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Map.c


/* 
A* -------------------------------------------------------------------
B* This file contains source code for the PyMOL computer program
C* Copyright (c) Schrodinger, LLC. 
D* -------------------------------------------------------------------
E* It is unlawful to modify or remove this copyright notice.
F* -------------------------------------------------------------------
G* Please see the accompanying LICENSE file for further information. 
H* -------------------------------------------------------------------
I* Additional authors of this source file include:
-*   Larry Coopet (various optimizations)
-* 
-*
Z* ------------------------------------------------------------------- */

#include"os_predef.h"
#include"os_std.h"

#include"MemoryDebug.h"
#include"Err.h"
#include"OOMac.h"
#include"Map.h"
#include"Setting.h"
#include"Feedback.h"
#include"MemoryCache.h"
#include"Base.h"

#ifndef true
#define true 1
#endif

#ifndef false
#define false 0
#endif

static MapType *_MapNew(PyMOLGlobals * G, float range, float *vert, int nVert,
                        float *extent, int *flag, int group_id, int block_id);

float MapGetDiv(MapType * I)
{
  return I->Div;
}

void MapFree(MapType * I)
{
  if(I) {
    CacheFreeP(I->G, I->Head, I->group_id, I->block_base + cCache_map_head_offset, false);
    CacheFreeP(I->G, I->Link, I->group_id, I->block_base + cCache_map_link_offset, false);
    CacheFreeP(I->G, I->EHead, I->group_id, I->block_base + cCache_map_ehead_offset,
               false);
    CacheFreeP(I->G, I->EMask, I->group_id, I->block_base + cCache_map_emask_offset,
               false);
    VLACacheFreeP(I->G, I->EList, I->group_id, I->block_base + cCache_map_elist_offset,
                  false);
  }
  OOFreeP(I);
}

void MapCacheInit(MapCache * M, MapType * I, int group_id, int block_base)
{
  PyMOLGlobals *G = I->G;
  M->G = G;
  M->block_base = I->block_base;
  M->Cache =
    CacheCalloc(G, int, I->NVert, group_id, block_base + cCache_map_cache_offset);
  M->CacheLink =
    CacheAlloc(G, int, I->NVert, group_id, block_base + cCache_map_cache_link_offset);
  ErrChkPtr(G, M->Cache);
  ErrChkPtr(G, M->CacheLink);
  M->CacheStart = -1;
  /*  p=M->Cache;
     for(a=0;a<I->NVert;a++)
     *(p++) = 0; */
}

void MapCacheReset(MapCache * M)
{
  register int i = M->CacheStart;
  register int *cachep = M->Cache;
  register int *clinkp = M->CacheLink;
  register int i1 = 0, i2 = 0, i3 = 0, i4 = 0, ii;
  while(i >= 0) {               /* believe it or not, unrolling gives us almost 10%!!! */
    ii = clinkp[i];
    i1 = i;
    i = ii;
    if(ii >= 0) {
      ii = clinkp[ii];
      i2 = i;
      i = ii;
    }
    cachep[i1] = 0;             /* this doesn't look safe, but it is. i1-i4 are always valid indices */
    if(ii >= 0) {
      ii = clinkp[ii];
      i3 = i;
      i = ii;
    }
    cachep[i2] = 0;             /* this doesn't look safe, but it is. i1-i4 are always valid indices */
    if(ii >= 0) {
      ii = clinkp[ii];
      i4 = i;
      i = ii;
    }
    cachep[i3] = 0;             /* this doesn't look safe, but it is. i1-i4 are always valid indices */
    cachep[i4] = 0;             /* this doesn't look safe, but it is. i1-i4 are always valid indices */
  }
  M->CacheStart = -1;
}

void MapCacheFree(MapCache * M, int group_id, int block_base)
{
  CacheFreeP(M->G, M->Cache, group_id, block_base + cCache_map_cache_offset, false);
  CacheFreeP(M->G, M->CacheLink, group_id, block_base + cCache_map_cache_link_offset,
             false);
}

