include/chargegroup.h

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  38
  39 #ifndef _chargegroup_h
  40 #define _chargegroup_h
  41 #include "visibility.h"
  42 #include "sysstuff.h"
  43 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 GMX_LIBGMX_EXPORT
  50   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 GMX_LIBGMX_EXPORT
  58   void calc_cgcm(FILE *log,int cg0,int cg1,t_block *cgs,
  59                         rvec pos[],rvec cg_cm[]);
  60   /* Routine to compute centers of geometry of charge groups. No periodicity
  61    * is used.
  62    */
  63
  64 GMX_LIBGMX_EXPORT
  65   void put_charge_groups_in_box (FILE *log,int cg0,int cg1,
  66                                         int ePBC,matrix box,t_block *cgs,
  67                                         rvec pos[],
  68                                         rvec cg_cm[]);
  69   /* This routine puts charge groups in the periodic box, keeping them
  70    * together.
  71    */
  72
  73 #ifdef __cplusplus
  74 }
  75 #endif
  76
  77 #endif  /* _chargegroup_h */