Logo Search packages:      
Sourcecode: pymol version File versions  Download package

Sculpt.c

/* 
A* -------------------------------------------------------------------
B* This file contains source code for the PyMOL computer program
C* copyright 1998-2000 by Warren Lyford Delano of DeLano Scientific. 
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:
-* 
-* 
-*
Z* -------------------------------------------------------------------
*/

#include"os_predef.h"
#include"os_std.h"
#include"os_gl.h"
#include"OOMac.h"
#include"Feedback.h"
#include"Util.h"
#include"Sculpt.h"
#include"SculptCache.h"
#include"Scene.h"
#include"Vector.h"
#include"Word.h"
#include"Editor.h"

#include"CGO.h"

#ifndef R_SMALL8
#define R_SMALL8 0.00000001
#endif

#define NB_HASH_SIZE 262144
#define EX_HASH_SIZE 65536

#define nb_hash(v) \
(((((int)*(v  ))>> 2)&0x0003F)|\
 ((((int)*(v+1))<< 4)&0x00FC0)|\
 ((((int)*(v+2))<<10)&0x3F000))

#define nb_hash_off_i0(v0i,d) \
  ((((d)+v0i)>> 2)&0x0003F)

#define nb_hash_off_i1(v1i,e) \
 ((((e)+v1i)<< 4)&0x00FC0)

#define nb_hash_off_i2(v2i,f) \
 ((((f)+v2i)<<10)&0x3F000)

#define nb_hash_off(v,d,e,f) \
(((((d)+(int)*(v  ))>> 2)&0x0003F)|\
 ((((e)+(int)*(v+1))<< 4)&0x00FC0)|\
 ((((f)+(int)*(v+2))<<10)&0x3F000))


/* below are empirically optimized */

#define ex_hash_i0(a) \
 (((a)^((a)>>5))&0x00FF)

#define ex_hash_i1(b) \
 ((  ((b)<<5))&0xFF00)

#define ex_hash(a,b) \
(((((a)^((a)>>5)))&0x00FF)|\
 (((    ((b)<<5)))&0xFF00))

#ifdef _PYMOL_INLINE
__inline__
#endif
static float ShakerDoDist(float target, float *v0, float *v1, float *d0to1, float *d1to0,
                          float wt)
{
  float d[3], push[3];
  register float len, dev, dev_2, sc, result;

  subtract3f(v0, v1, d);
  len = (float) length3f(d);
  dev = target - len;
  if((result = (float) fabs(dev)) > R_SMALL8) {
    dev_2 = wt * dev / 2.0F;
    if(len > R_SMALL8) {        /* nonoverlapping */
      sc = dev_2 / len;
      scale3f(d, sc, push);
      add3f(push, d0to1, d0to1);
      subtract3f(d1to0, push, d1to0);
    } else {                    /* overlapping, so just push along X */
      float rd[3];
      get_random3f(rd);
      d0to1[0] -= rd[0] * dev_2;
      d1to0[0] += rd[0] * dev_2;
      d0to1[1] -= rd[1] * dev_2;
      d1to0[1] += rd[1] * dev_2;
      d0to1[2] -= rd[2] * dev_2;
      d1to0[2] += rd[2] * dev_2;
    }
  } else
    result = 0.0;
  return result;
}

#ifdef _PYMOL_INLINE
__inline__
#endif
static float ShakerDoTors(int type, float *v0, float *v1, float *v2, float *v3,
                          float *p0, float *p1, float *p2, float *p3, float tole,
                          float wt)
{

  float push0[3], push3[3];
  float axis[3], seg0[3], seg1[3], perp0[3], perp1[3];
  float dir[3];
  float sc;
  float sign, dp;
  float result = 0.0F;

  /* v0       v3
     \      /
     v1__v2 */

  subtract3f(v2, v1, axis);
  subtract3f(v0, v1, seg0);
  subtract3f(v3, v2, seg1);
  cross_product3f(seg0, axis, perp0);
  cross_product3f(axis, seg1, perp1);

  normalize3f(perp0);
  normalize3f(perp1);

#if 0
  {
    float vert[3];
    /* debuggin */

    CGOColor(DebugCGO, 1.0, 0.0, 0.0);
    CGOBegin(DebugCGO, GL_LINES);
    CGOVertexv(DebugCGO, v1);
    add3f(perp0, v1, vert);
    CGOVertexv(DebugCGO, vert);

    CGOColor(DebugCGO, 0.0, 1.0, 1.0);
    CGOVertexv(DebugCGO, v2);
    add3f(perp1, v2, vert);
    CGOVertexv(DebugCGO, vert);
    CGOEnd(DebugCGO);
  }
#endif

  dp = dot_product3f(perp0, perp1);

  switch (type) {
  case cShakerTorsSP3SP3:
    if(dp < -0.5F) {
      result = ((float) fabs(dp)) - 0.5F;
      if(result < tole)         /* discontinuous low bottom well */
        result = result / 5.0F;
    } else if(dp < 0.5) {
      result = -0.5F - dp;
      if(result < tole)         /* discontinuous low bottom well */
        result = result;
    } else {
      result = 1.0F - dp;
    }
    break;
  case cShakerTorsFlat:
    if(fabs(dp) < 0.5F)         /* don't attempt to resolve when ambiguous */
      return 0.0F;
    if(dp > 0.0F) {
      result = 1.0F - dp;
    } else {
      result = -1.0F - dp;
    }
    result *= 5.0F;             /* emphasize */
    break;
  case cShakerTorsAmide:
    if(dp > -0.7F) {            /* highly biased in favor of the input state */
      result = 1.0F - dp;
    } else {
      result = -1.0F - dp;
    }
    result *= 50.0F;            /* emphasize */
    break;
  case cShakerTorsDisulfide:
    if(fabs(dp) < tole)
      return 0.0F;
    result = -dp;
    if(result < tole)
      result = result / 25.F;
    break;
  }

  cross_product3f(perp0, perp1, dir);
  sign = dot_product3f(axis, dir);

  if(sign < 0.0F)
    sc = wt * result;
  else
    sc = -wt * result;

  scale3f(perp0, sc, push0);
  scale3f(perp1, sc, push3);

  add3f(p0, push0, p0);
  add3f(p3, push3, p3);
  subtract3f(p1, push0, p1);
  subtract3f(p2, push3, p2);

