include/chargegroup.h

   1 /*
   2  *
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _chargegroup_h
  37 #define _chargegroup_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "sysstuff.h"
  44 #include "typedefs.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50   extern void calc_chargegroup_radii(const gmx_mtop_t *mtop,rvec *x,
  51                                      real *rvdw1,real *rvdw2,
  52                                      real *rcoul1,real *rcoul2);
  53   /* This routine calculates the two largest charge group radii in x,
  54    * separately for VdW and Coulomb interactions.
  55    */
  56
  57   extern void calc_cgcm(FILE *log,int cg0,int cg1,t_block *cgs,
  58                         rvec pos[],rvec cg_cm[]);
  59   /* Routine to compute centers of geometry of charge groups. No periodicity
  60    * is used.
  61    */
  62
  63   extern void put_charge_groups_in_box (FILE *log,int cg0,int cg1,
  64                                         int ePBC,matrix box,t_block *cgs,
  65                                         rvec pos[],
  66                                         rvec cg_cm[]);
  67   /* This routine puts charge groups in the periodic box, keeping them
  68    * together.
  69    */
  70
  71 #ifdef __cplusplus
  72 }
  73 #endif
  74
  75 #endif  /* _chargegroup_h */