#define MapSafety 0.01F

int MapInside(MapType * I, float *v, int *a, int *b, int *c)
{                               /* special version for ray-tracing */
  register int atmp, btmp, ctmp;
  register float iDiv = I->recipDiv;

  atmp = (int) ((v[0] - I->Min[0]) * iDiv) + MapBorder;
  btmp = (int) ((v[1] - I->Min[1]) * iDiv) + MapBorder;
  ctmp = (int) ((v[2] - I->Min[2]) * iDiv) + MapBorder;

  if(atmp < I->iMin[0]) {
    if((I->iMin[0] - atmp) > 3)
      return (-1);
    else
      atmp = I->iMin[0];
  } else if(atmp > I->iMax[0]) {
    if((atmp - I->iMax[0]) > 3)
      return (-1);
    else
      atmp = I->iMax[0];
  }

  if(btmp < I->iMin[1]) {
    if((I->iMin[1] - btmp) > 3)
      return (-1);
    else
      btmp = I->iMin[1];
  } else if(btmp > I->iMax[1]) {
    if((btmp - I->iMax[1]) > 3)
      return (-1);
    else
      btmp = I->iMax[1];
  }

  /*    printf("%d %d %d\n",ctmp,I->iMin[2],I->iMax[2]); */
  if(ctmp < I->iMin[2]) {
    if((I->iMin[2] - ctmp) > 3)
      return (-1);
    else
      ctmp = I->iMin[2];
  } else if(ctmp > I->iMax[2]) {
    if((ctmp - I->iMax[2]) > 3)
      return (0);               /* just keep searching... */
    else
      ctmp = I->iMax[2];
  }

  /*   printf("%d %d %d %d %d %d %d %d %d\n",
     atmp,I->iMin[0],I->iMax[0],
     btmp,I->iMin[1],I->iMax[1],
     ctmp,I->iMin[2],I->iMax[2]);
   */

  if(!*(MapEStart(I, atmp, btmp, ctmp)))
    return (0);

  *a = atmp;
  *b = btmp;
  *c = ctmp;

  return (1);
}

int MapInsideXY(MapType * I, float *v, int *a, int *b, int *c)
{                               /* special version for ray-tracing */
  int atmp, btmp, ctmp;
  const float iDiv = I->recipDiv;

  atmp = (int) ((v[0] - I->Min[0]) * iDiv) + MapBorder;
  btmp = (int) ((v[1] - I->Min[1]) * iDiv) + MapBorder;
  ctmp = (int) ((v[2] - I->Min[2]) * iDiv) + MapBorder + 1;

  if(atmp < I->iMin[0]) {
    if((I->iMin[0] - atmp) > 1)
      return (false);
    else
      atmp = I->iMin[0];
  } else if(atmp > I->iMax[0]) {
    if((atmp - I->iMax[0]) > 1)
      return (false);
    else
      atmp = I->iMax[0];
  }

  if(btmp < I->iMin[1]) {
    if((I->iMin[1] - btmp) > 1)
      return (false);
    else
      btmp = I->iMin[1];
  } else if(btmp > I->iMax[1]) {
    if((btmp - I->iMax[1]) > 1)
      return (false);
    else
      btmp = I->iMax[1];
  }

  if(!*(I->EMask + I->Dim[1] * atmp + btmp))
    return (false);

  if(ctmp < I->iMin[2])
    ctmp = I->iMin[2];
  else if(ctmp > I->iMax[2])
    ctmp = I->iMax[2];

  *a = atmp;
  *b = btmp;
  *c = ctmp;

  return (true);
}

#define ELIST_GROW_FACTOR 3

void MapSetupExpressXY(MapType * I, int n_vert, int negative_start)
{                               /* setup a list of XY neighbors for each square */
  PyMOLGlobals *G = I->G;
  int n, a, b, c, flag;
  register int d, e, i;
  unsigned int mapSize;
  int st, dim2;
  int n_alloc = n_vert * 15;    /* emprical est. */

  PRINTFD(G, FB_Map)
    " MapSetupExpressXY-Debug: entered.\n" ENDFD;

  mapSize = I->Dim[0] * I->Dim[1] * I->Dim[2];
  I->EHead =
    CacheCalloc(G, int, mapSize, I->group_id, I->block_base + cCache_map_ehead_offset);
  ErrChkPtr(G, I->EHead);
  I->EList = VLACacheMalloc(G, n_alloc, sizeof(int), ELIST_GROW_FACTOR, 0,
                            I->group_id, I->block_base + cCache_map_elist_offset);
  I->EMask = CacheCalloc(G, int, I->Dim[0] * I->Dim[1],
                         I->group_id, I->block_base + cCache_map_emask_offset);

  n = 1;
  dim2 = I->Dim[2];

  for(a = I->iMin[0]; a <= I->iMax[0]; a++) {
    for(b = I->iMin[1]; b <= I->iMax[1]; b++) {
      for(c = I->iMin[2]; c <= I->iMax[2]; c++) {       /* a better alternative exists... */
        int *iPtr1 = (I->Head + ((a - 1) * I->D1D2) + ((b - 1) * dim2) + c);

        st = n;
        flag = false;

        for(d = a - 1; d <= a + 1; d++) {
          /*int    *iPtr2  = (I->Head + (d * I->D1D2) + ((b-1)*dim2) + c); */
          int *iPtr2 = iPtr1;

          for(e = b - 1; e <= b + 1; e++) {
            /*i      = *MapFirst(I,d,e,c); */
            i = *iPtr2;
            if(i >= 0) {
              flag = true;
              while(i >= 0) {