#if 0
  {
    float vert[3];
    /* debuggin */

    CGOColor(DebugCGO, 1.0, 0.5, 0.0);
    CGOBegin(DebugCGO, GL_LINES);
    CGOLinewidth(DebugCGO, 3.0);

    /* draw from */

    CGOVertexv(DebugCGO, v0);
    add3f(v0, push0, vert);
    CGOVertexv(DebugCGO, vert);

    /* draw to */

    CGOVertexv(DebugCGO, v3);
    add3f(v3, push3, vert);
    CGOVertexv(DebugCGO, vert);
    CGOEnd(DebugCGO);
  }
#endif

  return result;

}

#ifdef _PYMOL_INLINE
__inline__
#endif
static float ShakerDoDistLimit(float target, float *v0, float *v1, float *d0to1,
                               float *d1to0, float wt)
{
  float d[3], push[3];
  register float len, dev, dev_2, sc;

  subtract3f(v0, v1, d);
  len = (float) length3f(d);
  dev = len - target;
  if(dev > 0.0F) {              /* assuming len is non-zero since it is above target */
    dev_2 = wt * dev * (-0.5F);
    sc = dev_2 / len;
    scale3f(d, sc, push);
    add3f(push, d0to1, d0to1);
    subtract3f(d1to0, push, d1to0);
    return dev;
  } else {
    return 0.0F;
  }
}

#ifdef _PYMOL_INLINE
__inline__
#endif
static float ShakerDoDistMinim(float target, float *v0, float *v1, float *d0to1,
                               float *d1to0, float wt)
{
  float d[3], push[3];
  register float len, dev, dev_2, sc;

  subtract3f(v0, v1, d);
  len = (float) length3f(d);
  dev = len - target;

  if(dev < 0.0F) {              /* assuming len is non-zero since it is above target */
    dev_2 = -wt * dev * 0.5F;
    sc = dev_2 / len;
    scale3f(d, sc, push);
    add3f(push, d0to1, d0to1);
    subtract3f(d1to0, push, d1to0);
    return -dev;
  } else {
    return 0.0F;
  }
}

CSculpt *SculptNew(PyMOLGlobals * G)
{
  OOAlloc(G, CSculpt);
  I->G = G;
  I->Shaker = ShakerNew(G);
  I->NBList = VLAlloc(int, 150000);
  I->NBHash = Calloc(int, NB_HASH_SIZE);
  I->EXList = VLAlloc(int, 100000);
  I->EXHash = Calloc(int, EX_HASH_SIZE);
  I->Don = VLAlloc(int, 1000);
  I->Acc = VLAlloc(int, 1000);
  {
    int a;
    for(a = 1; a < 256; a++)
      I->inverse[a] = 1.0F / a;
  }
  return (I);
}

00308 typedef struct {
  int *neighbor;
  AtomInfoType *ai;
  int *atm2idx1, *atm2idx2;
} CountCall;

00314 typedef struct {
  PyMOLGlobals *G;
  CShaker *Shaker;
  AtomInfoType *ai;
  int *atm2idx;
  CoordSet *cSet, **discCSet;
  float *coord;
  int *neighbor;
  int atom0;
  int min, max, mode;
} ATLCall;

static int count_branch(CountCall * CNT, int atom, int limit)
{
  AtomInfoType *ai = CNT->ai + atom;
  int count = 0;

  if(!ai->temp1) {
    count = (ai->hydrogen ? 0 : 1);
    if(count) {
      if((CNT->atm2idx1[atom] < 0) || (CNT->atm2idx2[atom] < 0))
        count = 0;
    }
    if(count && (limit > 0)) {
      int n0 = CNT->neighbor[atom] + 1;
      int b1;
      ai->temp1 = true;
      while((b1 = CNT->neighbor[n0]) >= 0) {
        count += count_branch(CNT, b1, limit - 1);
        n0 += 2;
      }
      ai->temp1 = false;
    }
  }
  return count;
}

static void add_triangle_limits(ATLCall * ATL, int prev, int cur, float dist, int count)
{
  register ATLCall *I = ATL;
  int n0;
  int n1;
  float dist_limit;
  int atom1;

  n0 = I->neighbor[cur];
  if((count >= I->min) && (count > 1)) {
    register int add_flag = false;
    switch (I->mode) {
    case 1:
      add_flag = 1;             /* all */
      break;
    case 2:
      add_flag = (count && !(count & 1));       /* evens */
      break;
    case 3:
      add_flag = ((count & (count - 1)) == 0);  /* powers of two */
      break;
    case 0:
    default:
      add_flag = (!I->ai[I->atom0].hydrogen);   /* all heavies */
      break;
    }
    if(add_flag) {
      n1 = n0 + 1;

