set_mating_rate(double);
+
+  double get_cauchy_mean() const;
+  void set_cauchy_mean(double);
+
+  double get_cauchy_spread() const;
+  void set_cauchy_spread(double);
+
+  bool is_local_search_on() const;
+  void local_search_on();
+  void local_search_off();
+
+  double get_local_search_rate() const;
+  void set_local_search_rate(double);
+
+  std::string get_local_search_type() const;
+  void set_local_search_type(const std::string&);
+
+protected:
+  //! Population
+  std::vector<Member> members_;
+
+  //! Bound
+  double bound_;
+
+  //! Scores
+  double score_worst_;
+  double score_best_;
+  Member member_best_;
+
+  //! If a local search is performed
+  bool adaptation_;
+
+protected:
+  //! Size of population
+  unsigned int capacity_;
+  //! Length of coding
+  unsigned int coding_len_;
+
+  //! Number of local search iterations
+  unsigned int n_local_iterations_;
+  //! Number of global search iterations, doomsday
+  unsigned int n_global_iterations_;
+
+  //! Probability of mutation
+  double mutation_rate_;
+  //! Probability of mating
+  double mating_rate_;
+
+  //! Mean and spread of cauchy sampler
+  double cauchy_mean_alpha_;
+  double cauchy_mean_beta_;
+
+  //! If local search is employed in sampling
+  bool local_search_on_;
+  //! Rate of local mutation
+  double local_search_rate_;
+  //! Type of local search, stochastic_hill_climbing or adaptive_random_search
+  std::string local_search_type_;
+};
+
+void Memetic::initialize_members() {
+  members_.clear();
+  members_.resize(capacity_);
+
+  for (size_t i = 0; i < capacity_; ++i) {
+    Member m{};
+
+    m.score=0;
+    m.translation=create_coding();
+
+    members_.at(i) = m;
+  }
+}
+
+void Memetic::score_members() {
+  for (size_t i = 0; i < members_.size(); ++i) {
+    double s = score_member(members_[i].translation);
+    members_[i].score=s;
+  }
+}
+
+void Memetic::sort_members() {
+  std::make_heap(
+    members_.begin(),
+    members_.end(),
+    compare
+  );
+
+  std::sort_heap(
+    members_.begin(),
+    members_.end(),
+    compare
+  );
+
+  member_best_ = members_[capacity_ - 1];
+  score_best_ = members_[capacity_ - 1].score;
+  score_worst_ = members_[0].score;
+}
+
+double Memetic::score_mean() {
+  auto acc = [](double s, const Member& m) {
+    return s + m.score;
+  };
+
+  return std::accumulate(
+           members_.begin(),
+           members_.end(),
+           0.0,
+           acc) / capacity_;
+}
+
+void Memetic::selection_roulette() {
+  std::vector<Member> sel(members_);
+  std::vector<double> rel_scores(capacity_, 0.0);
+
+  for (std::size_t i = 0; i < capacity_; ++i) {
+    double r = 1.0 / (members_[i].score + 0.01);
+    rel_scores.at(i) = r;
+  }
+
+  std::vector<double> cum_sum(capacity_, 0.0);
+  std::partial_sum(
+    rel_scores.begin(),
+    rel_scores.end(),
+    cum_sum.begin(),
+    std::plus<double>()
+  );
+
+  double sum = cum_sum.back();
+  members_.clear();
+  members_.resize(capacity_);
+  int chosen = -1;
+
+  for (size_t j = 0; j < capacity_; ++j) {
+    double probability=rnd::next_double(sum);
+    for (size_t i = 0; i < cum_sum.size(); ++i) {
+      if (cum_sum[i] > probability) {
+        chosen = i;
+
+        members_.at(j).score = sel.at(chosen).score;
+        members_.at(j).translation = sel.at(chosen).translation;
+
+        break;
+      }
+    }
+  }
+}
+
+void Memetic::crossover(Member& s1, Member& s2) {
+  size_t i = rnd::next_int(1, coding_len_ - 1);
+
+  Member z1(s1);
+  Member z2(s2);
+
+  for (size_t j = i; j < coding_len_; ++j) {
+    z1.translation[j] = s2.translation[j];
+    z2.translation[j] = s1.translation[j];
+  }
+
+  if (!out_of_bounds(z1.translation.modulo()) && !out_of_bounds(z2.translation.modulo())) {
+    s1 = z1;
+    s2 = z2;
+  }
+}
+
+void Memetic::mutation(Member& m) {
+  int which = rnd::next_int(coding_len_);
+  double v = rnd::next_cauchy(cauchy_mean_alpha_, cauchy_mean_beta_);
+  m.translation[which] += v;
+  if (out_of_bounds(m.translation.modulo())) {
+    m.translation[which] -= v;
+  }
+}
+
+void Memetic::mutation(std::vector<Member>& m) {
+  for (std::vector<Member>::iterator it = m.begin(), end = m.end(); it != end; ++it) {
