pro_time_correlation_in_molecule.h

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#ifndef PRO_TIME_CORRELATION_IN_MOLECULE_H
#define PRO_TIME_CORRELATION_IN_MOLECULE_H

#include <processors/processor.h>

class ProTimeCorrelationInMolecule : public Processor {
  int index1_in_mol = 0;
  int index2_in_mol = 0;
  int target_moltype = 1;
  Vec<RowVector3d> initial_vectors;
  Vec<double> initial_reciprocal_norm2;
  Vec<RowArrayXd> coefficients_traj;
  ArrayXXd coefficients_array;
  ArrayXd time_correlation_function;
  void compute_temporary_vectors(
    std::function<void(const RowVector3d &)> callback,
    const ElPtr &el_mols,
    const ElPtr &el_atoms);
 protected:
  virtual void run_impl(
    const int index) override;
 public:
  ProTimeCorrelationInMolecule(
    const Vec<std::pair<ElPtr,ElPtr>> &pairs);
  virtual ~ProTimeCorrelationInMolecule() = default;
  virtual void prepare() override;
  virtual void finish() override;
  void set_indices(
    int index1_in_mol_,
    int index2_in_mol_);
  void set_moltype(
    int target_moltype_);
  const ArrayXXd &get_coefficients_array();
  const ArrayXd &get_time_correlation();
};

#endif