src/gromacs/gmxlib/chargegroup.h

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  37 #ifndef GMX_GMXLIB_CHARGEGROUP_H
  38 #define GMX_GMXLIB_CHARGEGROUP_H
  39
  40 #include <cstdio>
  41
  42 #include "gromacs/math/vectypes.h"
  43 #include "gromacs/utility/real.h"
  44
  45 struct gmx_mtop_t;
  46 struct t_block;
  47
  48 void calc_chargegroup_radii(const gmx_mtop_t *mtop, rvec *x,
  49                             real *rvdw1, real *rvdw2,
  50                             real *rcoul1, real *rcoul2);
  51 /* This routine calculates the two largest charge group radii in x,
  52  * separately for VdW and Coulomb interactions.
  53  */
  54
  55 void calc_cgcm(FILE *log, int cg0, int cg1, const t_block *cgs,
  56                rvec pos[], rvec cg_cm[]);
  57 /* Routine to compute centers of geometry of charge groups. No periodicity
  58  * is used.
  59  */
  60
  61 void put_charge_groups_in_box (FILE *log, int cg0, int cg1,
  62                                int ePBC, matrix box, const t_block *cgs,
  63                                rvec pos[],
  64                                rvec cg_cm[]);
  65 /* This routine puts charge groups in the periodic box, keeping them
  66  * together.
  67  */
  68
  69 #endif