                VLACacheCheck(G, I->EList, int, n, I->group_id,
                              I->block_base + cCache_map_elist_offset);
                I->EList[n] = i;
                n++;
                i = MapNext(I, i);
              }
            }

            iPtr2 += dim2;
          }

          iPtr1 += I->D1D2;
        }

        if(flag) {
          *(I->EMask + I->Dim[1] * a + b) = true;
          *(MapEStart(I, a, b, c)) = negative_start ? -st : st;
          VLACacheCheck(G, I->EList, int, n, I->group_id,
                        I->block_base + cCache_map_elist_offset);
          I->EList[n] = -1;
          n++;
        }
      }
    }
  }

  PRINTFB(G, FB_Map, FB_Blather)
    " MapSetupExpressXY: %d rows in express table\n", n ENDFB(G);

  I->NEElem = n;
  VLACacheSize(G, I->EList, int, I->NEElem, I->group_id,
               I->block_base + cCache_map_elist_offset);
  PRINTFD(G, FB_Map)
    " MapSetupExpressXY-Debug: leaving...\n" ENDFD;
}

void MapSetupExpressXYVert(MapType * I, float *vert, int n_vert, int negative_start)
{                               /* setup a list of XY neighbors for each square */
  PyMOLGlobals *G = I->G;
  int h, n, a, b, c;
  int j, k, dim2;
  float *v;
  int *eBase, *hBase;
  int n_alloc = n_vert * 15;    /* emprical est. */

  PRINTFD(G, FB_Map)
    " MapSetupExpressXYVert-Debug: entered n_vert = %d negative_start = %d\n", n_vert,
    negative_start ENDFD;

  /*mapSize        = I->Dim[0]*I->Dim[1]*I->Dim[2]; */
  I->EHead = CacheCalloc(G, int, I->Dim[0] * I->Dim[1] * I->Dim[2],
                         I->group_id, I->block_base + cCache_map_ehead_offset);
  I->EMask = CacheCalloc(G, int, I->Dim[0] * I->Dim[1],
                         I->group_id, I->block_base + cCache_map_emask_offset);
  ErrChkPtr(G, I->EHead);
  I->EList = VLACacheMalloc(G, n_alloc, sizeof(int), ELIST_GROW_FACTOR, 0, I->group_id, I->block_base + cCache_map_elist_offset);       /* autozero */

  n = 1;
  v = vert;
  dim2 = I->Dim[2];

  for(h = 0; h < n_vert; h++) {
    MapLocus(I, v, &j, &k, &c);

    eBase = I->EHead + ((j - 1) * I->D1D2) + ((k - 1) * dim2) + c;
    hBase = I->Head + (((j - 1) - 1) * I->D1D2);

    for(a = j - 1; a <= j + 1; a++) {
      int *ePtr1 = eBase;

      for(b = k - 1; b <= k + 1; b++) {
        if(*ePtr1 == 0) {       /* if we haven't yet expanded this voxel... */
          int st = n;
          int flag = false;
          int *hPtr1 = hBase + dim2 * (b - 1) + (c - 1);

          register int d, e, f;

          for(d = a - 1; d <= a + 1; d++) {
            int *hPtr2 = hPtr1;
            for(e = b - 1; e <= b + 1; e++) {
              int *hPtr3 = hPtr2;
              for(f = c - 1; f <= c + 1; f++) {
                /*                register int i = *MapFirst(I,d,e,f); */
                register int i = *hPtr3;

                if(i > -1) {
                  flag = true;
                  while(i > -1) {
                    VLACacheCheck(G, I->EList, int, n, I->group_id,
                                  I->block_base + cCache_map_elist_offset);
                    I->EList[n] = i;
                    n++;
                    i = MapNext(I, i);
                  }
                }
                hPtr3++;
              }
              hPtr2 += dim2;
            }
            hPtr1 += I->D1D2;
          }

          if(flag) {
            *(I->EMask + I->Dim[1] * a + b) = true;
            *(MapEStart(I, a, b, c)) = negative_start ? -st : st;
            VLACacheCheck(G, I->EList, int, n, I->group_id,
                          I->block_base + cCache_map_elist_offset);
            I->EList[n] = -1;
            n++;
          }
        }

        ePtr1 += dim2;
      }

      eBase += I->D1D2;
      hBase += I->D1D2;
    }

    v += 3;
  }

  PRINTFB(G, FB_Map, FB_Blather)
    " MapSetupExpressXYVert: %d rows in express table\n", n ENDFB(G);

