MDX: force/setup.h Source File

00001 /*
00002  * Copyright (C) 2006 by David J. Hardy.  All rights reserved.
00003  */
00004 
00012 #ifndef SETUP_H
00013 #define SETUP_H
00014 
00015 #ifdef __cplusplus
00016 extern "C" {
00017 #endif
00018 
00019   int force_setup_domain(Force *fobj, ForceDomain *fdom,
00020       const MD_Dvec pos[], const int32 sel[], int32 sel_len);
00021   void force_cleanup_domain(Force *);
00022 
00023   int force_setup_selection(Force *fobj, ForceSelect *fsel);
00024   void force_cleanup_selection(Force *);
00025 
00026   int force_setup_gridcells(Force *, double mincellsize, int32 shell);
00027   void force_cleanup_gridcells(Force *);
00028 
00029   int force_setup_pairlists(Force *, double outer_cutoff,
00030       const int32 sel[], int32 sel_len);
00031   void force_cleanup_pairlists(Force *);
00032 
00033   int force_setup_vdwparams(Force *);
00034   void force_cleanup_vdwparams(Force *);
00035 
00036   int force_setup_exclusions(Force *);
00037   void force_cleanup_exclusions(Force *);
00038 
00039   int force_setup_bres(Force *);
00040   void force_cleanup_bres(Force *);
00041 
00042   int force_safe_buckingham_params(
00043       double *A,
00044       double *B,
00045       double *Rswitch,
00046       double *uRswitch,
00047       double *Rtop,
00048       double *uRtop,
00049       double a,
00050       double b,
00051       double c);
00052 
00053 #ifdef __cplusplus
00054 }
00055 #endif
00056 
00057 #endif /* SETUP_H */