      /* first mark and register */
      while((atom1 = I->neighbor[n1]) >= 0) {
        if((!I->ai[atom1].temp1) && (I->atom0 < atom1)) {
          register int ref = prev;
          if(count & 0x1) {     /* odd */
            ref = cur;
          }
          if(((!I->discCSet) ||
              ((I->cSet == I->discCSet[ref]) && (I->cSet == I->discCSet[atom1]))) &&
             ((I->mode != 0) || (!I->ai[atom1].hydrogen))) {
            register int ia = I->atm2idx[ref];
            register int ib = I->atm2idx[atom1];
            if((ia >= 0) && (ib >= 0)) {
              register float *va = I->coord + 3 * ia;
              register float *vb = I->coord + 3 * ib;
              dist_limit = dist + diff3f(va, vb);
              ShakerAddDistCon(I->Shaker, I->atom0, atom1, dist_limit, cShakerDistLimit,
                               1.0F);
            }
          }
          I->ai[atom1].temp1 = 1;
        }
        n1 += 2;
      }
    }
  }

  if(count <= I->max) {
    /* then recurse */
    n1 = n0 + 1;
    while((atom1 = I->neighbor[n1]) >= 0) {
      if(I->ai[atom1].temp1 < 2) {
        dist_limit = dist;
        if(!(count & 0x1)) {    /* accumulate distances between even atoms only */
          if((!I->discCSet)
             || ((I->cSet == I->discCSet[prev]) && (I->cSet == I->discCSet[atom1]))) {
            register int ia = I->atm2idx[prev];
            register int ib = I->atm2idx[atom1];
            if((ia >= 0) && (ib >= 0)) {
              register float *va = I->coord + 3 * ia;
              register float *vb = I->coord + 3 * ib;
              dist_limit += diff3f(va, vb);
            }
          }
          I->ai[atom1].temp1 = 2;
        }
        I->ai[atom1].temp1 = 2;
        add_triangle_limits(I, cur, atom1, dist_limit, count + 1);
      }
      n1 += 2;
    }
  }
}

void SculptMeasureObject(CSculpt * I, ObjectMolecule * obj, int state, int match_state,
                         int match_by_segment)
{
  PyMOLGlobals *G = I->G;
  int a, a0, a1, a2, a3, b0, b1, b2, b3, b4;
  BondType *b;
  float *v0, *v1, *v2, *v3, d, dummy;
  CoordSet *cs;
  int n0, n1, n2, n3;
  int *planar = NULL;
  int *linear = NULL;
  int *single = NULL;
  int *crdidx = NULL;
  int nex = 1;
  int *j, *k, xhash;
  int ex_type;
  AtomInfoType *ai, *ai1, *ai2, *obj_atomInfo;
  int xoffset;
  int use_cache = 1;

  PRINTFD(G, FB_Sculpt)
    " SculptMeasureObject-Debug: entered.\n" ENDFD;

  if(match_state < 0)
    match_state = state;
  if(state < 0)
    state = ObjectGetCurrentState(&obj->Obj, true);

  ShakerReset(I->Shaker);

  UtilZeroMem(I->NBHash, NB_HASH_SIZE * sizeof(int));
  UtilZeroMem(I->EXHash, EX_HASH_SIZE * sizeof(int));

  if((state >= 0) && (state < obj->NCSet) && (obj->CSet[state])) {
    obj_atomInfo = obj->AtomInfo;

    VLACheck(I->Don, int, obj->NAtom);
    VLACheck(I->Acc, int, obj->NAtom);
    ai = obj_atomInfo;
    for(a = 0; a < obj->NAtom; a++) {
      I->Don[a] = false;
      I->Acc[a] = false;
      AtomInfoCheckUniqueID(G, ai);
      ai++;
    }

    ObjectMoleculeVerifyChemistry(obj, state);
    ObjectMoleculeUpdateNeighbors(obj);

    cs = obj->CSet[state];

    use_cache = SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_memory);
    if(obj->NBond) {
      int *neighbor = obj->Neighbor;
      int n_atom = obj->NAtom;

      planar = Alloc(int, n_atom);
      linear = Alloc(int, n_atom);
      single = Alloc(int, n_atom);
      crdidx = Alloc(int, n_atom);
      ai = obj_atomInfo;

      for(a = 0; a < n_atom; a++) {
        planar[a] = (ai->geom == cAtomInfoPlanar);
        linear[a] = (ai->geom == cAtomInfoLinear);
        single[a] = (ai->geom == cAtomInfoSingle);

        if(obj->DiscreteFlag) {
          if(cs == obj->DiscreteCSet[a]) {
            a0 = obj->DiscreteAtmToIdx[a];
          } else {
            a0 = -1;
          }
        } else {
          a0 = cs->AtmToIdx[a];
        }
        crdidx[a] = a0;

        ai++;
      }

      /* brain-dead donor/acceptor assignment
       * REPLACE later on with pattern-based system */

      /* pass 1 */

      b = obj->Bond;
      for(a = 0; a < obj->NBond; a++) {
        b1 = b->index[0];
        b2 = b->index[1];

        ai1 = obj_atomInfo + b1;
        ai2 = obj_atomInfo + b2;

        /* make blanket assumption that all nitrogens with 
           <3 bonds are donors -- we qualify this below... */

        if(ai1->protons == cAN_N) {
          n1 = neighbor[b1];
          if(neighbor[n1] < 3) {        /* N with L.P. */
            I->Don[b1] = true;
          }
        }

        if(ai2->protons == cAN_N) {
          n2 = neighbor[b2];
          if(neighbor[n2] < 3) {        /* N with L.P. */
            I->Don[b2] = true;
          }
        }

        /* assume O is always an acceptor... */

        if(ai1->protons == cAN_O)
          I->Acc[b1] = true;
        if(ai2->protons == cAN_O)
          I->Acc[b2] = true;
        b++;
      }

