fix issue with restoring box-shifted atom coords

This commit is contained in:
Steve Plimpton
2020-02-28 12:53:04 -07:00
parent 7a720ee9cf
commit cdb4275ced
2 changed files with 46 additions and 49 deletions

View File

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