+    double r = rnd::next_double();
+    if (r < mutation_rate_) {
+      mutation(*it);
+    }
+  }
+}
+
+void Memetic::stochastic_hill_climbing(
+  Member& m,
+  const std::vector<double>& params) {
+  for (std::size_t i = 0; i < n_local_iterations_; ++i) {
+    Member n;
+    n.translation = m.translation;
+    mutation(n);
+    double score_n = score_member(n.translation);
+
+    if (m.score > score_n) {
+      m.translation = n.translation;
+    }
+  }
+}
+
+void Memetic::random_restart_hill_climbing(
+  Member& m,
+  const std::vector<double>& params) {
+  unsigned int n_restarts = static_cast<int>(params[0]);
+  std::vector<Member> s(n_restarts);
+  unsigned int ndx = 0;
+  double min = m.score;
+
+  for (std::size_t r = 0; r < n_restarts; ++r) {
+    Member n = m;
+    stochastic_hill_climbing(n);
+    s[r] = n;
+
+    if (min > n.score) {
+      min = n.score;
+      ndx = r;
+    }
+  }
+
+  m = s[ndx];
+}
+
+void Memetic::annealing(
+  Member& m,
+  const std::vector<double>& params) {
+  double T = params[0];
+  double alpha = params[1];
+
+  for (std::size_t i = 0; i < n_local_iterations_; ++i) {
+    Member n = m;
+    mutation(n);
+    double score_n = score_member(n.translation);
+
+    double probability = std::min(
+                           1.0,
+                           std::exp(-(score_n - m.score) / T)
+                         );
+
+    double r = rnd::next_double();
+
+    if (r < probability) {
+      m = n;
+    }
+
+    T *= alpha;
+  }
+}
+
+void Memetic::luus_jaakola(
+  Member& m,
+  const std::vector<double>& params) {
+  /* TODO */
+}
+
+void Memetic::adaptive_random_search(
+  Member& m,
+  const std::vector<double>& params) {
+  double rho_start = params[0];
+  double rho_lower_bound = params[1];
+  double ex = params[2];
+  double ct = params[3];
+  int s_ex = static_cast<int>(params[4]);
+  int f_ct = static_cast<int>(params[5]);
+
+  unsigned int k = 0;
+  Vector xk = m.translation;
+  int ns = 0;
+  int nf = 0;
+  Vector bk;
+  bk.zero();
+  double rho_k = rho_start;
+
+  while (rho_k > rho_lower_bound && k < n_local_iterations_) {
+    if (ns >= s_ex) {
+      rho_k *= ex;
+    } else if (nf >= f_ct) {
+      rho_k *= ct;
+    }
+
+    std::vector<double> chiv = rnd::next_double(-rho_k, rho_k, 3);
+    Vector chi = tls::vector2Vector(chiv);
+    Vector tmp;
+
+    for (unsigned int i = 0; i < 3; ++i) {
+      tmp[i] = 2.0 * (xk[i] - chi[i]);
+    }
+
+    double score_chi = score_member(chi);
+    double score_xk = score_member(xk);
+    double score_tmp = score_member(tmp);
+
+    if (score_chi < score_xk) {
+      ns++;
+      nf = 0;
+
+      for (unsigned int i = 0; i < 3; i++) {
+        bk[i] = 0.2 * bk[i] + 0.4 * (chi[i] - xk[i]);
+        xk[i] = chi[i];
+      }
+    } else if (score_tmp < score_xk && score_xk <= score_chi) {
+      ns++;
+      nf = 0;
+
+      for (unsigned int i = 0; i < 3; i++) {
+        bk[i] = bk[i] - 0.4 * (chi[i] - xk[i]);
+        xk[i] = 2.0 * xk[i] - chi[i];
+      }
+    } else {
+      ns = 0;
+      nf++;
+
+      for (unsigned int i = 0; i < 3; i++) {
+        bk[i] = 0.5 * bk[i];
+      }
+    }
+
+    k++;
+  }
+
+  m.translation = xk;
+}
+
+void Memetic::local_search(std::vector<Member>& m) {
+  adaptation_ = true;
+
+  if (local_search_on_) {
+    for (std::size_t i = 0; i < capacity_; ++i) {
+      double probability = rnd::next_double();
+
+      if (probability < local_search_rate_) {
+        if (local_search_type_ == "stochastic_hill_climbing") {
+          stochastic_hill_climbing(m[i]);
+        } else if (local_search_type_ == "adaptive_random_search") {
+          adaptive_random_search(m[i]);
+        } else if (local_search_type_ == "random_restart_hill_climbing") {
+          random_restart_hill_climbing(m[i]);
+        }
+      }
+    }
+  }
+
+  adaptation_ = false;
+}
+
+void Memetic::mating(std::vector<Member>& m) {
+  std::vector<Member> offspring;
+
+  while (m.size() != 0) {
+    int j = rnd::next_int(m.size());
+    int i = rnd::next_int(m.size());
+
+    while (i == j) {
+      j=rnd::next_int(m.size());
+    }
+
+    Member m1 = m[i];
+    Member m2 = m[j];
+
+    if (i > j) {
+      m.erase(m.begin() + i);
