colvargrid_integrate.h

#ifndef COLVARGRID_INTEGRATE_H
#define COLVARGRID_INTEGRATE_H
 
#include "colvargrid.h"
 
 
class colvargrid_integrate : public colvar_grid_scalar
{
  public:
 
  colvargrid_integrate();
 
  virtual ~colvargrid_integrate()
  {}
 
  colvargrid_integrate(std::vector<colvar *> &colvars,
                      std::shared_ptr<colvar_grid_gradient> gradients);
 
  colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients);
 
  int integrate(const int itmax, const cvm::real & tol, cvm::real & err, bool verbose = true);
 
  void update_div_neighbors(const std::vector<int> &ix);
 
  void update_div_local(const std::vector<int> &ix);
 
  void set_div();
 
  inline void set_zero_minimum() {
    add_constant(-1.0 * minimum_value());
  }
 
  bool b_smoothed;
 
 
  protected:
 
  // Reference to gradient grid
  std::shared_ptr<colvar_grid_gradient> gradients;
 
  std::vector<cvm::real> divergence;
 
//   std::vector<cvm::real> inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning
 
  void get_grad(cvm::real * g, std::vector<int> &ix);
 
  void nr_linbcg_sym(const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
                     const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
 
  cvm::real l2norm(const std::vector<cvm::real> &x);
 
  void atimes(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
 
//   /// Inversion of preconditioner matrix
//   void asolve(const std::vector<cvm::real> &b, std::vector<cvm::real> &x);
};
 
#endif