  I->NEElem = n;
  VLACacheSize(G, I->EList, int, I->NEElem, I->group_id,
               I->block_base + cCache_map_elist_offset);

  PRINTFD(G, FB_Map)
    " MapSetupExpressXYVert-Debug: leaving...\n" ENDFD;
}

void MapSetupExpressPerp(MapType * I, float *vert, float front, int nVertHint,
                         int negative_start, int *spanner)
{
  PyMOLGlobals *G = I->G;
  int n = 0;
  int a, b, c, i;

  unsigned int mapSize;
  int st;
  int n_alloc = nVertHint * 15; /* emprical est. */

  register int iMin0 = I->iMin[0];
  register int iMin1 = I->iMin[1];
  register int iMax0 = I->iMax[0];
  register int iMax1 = I->iMax[1];
  register float iDiv = I->recipDiv;
  register float min0 = I->Min[0] * iDiv;
  register float min1 = I->Min[1] * iDiv;
  register float base0, base1;
  register float perp_factor, premult, *v0;
  register int *emask, dim1, *link, *ptr1, *ptr2;

  PRINTFD(G, FB_Map)
    " MapSetupExpress-Debug: entered.\n" ENDFD;

  mapSize = I->Dim[0] * I->Dim[1] * I->Dim[2];
  I->EHead = CacheCalloc(G, int, mapSize,
                         I->group_id, I->block_base + cCache_map_ehead_offset);
  ErrChkPtr(G, I->EHead);
  I->EList = VLACacheMalloc(G, n_alloc, sizeof(int), ELIST_GROW_FACTOR, 0,
                            I->group_id, I->block_base + cCache_map_elist_offset);

  I->EMask = CacheCalloc(G, int, I->Dim[0] * I->Dim[1],
                         I->group_id, I->block_base + cCache_map_emask_offset);

  emask = I->EMask;
  dim1 = I->Dim[1];
  link = I->Link;
  premult = -front * iDiv;

  n = 1;
  for(a = (iMin0 - 1); a <= (iMax0 + 1); a++)
    for(b = (iMin1 - 1); b <= (iMax1 + 1); b++)
      for(c = (I->iMin[2] - 1); c <= (I->iMax[2] + 1); c++) {

        register int d, e, f;

        /* compute a "shadow" mask for all vertices */

        i = *MapFirst(I, a, b, c);
        while(i >= 0) {
          v0 = vert + 3 * i;
          perp_factor = premult / v0[2];
          base0 = v0[0] * perp_factor;
          base1 = v0[1] * perp_factor;

          d = (int) (base0 - min0);
          e = (int) (base1 - min1);

          d += MapBorder;
          e += MapBorder;

          if(d < iMin0) {
            d = iMin0;
          } else if(d > iMax0) {
            d = iMax0;
          }

          if(e < iMin1) {
            e = iMin1;
          } else if(e > iMax1) {
            e = iMax1;
          }
          i = link[i];
          ptr2 = (ptr1 = emask + dim1 * (d - 1) + (e - 1));
          *(ptr2++) = true;
          *(ptr2++) = true;
          *(ptr2++) = true;
          ptr2 = (ptr1 += dim1);
          *(ptr2++) = true;
          *(ptr2++) = true;
          *(ptr2++) = true;
          ptr2 = (ptr1 += dim1);
          *(ptr2++) = true;
          *(ptr2++) = true;
          *(ptr2++) = true;
        }

