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38 #ifndef _chargegroup_h
39 #define _chargegroup_h
43 #include "gromacs/math/vectypes.h"
44 #include "gromacs/utility/real.h"
53 void calc_chargegroup_radii(const struct gmx_mtop_t *mtop, rvec *x,
54 real *rvdw1, real *rvdw2,
55 real *rcoul1, real *rcoul2);
56 /* This routine calculates the two largest charge group radii in x,
57 * separately for VdW and Coulomb interactions.
60 void calc_cgcm(FILE *log, int cg0, int cg1, struct t_block *cgs,
61 rvec pos[], rvec cg_cm[]);
62 /* Routine to compute centers of geometry of charge groups. No periodicity
66 void put_charge_groups_in_box (FILE *log, int cg0, int cg1,
67 int ePBC, matrix box, struct t_block *cgs,
70 /* This routine puts charge groups in the periodic box, keeping them
78 #endif /* _chargegroup_h */