include/chargegroup.h

   1 /*
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _chargegroup_h
  37 #define _chargegroup_h
  38
  39 #include "sysstuff.h"
  40 #include "typedefs.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46   void calc_chargegroup_radii(const gmx_mtop_t *mtop,rvec *x,
  47                                      real *rvdw1,real *rvdw2,
  48                                      real *rcoul1,real *rcoul2);
  49   /* This routine calculates the two largest charge group radii in x,
  50    * separately for VdW and Coulomb interactions.
  51    */
  52
  53   void calc_cgcm(FILE *log,int cg0,int cg1,t_block *cgs,
  54                         rvec pos[],rvec cg_cm[]);
  55   /* Routine to compute centers of geometry of charge groups. No periodicity
  56    * is used.
  57    */
  58
  59   void put_charge_groups_in_box (FILE *log,int cg0,int cg1,
  60                                         int ePBC,matrix box,t_block *cgs,
  61                                         rvec pos[],
  62                                         rvec cg_cm[]);
  63   /* This routine puts charge groups in the periodic box, keeping them
  64    * together.
  65    */
  66
  67 #ifdef __cplusplus
  68 }
  69 #endif
  70
  71 #endif  /* _chargegroup_h */