        {
          const int am1 = a - 1, ap1 = a + 1, bm1 = b - 1, bp1 = b + 1, cm1 = c - 1, cp1 =
            c + 1;
          const int dim2 = I->Dim[2];
          register int flag = false;
          register int *hPtr1 = I->Head + ((am1) * I->D1D2) + ((bm1) * dim2) + cm1;
          st = n;
          for(d = am1; d <= ap1; d++) {
            register int *hPtr2 = hPtr1;
            for(e = bm1; e <= bp1; e++) {
              register int *hPtr3 = hPtr2;
              for(f = cm1; f <= cp1; f++) {
                i = *(hPtr3++);
                /*                i=*MapFirst(I,d,e,f); */
                if(i >= 0) {
                  flag = true;
                  while(i >= 0) {
                    if((!spanner) || (f == c) || spanner[i]) {
                      /* for non-voxel-spanners, only spread in the XY plane (memory use ~ 9X instead of 27X -- a big difference!) */
                      VLACacheCheck(G, I->EList, int, n, I->group_id,
                                    I->block_base + cCache_map_elist_offset);
                      I->EList[n] = i;
                      n++;
                    }
                    i = link[i];
                  }
                }
              }
              hPtr2 += dim2;
            }
            hPtr1 += I->D1D2;
          }
          if(flag) {
            *(MapEStart(I, a, b, c)) = negative_start ? -st : st;
            VLACacheCheck(G, I->EList, int, n, I->group_id,
                          I->block_base + cCache_map_elist_offset);
            I->EList[n] = -1;
            n++;
          }
        }
      }
  PRINTFB(G, FB_Map, FB_Blather)
    " MapSetupExpressPerp: %d rows in express table \n", n ENDFB(G);
  I->NEElem = n;
  VLACacheSize(G, I->EList, int, I->NEElem, I->group_id,
               I->block_base + cCache_map_elist_offset);

  PRINTFD(G, FB_Map)
    " MapSetupExpress-Debug: leaving...n=%d\n", n ENDFD;

}

void MapSetupExpress(MapType * I)
{                               /* setup a list of neighbors for each square */
  register PyMOLGlobals *G = I->G;
  register int n = 0;
  register int c, d, e, f, i, cm1, cp2, D1D2 = I->D1D2, D2 = I->Dim[2];
  register int mx2 = I->iMax[2];
  register int *link = I->Link;
  register int st, flag;
  register int *i_ptr3, *i_ptr4, *i_ptr5;
  register int *e_list;
#ifdef _MemoryCache_ON
  register int block_offset = I->block_base + cCache_map_elist_offset;
  register int group_id = I->group_id;
#endif
  int mx0 = I->iMax[0], mx1 = I->iMax[1], a, am1, ap2, *i_ptr1, b, bm1, bp2, *i_ptr2;
  unsigned int mapSize;

  PRINTFD(G, FB_Map)
    " MapSetupExpress-Debug: entered.\n" ENDFD;

  mapSize = I->Dim[0] * I->Dim[1] * I->Dim[2];
  I->EHead =
    CacheCalloc(G, int, mapSize, group_id, I->block_base + cCache_map_ehead_offset);
  ErrChkPtr(G, I->EHead);
  e_list = VLACacheMalloc(G, 1000, sizeof(int), 5, 0, group_id, block_offset);

  n = 1;
  for(a = (I->iMin[0] - 1); a <= mx0; a++) {
    am1 = a - 1;
    ap2 = a + 2;
    i_ptr1 = I->Head + am1 * D1D2;
    for(b = (I->iMin[1] - 1); b <= mx1; b++) {
      bm1 = b - 1;
      bp2 = b + 2;
      i_ptr2 = i_ptr1 + bm1 * D2;
      for(c = (I->iMin[2] - 1); c <= mx2; c++) {
        st = n;
        cm1 = c - 1;
        cp2 = c + 2;
        flag = false;
        i_ptr5 = (i_ptr4 = (i_ptr3 = i_ptr2 + cm1));

        for(d = am1; d < ap2; d++) {
          for(e = bm1; e < bp2; e++) {
            for(f = cm1; f < cp2; f++) {
              /*i=*MapFirst(I,d,e,f); */
              if((i = *(i_ptr5++)) >= 0) {
                flag = true;
                do {
                  VLACacheCheck(G, e_list, int, n, group_id, block_offset);
                  e_list[n++] = i;
                  /*i=MapNext(I,i); */
                } while((i = link[i]) >= 0);
              }
            }
            i_ptr5 = (i_ptr4 += D2);
          }
          i_ptr5 = (i_ptr4 = (i_ptr3 += D1D2));
        }
        if(flag) {
          *(MapEStart(I, a, b, c)) = st;
          VLACacheCheck(G, e_list, int, n, group_id, block_offset);
          e_list[n] = -1;
          n++;
        } else {
          *(MapEStart(I, a, b, c)) = 0;
        }
      }
    }
  }
  I->EList = e_list;
  I->NEElem = n;
  VLACacheSize(G, I->EList, int, I->NEElem, group_id, block_offset);
  PRINTFD(G, FB_Map)
    " MapSetupExpress-Debug: leaving...n=%d\n", n ENDFD;

