fix issue with restoring box-shifted atom coords
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@ -47,17 +47,14 @@ private:
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class Compute *pe;
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double **numdiff_forces; // finite diff forces
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double **temp_x; // original coords
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double **temp_f; // original forces
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double position;
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double image;
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double update_energy(int vflag);
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void force_clear(double **forces);
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void create_groupmap();
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void displace_atom(int local_idx, int direction, int magnitude);
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void reset_atom_position(int local_idx, int direction);
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void calculate_forces(int vflag);
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void calculate_forces();
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void displace_atoms(int, int, int);
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void restore_atoms(int, int);
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double update_energy();
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void force_clear(double **);
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};
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}
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