      /* pass 2 */
      b = obj->Bond;
      for(a = 0; a < obj->NBond; a++) {
        b1 = b->index[0];
        b2 = b->index[1];

        /* nitrogens with lone pairs are acceptors 
           (not donors as assumed above) */

        ai1 = obj_atomInfo + b1;
        ai2 = obj_atomInfo + b2;

        if(ai1->protons == cAN_N) {
          if(b->order == 2) {
            n1 = neighbor[b1];
            if(neighbor[n1] < 3) {      /* N with L.P. */
              I->Acc[b1] = true;
              I->Don[b1] = false;
            }
          }
        }
        if(ai2->protons == cAN_N) {
          if(b->order == 2) {
            n2 = neighbor[b2];
            if(neighbor[n2] < 3) {      /* N with L.P. */
              I->Acc[b2] = true;
              I->Don[b2] = false;
            }
          }
        }
        b++;
      }

      /* pass 3 */
      b = obj->Bond;
      for(a = 0; a < obj->NBond; a++) {
        b1 = b->index[0];
        b2 = b->index[1];

        ai1 = obj_atomInfo + b1;
        ai2 = obj_atomInfo + b2;

        /* however, every NH is a donor, 
           even if it's SP2 */

        if(ai1->protons == cAN_H) {

          /* donors: any H attached to O, N */
          switch (ai2->protons) {
          case cAN_O:
            I->Don[b1] = true;
            I->Don[b2] = true;  /* mark heavy atom too... */
            break;
          case cAN_N:
            I->Don[b1] = true;
            I->Don[b2] = true;
            break;
          }
        } else if(ai2->protons == cAN_H) {
          switch (ai1->protons) {
          case cAN_O:
            I->Don[b1] = true;
            I->Don[b2] = true;  /* mark heavy atom too... */
            break;
          case cAN_N:
            I->Don[b1] = true;
            I->Don[b2] = true;  /* mark heavy atom too... */
            break;
          }
        }

        b++;
      }

      /* atom pass */
      ai1 = obj_atomInfo;
      for(a = 0; a < n_atom; a++) {
        /* make sure all nonbonded atoms get categorized */

        n0 = neighbor[a];
        if(neighbor[n0] == 0) { /* nonbonded */
          if(ai1->protons == cAN_O) {
            I->Don[a] = true;
            I->Acc[a] = true;
          } else if(ai1->protons == cAN_N) {
            I->Don[a] = true;
          }
        }
        /*            
           if(I->Acc[a]) {
           printf("ACC %s %s %s\n",ai1->chain,ai1->resi,ai1->name);
           }
           if(I->Don[a]) {
           printf("DON %s %s %s\n",ai1->chain,ai1->resi,ai1->name);
           } */

        ai1++;
      }

      /*  exclusions */
      b = obj->Bond;
      for(a = 0; a < obj->NBond; a++) {
        b1 = b->index[0];
        b2 = b->index[1];

        ai1 = obj_atomInfo + b1;
        ai2 = obj_atomInfo + b2;

        xhash = ((b2 > b1) ? ex_hash(b1, b2) : ex_hash(b2, b1));
        VLACheck(I->EXList, int, nex + 3);
        j = I->EXList + nex;
        *(j++) = *(I->EXHash + xhash);
        if(b2 > b1) {
          *(j++) = b1;
          *(j++) = b2;
        } else {
          *(j++) = b2;
          *(j++) = b1;
        }
        *(j++) = 2;             /* 1-2 exclusion */
        *(I->EXHash + xhash) = nex;
        nex += 4;

        a1 = crdidx[b1];
        a2 = crdidx[b2];

        if((a1 >= 0) && (a2 >= 0)) {
          v1 = cs->Coord + 3 * a1;
          v2 = cs->Coord + 3 * a2;
          d = (float) diff3f(v1, v2);
          if(use_cache) {
            if(!SculptCacheQuery(G, cSculptBond,
                                 obj_atomInfo[b1].unique_id,
                                 obj_atomInfo[b2].unique_id, 0, 0, &d))
              SculptCacheStore(G, cSculptBond,
                               obj_atomInfo[b1].unique_id,
                               obj_atomInfo[b2].unique_id, 0, 0, d);
          }
          ShakerAddDistCon(I->Shaker, b1, b2, d, cShakerDistBond, 1.0F);
          /* NOTE: storing atom indices, not coord. ind.! */
        }
        b++;
      }

      /* triangle relationships */
      {
        ATLCall atl;
        ai1 = obj_atomInfo;

        atl.G = I->G;
        atl.Shaker = I->Shaker;
        atl.ai = obj_atomInfo;
        atl.cSet = cs;

        if(obj->DiscreteFlag) {
          atl.atm2idx = obj->DiscreteAtmToIdx;
          atl.discCSet = obj->DiscreteCSet;
        } else {
          atl.atm2idx = cs->AtmToIdx;
          atl.discCSet = NULL;
        }
        atl.coord = cs->Coord;
        atl.neighbor = neighbor;
        atl.min = SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_tri_min);
        atl.max = SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_tri_max);
        atl.mode =
          SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_tri_mode);

        for(a = 0; a < n_atom; a++) {

          atl.atom0 = a;

          /* clear the flag -- TODO replace with array */
          {
            int aa;
            ai = obj_atomInfo;
            for(aa = 0; aa < n_atom; aa++) {
              ai->temp1 = false;
              ai++;
            }
          }

          ai1->temp1 = true;
          add_triangle_limits(&atl, a, a, 0.0F, 1);
          ai1++;
        }
      }