}

void MapLocus(MapType * I, float *v, int *a, int *b, int *c)
{
  int at, bt, ct;
  float invDiv = I->recipDiv;

  at = (int) ((v[0] - I->Min[0]) * invDiv) + MapBorder;
  bt = (int) ((v[1] - I->Min[1]) * invDiv) + MapBorder;
  ct = (int) ((v[2] - I->Min[2]) * invDiv) + MapBorder;

  /* range checking... */
  if(at < I->iMin[0])
    at = I->iMin[0];
  else if(at > I->iMax[0])
    at = I->iMax[0];

  if(bt < I->iMin[1])
    bt = I->iMin[1];
  else if(bt > I->iMax[1])
    bt = I->iMax[1];

  if(ct < I->iMin[2])
    ct = I->iMin[2];
  else if(ct > I->iMax[2])
    ct = I->iMax[2];

  *a = at;
  *b = bt;
  *c = ct;
}

int *MapLocusEStart(MapType * I, float *v)
{
  register int a, b, c;
  float invDiv = I->recipDiv;
  a = (int) (((v[0] - I->Min[0]) * invDiv) + MapBorder);
  b = (int) (((v[1] - I->Min[1]) * invDiv) + MapBorder);
  c = (int) (((v[2] - I->Min[2]) * invDiv) + MapBorder);
  if(a < I->iMin[0])
    a = I->iMin[0];
  else if(a > I->iMax[0])
    a = I->iMax[0];
  if(b < I->iMin[1])
    b = I->iMin[1];
  else if(b > I->iMax[1])
    b = I->iMax[1];
  if(c < I->iMin[2])
    c = I->iMin[2];
  else if(c > I->iMax[2])
    c = I->iMax[2];
  return (I->EHead + ((a) * I->D1D2) + ((b) * I->Dim[2]) + (c));
}

int MapExclLocus(MapType * I, float *v, int *a, int *b, int *c)
{
  float invDiv = I->recipDiv;

  *a = (int) (((v[0] - I->Min[0]) * invDiv) + MapBorder);
  if(*a < I->iMin[0])
    return (0);
  else if(*a > I->iMax[0])
    return (0);
  *b = (int) (((v[1] - I->Min[1]) * invDiv) + MapBorder);
  if(*b < I->iMin[1])
    return (0);
  else if(*b > I->iMax[1])
    return (0);
  *c = (int) (((v[2] - I->Min[2]) * invDiv) + MapBorder);
  if(*c < I->iMin[2])
    return (0);
  else if(*c > I->iMax[2])
    return (0);
  return (1);
}

float MapGetSeparation(PyMOLGlobals * G, float range, float *mx, float *mn,
                       float *diagonal)
{
  float maxSize;
  float size, maxSubDiv, divSize, subDiv[3];
  float maxCubed, subDivCubed;
  int a;
  maxSize = SettingGet(G, cSetting_hash_max);

  maxCubed = maxSize * maxSize * maxSize;

  /* find longest axis: diagonal = max-min, for
   * each axis and find the largest */
  subtract3f(mx, mn, diagonal);
  diagonal[0] = (float) fabs(diagonal[0]);
  diagonal[1] = (float) fabs(diagonal[1]);
  diagonal[2] = (float) fabs(diagonal[2]);
  /* find largest */
  size = diagonal[0];
  if(diagonal[1] > size)
    size = diagonal[1];
  if(diagonal[2] > size)
    size = diagonal[2];
  /* err check size and diagonal */
  if(size == 0.0) {
    diagonal[0] = 1.0;
    diagonal[1] = 1.0;
    diagonal[2] = 1.0;
    size = 1.0;
  }

  /* compute maximum number of subdivisions */
  maxSubDiv = (float) (size / (range + MapSafety));
  if(maxSubDiv < 1.0F)
    maxSubDiv = 1.0F;