+      m.erase(m.begin() + j);
+    } else if (j > i) {
+      m.erase(m.begin() + j);
+      m.erase(m.begin() + i);
+    }
+
+    double probability = rnd::next_double();
+    if (probability < mating_rate_) {
+      crossover(m1, m2);
+    }
+
+    offspring.push_back(m1);
+    offspring.push_back(m2);
+  }
+
+  m = offspring;
+  offspring.clear();
+}
+
+Vector Memetic::create_coding() {
+  double s = sampling_radius();
+  double r = rnd::next_double(s);
+
+  return rnd::next_plmd_vector(r);
+}
+
+bool Memetic::out_of_bounds(double v) {
+  double s = sampling_radius();
+
+  return v > s;
+}
+
+double Memetic::score_member(const Vector& coding) {
+  double action = 0;
+  Vector distance;
+  const unsigned nl_size = neighbor_list_->size();
+  Vector dev = coding;
+
+  #pragma omp parallel num_threads(get_n_threads_openmp())
+  {
+    #pragma omp for reduction(+:action)
+    for (unsigned int i = 0; i < nl_size; i++) {
+      unsigned i0 = neighbor_list_->getClosePair(i).first;
+      unsigned i1 = neighbor_list_->getClosePair(i).second;
+
+      if (getAbsoluteIndex(i0) == getAbsoluteIndex(i1)) {
+        continue;
+      }
+
+      if (pbc_) {
+        distance = pbcDistance(getPosition(i0) + dev, getPosition(i1));
+      } else {
+        distance = delta(getPosition(i0) + dev, getPosition(i1));
+      }
+
+      action += pairing(distance.modulo());
+    }
+  }
+
+  return action;
+}
+
+void Memetic::print_status() const {
+  log.printf("Lowest score: %f \n", score_best_);
+}
+
+Vector Memetic::solve() {
+  initialize_members();
+
+  size_t epoch = 0;
+  while (epoch < n_global_iterations_) {
+    score_members();
+
+    selection_roulette();
+    mating(members_);
+    mutation(members_);
+    local_search(members_);
+
+    sort_members();
+
+    epoch++;
+  }
+
+  return member_best_.translation / member_best_.translation.modulo();
+}
+
+inline unsigned int Memetic::get_capacity() const {
+  return capacity_;
+}
+
+inline void Memetic::set_capacity(unsigned int capacity) {
+  capacity_ = capacity;
+}
+
+inline unsigned int Memetic::get_coding_len() const {
+  return coding_len_;
+}
+
+inline void Memetic::set_coding_len(unsigned int coding_len) {
+  coding_len_ = coding_len;
+}
+
+inline unsigned int Memetic::get_n_global_iterations() const {
+  return n_global_iterations_;
+}
+
+inline void Memetic::set_n_global_iterations(unsigned int n_global_iterations) {
+  n_global_iterations_ = n_global_iterations;
+}
+
+inline unsigned int Memetic::get_n_local_iterations() const {
+  return n_local_iterations_;
+}
+
+inline void Memetic::set_n_local_iterations(unsigned int n_local_iterations) {
+  n_local_iterations_ = n_local_iterations;
+}
+
+inline double Memetic::get_mating_rate() const {
+  return mating_rate_;
+}
+
+inline void Memetic::set_mating_rate(double mating_rate) {
+  mating_rate_ = mating_rate;
+}
+
+inline double Memetic::get_mutation_rate() const {
+  return mutation_rate_;
+}
+
+inline void Memetic::set_mutation_rate(double mutation_rate) {
+  mutation_rate_ = mutation_rate;
+}
+
+inline double Memetic::get_cauchy_mean() const {
+  return cauchy_mean_alpha_;
+}
+
+inline void Memetic::set_cauchy_mean(double cauchy_mean_alpha) {
+  cauchy_mean_alpha_ = cauchy_mean_alpha;
+}
+
+inline double Memetic::get_cauchy_spread() const {
+  return cauchy_mean_beta_;
+}
+
+inline void Memetic::set_cauchy_spread(double cauchy_mean_beta) {
+  cauchy_mean_beta_ = cauchy_mean_beta;
+}
+
+inline bool Memetic::is_local_search_on() const {
+  return local_search_on_;
+}
+
+inline void Memetic::local_search_on() {
+  local_search_on_ = true;
+}
+
+inline void Memetic::local_search_off() {
+  local_search_on_ = false;
+}
+
+inline double Memetic::get_local_search_rate() const {
+  return local_search_rate_;
+}
+
+inline void Memetic::set_local_search_rate(double local_search_rate) {
+  local_search_rate_ = local_search_rate;
+}
+
+inline std::string Memetic::get_local_search_type() const {
+  return local_search_type_;
+}
+
+inline void Memetic::set_local_search_type(const std::string& local_search_type) {
+  local_search_type_ = local_search_type;
+}
+
+} // namespace maze
+} // namespace PLMD
+
+#endif // __PLUMED_maze_Memetic_h