      /* if we have a match state, establish minimum distances */
      if((match_state >= 0) && (match_state < obj->NCSet) && (!obj->DiscreteFlag)) {
        CoordSet *cs2 = obj->CSet[match_state];
        int n_site = 0;
        if(cs2) {
          float minim_min =
            SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_min_min);
          float minim_max =
            SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_min_max);
          float maxim_min =
            SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_max_min);
          float maxim_max =
            SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_max_max);

          int *site = Calloc(int, n_atom);
          float *weight = Calloc(float, n_atom);
          /* first, find candidate atoms with sufficient connectivity */
          CountCall cnt;

          cnt.ai = obj_atomInfo;
          cnt.neighbor = neighbor;
          cnt.atm2idx1 = cs->AtmToIdx;
          cnt.atm2idx2 = cs2->AtmToIdx;

          {
            int aa;
            ai = obj_atomInfo;
            for(aa = 0; aa < n_atom; aa++) {
              ai->temp1 = false;
              ai++;
            }
          }

          ai1 = obj_atomInfo;
          for(b0 = 0; b0 < n_atom; b0++) {
            int n_qual_branch = 0, cb;
            int adj_site = false;
            ai1->temp1 = true;
            n0 = neighbor[b0] + 1;
            while((b1 = neighbor[n0]) >= 0) {
              if(site[b1]) {
                adj_site = true;
                break;
              }
              cb = count_branch(&cnt, b1, 3);
              if(cb > 3) {
                n_qual_branch++;
              }
              n0 += 2;
            }
            ai1->temp1 = false;
            if((n_qual_branch > 2) && (!adj_site)) {
              site[b0] = 10;
            } else if(!adj_site) {
              switch (ai1->name[0]) {
              case 'O':
                if(!ai1->name[1])
                  if(AtomInfoKnownPolymerResName(ai1->resn))
                    site[b0] = 40;      /* main-chain carbonyl */
                break;
              case 'C':
                switch (ai1->name[1]) {
                case 'Z':
                  switch (ai1->name[2]) {
                  case 0:
                    if(strcmp(ai1->resn, "ARG") == 0)
                      site[b0] = 20;    /* ARG/CZ */
                    else if(strcmp(ai1->resn, "TYR") == 0)
                      site[b0] = 20;    /* TYR/CZ */
                    else if(strcmp(ai1->resn, "PHE") == 0)
                      site[b0] = 20;    /* PHE/CZ */
                    break;
                  }
                  break;
                case 'E':
                  switch (ai1->name[2]) {
                  case 0:
                    if(strcmp(ai1->resn, "LYS") == 0)
                      site[b0] = 20;    /* LYS/CE */
                    break;
                  }
                  break;
                case 'D':
                  switch (ai1->name[2]) {
                  case 0:
                    if(strcmp(ai1->resn, "GLU") == 0)
                      site[b0] = 20;    /* GLU/CD */
                    else if(strcmp(ai1->resn, "GLN") == 0)
                      site[b0] = 20;    /* GLN/CD */
                    break;
                  }
                  break;
                case 'G':
                  switch (ai1->name[2]) {
                  case 0:
                    if(strcmp(ai1->resn, "LEU") == 0)
                      site[b0] = 20;    /* LEU/CG */
                    else if(strcmp(ai1->resn, "ASP") == 0)
                      site[b0] = 20;    /* ASP/CG */
                    else if(strcmp(ai1->resn, "ASN") == 0)
                      site[b0] = 20;    /* ASN/CG */
                    break;
                  }
                  break;
                }
                break;
              case 'S':
                switch (ai1->name[1]) {
                case 'D':
                  switch (ai1->name[2]) {
                  case 0:
                    if(strcmp(ai1->resn, "MET") == 0)
                      site[b0] = 20;    /* MET/SD */
                    break;
                  }
                  break;
                }
                break;
              }
            }
            ai1++;
          }

          for(b0 = 0; b0 < n_atom; b0++) {
            if(site[b0]) {
              weight[n_site] = 10.0F / site[b0];
              site[n_site] = b0;
              n_site++;
            }
          }

          {

            for(a0 = 0; a0 < n_site; a0++) {
              for(a1 = a0 + 1; a1 < n_site; a1++) {
                float wt = weight[a0] * weight[a1];
                b0 = site[a0];
                b1 = site[a1];

                {
                  int i0a = cs->AtmToIdx[b0];
                  int i1a = cs->AtmToIdx[b1];
                  int i0b = cs2->AtmToIdx[b0];
                  int i1b = cs2->AtmToIdx[b1];

                  if((i0a >= 0) && (i1a >= 0) && (i0b >= 0) && (i1b >= 0) &&
                     ((!match_by_segment)
                      || (!strcmp(obj_atomInfo[b0].segi, obj_atomInfo[b1].segi)))) {
                    float *v0a = cs->Coord + 3 * i0a;
                    float *v1a = cs->Coord + 3 * i1a;
                    float *v0b = cs2->Coord + 3 * i0b;
                    float *v1b = cs2->Coord + 3 * i1b;
                    float dist0, dist1, min_dist, max_dist;
                    dist0 = diff3f(v0a, v1a);
                    dist1 = diff3f(v0b, v1b);
                    min_dist = (dist0 < dist1) ? dist0 : dist1;
                    if((min_dist >= minim_min) && (min_dist <= minim_max)) {
                      ShakerAddDistCon(I->Shaker, b0, b1, min_dist, cShakerDistMinim, wt);
                    }
                    max_dist = (dist0 > dist1) ? dist0 : dist1;
                    if((max_dist >= maxim_min) && (max_dist <= maxim_max)) {
                      ShakerAddDistCon(I->Shaker, b0, b1, max_dist, cShakerDistMaxim, wt);
                    }
                  }
                }
              }
            }
          }
          FreeP(weight);
          FreeP(site);
        }
      }
      /* now pick up those 1-3 interations */