  /* find resulting divSize */
  divSize = size / maxSubDiv;
  if(divSize < MapSafety)
    divSize = MapSafety;
  for(a = 0; a < 3; a++) {
    subDiv[a] = (float) ((int) ((diagonal[a] / divSize) + 0.5F));
    subDiv[a] = (subDiv[a] < 1.0F) ? 1.0F : subDiv[a];
  }
  subDivCubed = subDiv[0] * subDiv[1] * subDiv[2];

  if(subDivCubed > maxCubed) {
    divSize = (float) (divSize / pow(maxCubed / subDivCubed, 0.33333F));
  } else if(subDivCubed < maxCubed) {
    divSize = (float) (divSize * pow(subDivCubed / maxCubed, 0.33333F));
  }

  if(divSize < (range + MapSafety))
    divSize = range + MapSafety;

  if(Feedback(G, FB_Map, FB_Debugging)) {
    PRINTF
      " MapGetSeparation: range %8.3f divSize %8.3f size %8.3f\n", range, divSize, size
      ENDF(G);
    /*    dump3f(mx,"mx");
       dump3f(mn,"mn");
       dump3f(diagonal,"diagonal");
       printf("%8.3f\n",divSize);
       printf("divSize %8.3f\n",divSize);
     */
  }
  return (divSize);
}

MapType *MapNew(PyMOLGlobals * G, float range, float *vert, int nVert, float *extent)
{
  return (_MapNew(G, range, vert, nVert, extent, NULL, -1, 0));
}

MapType *MapNewCached(PyMOLGlobals * G, float range, float *vert, int nVert,
                      float *extent, int group_id, int block_id)
{
  return (_MapNew(G, range, vert, nVert, extent, NULL, group_id, block_id));
}

MapType *MapNewFlagged(PyMOLGlobals * G, float range, float *vert, int nVert,
                       float *extent, int *flag)
{
  return (_MapNew(G, range, vert, nVert, extent, flag, -1, 0));
}

static MapType *_MapNew(PyMOLGlobals * G, float range, float *vert, int nVert,
                        float *extent, int *flag, int group_id, int block_base)
{
  int a, c;
  int mapSize;
  int h, k, l;
  int *list;
  float *v, tmp_f;
  int firstFlag;
  Vector3f diagonal;

  /* allocate space for a MapType 
   * "I" is now defined */
  OOAlloc(G, MapType);

  PRINTFD(G, FB_Map)
    " MapNew-Debug: entered.\n" ENDFD;
  /* Initialize */
  I->G = G;
  I->group_id = group_id;
  I->block_base = block_base;
  I->Head = NULL;
  I->Link = NULL;
  I->EHead = NULL;
  I->EList = NULL;
  I->EMask = NULL;
  I->NEElem = 0;

  /* initialize an empty cache for the map */
  I->Link = CacheAlloc(G, int, nVert, group_id, block_base + cCache_map_link_offset);
  ErrChkPtr(G, I->Link);

  for(a = 0; a < nVert; a++)
    I->Link[a] = -1;

  /* map extents; set if valid, otherwise determine based on the flagged vertices */
  if(extent) {
    /* valid, so copy */
    I->Min[0] = extent[0];
    I->Max[0] = extent[1];
    I->Min[1] = extent[2];
    I->Max[1] = extent[3];
    I->Min[2] = extent[4];
    I->Max[2] = extent[5];
  } else {
    /* blank, so determine */
    I->Min[0] = 0.0F;
    I->Max[0] = 0.0F;
    I->Min[1] = 0.0F;
    I->Max[1] = 0.0F;
    I->Min[2] = 0.0F;
    I->Max[2] = 0.0F;

    /* flag is an array of ints, one per vertex to signify inclusion for consideration in this map */
    if(flag) {
      firstFlag = true;
      v = vert;
      for(a = 0; a < nVert; a++) {
      /* if we consider this vertex */
        if(flag[a]) {
        /* first-time setup*/
          if(firstFlag) {
            for(c = 0; c < 3; c++) {
              I->Min[c] = v[c];
              I->Max[c] = v[c];
            }
            firstFlag = false;
          } else {
          /* min/max extents, over all vertices */
            for(c = 0; c < 3; c++) {
              if(I->Min[c] > v[c])
                I->Min[c] = v[c];
              if(I->Max[c] < v[c])
                I->Max[c] = v[c];
            }
          }
        }
        v += 3;
      }
    } else {
      /* no flag: do all vertices in the list */
      if(nVert) {
        v = vert;
        for(c = 0; c < 3; c++) {
          I->Min[c] = v[c];
          I->Max[c] = v[c];
        }
        v += 3;
        for(a = 1; a < nVert; a++) {
          for(c = 0; c < 3; c++) {
            if(I->Min[c] > v[c])
              I->Min[c] = v[c];
            if(I->Max[c] < v[c])
              I->Max[c] = v[c];
          }
          v += 3;
        }
      }
    }
  }

