BondSearch.h Source File

00001 /***************************************************************************
00002  *cr                                                                       
00003  *cr            (C) Copyright 1995-2019 The Board of Trustees of the           
00004  *cr                        University of Illinois                       
00005  *cr                         All Rights Reserved                        
00006  *cr                                                                   
00007  ***************************************************************************/
00008 
00009 /***************************************************************************
00010  * RCS INFORMATION:
00011  *
00012  *      $RCSfile: BondSearch.h,v $
00013  *      $Author: johns $        $Locker:  $             $State: Exp $
00014  *      $Revision: 1.27 $       $Date: 2019/01/17 21:20:58 $
00015  *
00016  ***************************************************************************
00017  * DESCRIPTION:
00018  *
00019  * Distance based bond search code 
00020  *
00021  ***************************************************************************/
00022 
00023 #ifndef BONDSEARCH_H__
00024 #define BONDSEARCH_H__
00025 
00026 #include "ResizeArray.h"
00027 #include "SpatialSearch.h"
00028 
00029 class Timestep;
00030 class BaseMolecule;
00031 
00037 GridSearchPairlist *vmd_gridsearch_bonds(const float *pos, const float *radii,
00038                                          int n, float dist, int maxpairs);
00039 
00044 int vmd_bond_search(BaseMolecule *mol, const Timestep *ts, 
00045                     float cutoff, int dupcheck);
00046 
00049 int vmd_bondsearch_thr(const float *pos, const float *radii,
00050                        GridSearchPairlist * cur, int totb, 
00051                        int **boxatom, int *numinbox, int **nbrlist, 
00052                        int maxpairs, float pairdist);
00053 
00054 
00055 
00056 #endif
00057