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SpatialSearch.h

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/***************************************************************************
 *cr                                                                       
 *cr            (C) Copyright 1995-2019 The Board of Trustees of the           
 *cr                        University of Illinois                       
 *cr                         All Rights Reserved                        
 *cr                                                                   
 ***************************************************************************/

/***************************************************************************
 * RCS INFORMATION:
 *
 *      $RCSfile: SpatialSearch.h,v $
 *      $Author: johns $        $Locker:  $             $State: Exp $
 *      $Revision: 1.7 $        $Date: 2019/01/17 21:21:01 $
 *
 ***************************************************************************
 * DESCRIPTION:
 *
 * Distance based bond search code 
 *
 ***************************************************************************/
#ifndef SPATIALSEARCH_H__
#define SPATIALSEARCH_H__

#include "ResizeArray.h"

struct GridSearchPair {
  int ind1, ind2;
  GridSearchPair *next;
};


struct GridSearchPairlist {
  ResizeArray<int> *pairlist;
  GridSearchPairlist *next;
};

int make_neighborlist(int **nbrlist, int xb, int yb, int zb);

GridSearchPair *vmd_gridsearch1(const float *pos, int n, const int *on, 
                                float dist, int allow_double_counting, 
                                int maxpairs);

GridSearchPair *vmd_gridsearch2(const float *pos, int natoms, const int *A, 
                                const int *B, float pairdist, int maxpairs);

GridSearchPair *vmd_gridsearch3(const float *posA, int natomsA, const int *A, 
                                const float *posB,int natomsB, const int *B,
                                float pairdist, int allow_double_counting, 
                                int maxpairs);

void find_minmax_all(const float *pos, int n, float *min, float *max);


int find_minmax_selected(int n, const int *flgs, const float *pos,
                         float &_xmin, float &_ymin, float &_zmin,
                         float &_xmax, float &_ymax, float &_zmax);


void find_minmax(const float *pos, int n, const int *on,
                 float *min, float *max, int *oncount);


void find_within(const float *xyz, int *flgs, const int *others,
                 int num, float r);

#endif

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