  /* sanity check */
  for(a = 0; a < 3; a++) {
    if(I->Min[a] > I->Max[a]) {
      tmp_f = I->Min[a];
      I->Max[a] = I->Min[a];
      I->Min[a] = tmp_f;
    }
  }

  if(Feedback(G, FB_Map, FB_Debugging)) {
    printf(" MapSetup: %8.3f %8.3f %8.3f %8.3f %8.3f %8.3f\n",
           I->Min[0], I->Min[1], I->Min[2], I->Max[0], I->Max[1], I->Max[2]);
  }
  /* interesting */
  for(c = 0; c < 3; c++) {
    I->Min[c] -= MapSafety;
    I->Max[c] += MapSafety;
  }
  /* pad the boundaries by "range" */
  if(range < 0.0) {             /* negative range is a flag to expand edges using "range". */
    range = -range;
    for(c = 0; c < 3; c++) {
      I->Min[c] -= range;
      I->Max[c] += range;
    }
  }

  /* compute final box size ..................... */
  I->Div = MapGetSeparation(G, range, I->Max, I->Min, diagonal);
  I->recipDiv = 1.0F / (I->Div);        /* cache this */

  /* add borders to avoid special edge cases */
  I->Dim[0] = (int) ((diagonal[0] / I->Div) + 1 + (2 * MapBorder));
  I->Dim[1] = (int) ((diagonal[1] / I->Div) + 1 + (2 * MapBorder));
  I->Dim[2] = (int) ((diagonal[2] / I->Div) + 1 + (2 * MapBorder));

  if(Feedback(G, FB_Map, FB_Debugging)) {
    printf(" MapSetup: nVert: %d\n", nVert);
    printf(" MapSetup: I->Div: %8.3f\n", I->Div);
    printf(" MapSetup: %8.3f %8.3f %8.3f %8.3f %8.3f %8.3f\n",
           I->Min[0], I->Min[1], I->Min[2], I->Max[0], I->Max[1], I->Max[2]);
    printf(" MapSetup: %8d %8d %8d\n", I->Dim[0], I->Dim[1], I->Dim[2]);
  }

  I->D1D2 = I->Dim[1] * I->Dim[2];

  I->iMin[0] = MapBorder;
  I->iMin[1] = MapBorder;
  I->iMin[2] = MapBorder;

  I->iMax[0] = I->Dim[0] - (1 + MapBorder);
  I->iMax[1] = I->Dim[1] - (1 + MapBorder);
  I->iMax[2] = I->Dim[2] - (1 + MapBorder);

  /* compute size and allocate */
  mapSize = I->Dim[0] * I->Dim[1] * I->Dim[2];
  I->Head = CacheAlloc(G, int, mapSize, group_id, block_base + cCache_map_head_offset);
  /*printf("%d\n",mapSize); */
  ErrChkPtr(G, I->Head);

  /* initialize */
  /*  for(a=0;a<I->Dim[0];a++)
     for(b=0;b<I->Dim[1];b++)
     for(c=0;c<I->Dim[2];c++)
     *(MapFirst(I,a,b,c))=-1; */

  /* Trick for fast clearing to -1! */
  memset(I->Head, 0xFF, mapSize * sizeof(int));

  I->NVert = nVert;

  PRINTFD(G, FB_Map)
    " MapNew-Debug: creating 3D hash...\n" ENDFD;

  /* create 3-D hash of the vertices */
  if(flag) {
    v = vert;
    for(a = 0; a < nVert; a++) {
      if(flag[a])
        if(MapExclLocus(I, v, &h, &k, &l)) {
          list = MapFirst(I, h, k, l);
          I->Link[a] = *list;
          *list = a;            /*add to top of list */
        }
      v += 3;
    }
  } else {
    v = vert;
    for(a = 0; a < nVert; a++) {
      if(MapExclLocus(I, v, &h, &k, &l)) {
        list = MapFirst(I, h, k, l);
        /*        printf("LINK %d %d %d %d %5.2f %5.2f %5.2f\n",a,h,k,l,v[0],v[1],v[2]); */
        I->Link[a] = *list;
        *list = a;              /*add to top of list */
      }
      v += 3;
    }
  }

  PRINTFD(G, FB_Map)
    " MapNew-Debug: leaving...\n" ENDFD;

  return (I);
}

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