      /* b1-b0-b2 */

      for(b0 = 0; b0 < n_atom; b0++) {
        n0 = neighbor[b0] + 1;
        while(neighbor[n0] >= 0) {
          b1 = neighbor[n0];
          n1 = n0 + 2;
          while(neighbor[n1] >= 0) {
            b2 = neighbor[n1];

            xhash = ((b2 > b1) ? ex_hash(b1, b2) : ex_hash(b2, b1));
            VLACheck(I->EXList, int, nex + 3);
            j = I->EXList + nex;
            *(j++) = *(I->EXHash + xhash);
            if(b2 > b1) {
              *(j++) = b1;
              *(j++) = b2;
            } else {
              *(j++) = b2;
              *(j++) = b1;
            }
            *(j++) = 3;         /* 1-3 exclusion */
            *(I->EXHash + xhash) = nex;
            nex += 4;

            a0 = crdidx[b0];
            a1 = crdidx[b1];
            a2 = crdidx[b2];

            if((a0 >= 0) && (a1 >= 0) && (a2 >= 0)) {
              v1 = cs->Coord + 3 * a1;
              v2 = cs->Coord + 3 * a2;
              d = (float) diff3f(v1, v2);
              if(use_cache) {
                if(!SculptCacheQuery(G, cSculptAngl,
                                     obj_atomInfo[b0].unique_id,
                                     obj_atomInfo[b1].unique_id,
                                     obj_atomInfo[b2].unique_id, 0, &d))
                  SculptCacheStore(G, cSculptAngl,
                                   obj_atomInfo[b0].unique_id,
                                   obj_atomInfo[b1].unique_id,
                                   obj_atomInfo[b2].unique_id, 0, d);
              }

              ShakerAddDistCon(I->Shaker, b1, b2, d, cShakerDistAngle, 1.0F);

              if(linear[b0] && (linear[b1] || linear[b2])) {

                if(use_cache) {
                  if(!SculptCacheQuery(G, cSculptLine,
                                       obj_atomInfo[b1].unique_id,
                                       obj_atomInfo[b0].unique_id,
                                       obj_atomInfo[b2].unique_id, 0, &dummy))
                    SculptCacheStore(G, cSculptLine,
                                     obj_atomInfo[b1].unique_id,
                                     obj_atomInfo[b0].unique_id,
                                     obj_atomInfo[b2].unique_id, 0, 0.0);
                }
                ShakerAddLineCon(I->Shaker, b1, b0, b2);
              }
            }
            n1 += 2;
          }
          n0 += 2;
        }
      }

      /* and record the pyramidal and planar geometries */

      /* b1-b0-b2
       *    |
       *    b3 */

      for(b0 = 0; b0 < n_atom; b0++) {
        n0 = neighbor[b0] + 1;
        while(neighbor[n0] >= 0) {
          b1 = neighbor[n0];
          n1 = n0 + 2;
          while(neighbor[n1] >= 0) {
            b2 = neighbor[n1];
            n2 = n1 + 2;
            while(neighbor[n2] >= 0) {
              b3 = neighbor[n2];

              a0 = crdidx[b0];
              a1 = crdidx[b1];
              a2 = crdidx[b2];
              a3 = crdidx[b3];

              if((a0 >= 0) && (a1 >= 0) && (a2 >= 0) && (a3 >= 0)) {
                float d2 = 0.0F;

                v0 = cs->Coord + 3 * a0;
                v1 = cs->Coord + 3 * a1;
                v2 = cs->Coord + 3 * a2;
                v3 = cs->Coord + 3 * a3;
                d = ShakerGetPyra(&d2, v0, v1, v2, v3);

                if(fabs(d) < 0.05) {
                  planar[b0] = true;
                }
                if(planar[b0])
                  d = 0.0;
                if(use_cache) {
                  if(!SculptCacheQuery(G, cSculptPyra,
                                       obj_atomInfo[b1].unique_id,
                                       obj_atomInfo[b0].unique_id,
                                       obj_atomInfo[b2].unique_id,
                                       obj_atomInfo[b3].unique_id, &d))
                    SculptCacheStore(G, cSculptPyra,
                                     obj_atomInfo[b1].unique_id,
                                     obj_atomInfo[b0].unique_id,
                                     obj_atomInfo[b2].unique_id,
                                     obj_atomInfo[b3].unique_id, d);
                  if(!SculptCacheQuery(G, cSculptPyra + 1,
                                       obj_atomInfo[b1].unique_id,
                                       obj_atomInfo[b0].unique_id,
                                       obj_atomInfo[b2].unique_id,
                                       obj_atomInfo[b3].unique_id, &d2))
                    SculptCacheStore(G, cSculptPyra + 1,
                                     obj_atomInfo[b1].unique_id,
                                     obj_atomInfo[b0].unique_id,
                                     obj_atomInfo[b2].unique_id,
                                     obj_atomInfo[b3].unique_id, d2);
                }
                ShakerAddPyraCon(I->Shaker, b0, b1, b2, b3, d, d2);
              }
              n2 += 2;
            }
            n1 += 2;
          }
          n0 += 2;
        }
      }

      /* b1\b0_b2/b3 */

      for(b0 = 0; b0 < n_atom; b0++) {
        n0 = neighbor[b0] + 1;
        while((b1 = neighbor[n0]) >= 0) {
          n1 = neighbor[b0] + 1;
          while((b2 = neighbor[n1]) >= 0) {
            if(b1 != b2) {
              n2 = neighbor[b2] + 1;
              while((b3 = neighbor[n2]) >= 0) {
                if((b3 != b0) && (b3 > b1)) {
                  if(!(planar[b0] || planar[b2] || linear[b0] || linear[b2])) {
                    int type;
                    if((obj_atomInfo[b0].protons == cAN_S) &&
                       (obj_atomInfo[b2].protons == cAN_S))
                      type = cShakerTorsDisulfide;
                    else
                      type = cShakerTorsSP3SP3;
                    ShakerAddTorsCon(I->Shaker, b1, b0, b2, b3, type);
                  }
                  if(planar[b0] && planar[b2]) {

                    /* special extra-rigid torsion for hydrogens on
                       planar acyclic systems (amides, etc.) */

                    if(((obj_atomInfo[b1].protons == cAN_H) && single[b1] &&
                        (obj_atomInfo[b3].protons != cAN_H) && planar[b3]) ||
                       ((obj_atomInfo[b3].protons == cAN_H) && single[b3] &&
                        (obj_atomInfo[b1].protons != cAN_H) && planar[b1])) {

                      int cycle = 0;
                      /* b1\b0_b2/b3-b4-b5-b6-b7... */

                      int b5, b6, b7, b8, b9, b10;
                      int n4, n5, n6, n7, n8, n9;
                      n3 = neighbor[b2] + 1;
                      while((!cycle) && (b4 = neighbor[n3]) >= 0) {
                        if(b4 != b0) {
                          n4 = neighbor[b4] + 1;
                          while((!cycle) && (b5 = neighbor[n4]) >= 0) {
                            if(b5 != b2) {
                              n5 = neighbor[b5] + 1;
                              while((!cycle) && (b6 = neighbor[n5]) >= 0) {
                                if(b6 == b0) {  /* 4-cycle */
                                  cycle = 4;
                                } else if((b6 != b4) && (b6 != b2)) {
                                  n6 = neighbor[b6] + 1;
                                  while((!cycle) && (b7 = neighbor[n6]) >= 0) {
                                    if(b7 == b0) {      /* 5-cycle */
                                      cycle = 5;
                                    } else if((b7 != b5) && (b7 != b2)) {
                                      n7 = neighbor[b7] + 1;
                                      while((!cycle) && (b8 = neighbor[n7]) >= 0) {
                                        if(b8 == b0) {  /* 6-cycle */
                                          cycle = 6;
                                        } else if((b8 != b6) && (b8 != b2)) {
                                          n8 = neighbor[b8] + 1;
                                          while((!cycle) && (b9 = neighbor[n8]) >= 0) {
                                            if(b9 == b0) {      /* 7-cycle */
                                              cycle = 7;
                                            } else if((b9 != b7) && (b9 != b2)) {
                                              n9 = neighbor[b9] + 1;
                                              while((!cycle) && (b10 = neighbor[n9]) >= 0) {
                                                if(b10 == b0) { /* 8-cycle */
                                                  cycle = 8;
                                                }
                                                n9 += 2;
                                              }
                                            }
                                            n8 += 2;
                                          }
                                        }
                                        n7 += 2;
                                      }
                                    }
                                    n6 += 2;
                                  }
                                }
                                n5 += 2;
                              }
                            }
                            n4 += 2;
                          }
                        }
                        n3 += 2;
                      }
                      if(!cycle) {      /* don't add special amide constraints within small rings */

                        if(((obj_atomInfo[b1].protons == cAN_H) && single[b1] &&
                            (obj_atomInfo[b0].protons == cAN_N) &&
                            (obj_atomInfo[b2].protons == cAN_C) &&
                            (obj_atomInfo[b3].protons == cAN_O) && planar[b3]) ||
                           ((obj_atomInfo[b1].protons == cAN_H) && single[b3] &&
                            (obj_atomInfo[b2].protons == cAN_N) &&
                            (obj_atomInfo[b0].protons == cAN_C) &&
                            (obj_atomInfo[b1].protons == cAN_O) && planar[b1])) {
                          /* biased, asymmetric term for amides */
                          ShakerAddTorsCon(I->Shaker, b1, b0, b2, b3, cShakerTorsAmide);
                        } else {
                          /* biased, symmetric term for all others */
                          ShakerAddTorsCon(I->Shaker, b1, b0, b2, b3, cShakerTorsFlat);
                        }
                      }
                    }
                  }
                  /* check 1-4 exclusion */
                  xhash = ex_hash(b1, b3);

                  ex_type = 4;

                  xoffset = *(I->EXHash + xhash);
                  while(xoffset) {
                    k = I->EXList + xoffset;
                    if((abs(*(k + 3)) == 4) && (*(k + 1) == b1) && (*(k + 2) == b3)) {
                      if((b0 != *(k + 4)) && (b2 != *(k + 5))) {
                        if(planar[b0] && planar[b2] &&
                           planar[*(k + 4)] && planar[*(k + 5)]) {
                          /* two planar paths -> likely a planar aromatic system */
                          *(k + 3) = -4;
                        }
                      }
                      ex_type = 0;      /* duplicate, skip */
                      break;
                    }
                    xoffset = *k;
                  }
                  if(ex_type) {
                    VLACheck(I->EXList, int, nex + 5);
                    j = I->EXList + nex;
                    *(j++) = *(I->EXHash + xhash);
                    *(j++) = b1;
                    *(j++) = b3;
                    if(planar[b0] && planar[b2])
                      *(j++) = -4;
                    else
                      *(j++) = ex_type;
                    *(j++) = b0;
                    *(j++) = b2;
                    *(I->EXHash + xhash) = nex;

                    nex += 6;
                  }

                  /* planarity */

                  a0 = crdidx[b0];
                  a1 = crdidx[b1];
                  a2 = crdidx[b2];
                  a3 = crdidx[b3];

                  if((a0 >= 0) && (a1 >= 0) && (a2 >= 0) && (a3 >= 0)) {
                    v0 = cs->Coord + 3 * a0;
                    v1 = cs->Coord + 3 * a1;
                    v2 = cs->Coord + 3 * a2;
                    v3 = cs->Coord + 3 * a3;

                    d = 0.0;
                    if(planar[b0] && planar[b2]) {
                      float deg = get_dihedral3f(v1, v0, v2, v3);
                      if(fabs(deg) < deg_to_rad(10.0))
                        d = 1.0;
                      else if(fabs(deg) > deg_to_rad(170))
                        d = -1.0;

                      {
                        int cycle = false;
                        /* look for 4, 5, 6, 7, or 8 cycle that
                           connects back to b1 if found, then this
                           planar system is fixed (either at zero
                           or 180 -- it can't flip it over) */
                        /* b1\b0_b2/b3-b4-b5-b6-b7... */

                        int b5, b6, b7, b8, b9, b10;
                        int n4, n5, n6, n7, n8, n9;
                        n3 = neighbor[b2] + 1;
                        while((!cycle) && (b4 = neighbor[n3]) >= 0) {
                          if(b4 != b0) {
                            n4 = neighbor[b4] + 1;
                            while((!cycle) && (b5 = neighbor[n4]) >= 0) {
                              if(b5 != b2) {
                                n5 = neighbor[b5] + 1;
                                while((!cycle) && (b6 = neighbor[n5]) >= 0) {
                                  if(b6 == b0) {        /* 4-cycle */
                                    cycle = 4;
                                  } else if((b6 != b4) && (b6 != b2)) {
                                    n6 = neighbor[b6] + 1;
                                    while((!cycle) && (b7 = neighbor[n6]) >= 0) {
                                      if(b7 == b0) {    /* 5-cycle */
                                        cycle = 5;
                                      } else if((b7 != b5) && (b7 != b2)) {
                                        n7 = neighbor[b7] + 1;
                                        while((!cycle) && (b8 = neighbor[n7]) >= 0) {
                                          if(b8 == b0) {        /* 6-cycle */
                                            cycle = 6;
                                          } else if((b8 != b6) && (b8 != b2)) {
                                            n8 = neighbor[b8] + 1;
                                            while((!cycle) && (b9 = neighbor[n8]) >= 0) {
                                              if(b9 == b0) {    /* 7-cycle */
                                                cycle = 7;
                                              } else if((b9 != b7) && (b9 != b2)) {
                                                n9 = neighbor[b9] + 1;
                                                while((!cycle)
                                                      && (b10 = neighbor[n9]) >= 0) {
                                                  if(b10 == b0) {       /* 8-cycle */
                                                    cycle = 8;
                                                  }
                                                  n9 += 2;
                                                }
                                              }
                                              n8 += 2;
                                            }
                                          }
                                          n7 += 2;
                                        }
                                      }
                                      n6 += 2;
                                    }
                                  }
                                  n5 += 2;
                                }
                              }
                              n4 += 2;
                            }
                          }
                          n3 += 2;
                        }
                        /* don't get jacked by pseudo-planar PRO */

                        if(((obj_atomInfo[b0].protons != cAN_N) ||
                            (!WordMatchExact(G, obj_atomInfo[b0].resn, "PRO", true))) &&
                           ((obj_atomInfo[b2].protons != cAN_N) ||
                            (!WordMatchExact(G, obj_atomInfo[b2].resn, "PRO", true)))) {

                          if(use_cache) {
                            if(!SculptCacheQuery(G, cSculptPlan,
                                                 obj_atomInfo[b1].unique_id,
                                                 obj_atomInfo[b0].unique_id,
                                                 obj_atomInfo[b2].unique_id,
                                                 obj_atomInfo[b3].unique_id, &d))
                              SculptCacheStore(G, cSculptPlan,
                                               obj_atomInfo[b1].unique_id,
                                               obj_atomInfo[b0].unique_id,
                                               obj_atomInfo[b2].unique_id,
                                               obj_atomInfo[b3].unique_id, d);
                          }

                          ShakerAddPlanCon(I->Shaker, b1, b0, b2, b3, d, cycle);

                          if(planar[b1] && planar[b3] && ((cycle == 5) || (cycle == 6))) {

                            /* also add minimum distance constraints to keep small rings from folding */

                            d = (float) diff3f(v1, v3);

#if 0
                            if(use_cache) {
                              if(!SculptCacheQuery(G, cSculptBond,
                                                   obj_atomInfo[b1].unique_id,
                                                   obj_atomInfo[b2].unique_id, 0, 0, &d))
                                SculptCacheStore(G, cSculptBond,
                                                 obj_atomInfo[b1].unique_id,
                                                 obj_atomInfo[b2].unique_id, 0, 0, d);
                            }
#endif

                            ShakerAddDistCon(I->Shaker, b1, b3, d, cShakerDistBond, 1.0F);

                          }
                        }
                      }
                    }
                  }
                }
                n2 += 2;
              }
            }
            n1 += 2;
          }
          n0 += 2;
        }
      }

      /* add 1,5 exclusions for hydrogens off arg-like planar systems */

      /* b1\b0_b2_b3/b4 */

      for(b0 = 0; b0 < n_atom; b0++) {
        n0 = neighbor[b0] + 1;
        while((b1 = neighbor[n0]) >= 0) {
          if(obj_atomInfo[b1].protons == cAN_H) {
            n1 = neighbor[b0] + 1;
            while((b2 = neighbor[n1]) >= 0) {
              if(b1 != b2) {
                n2 = neighbor[b2] + 1;
                while((b3 = neighbor[n2]) >= 0) {
                  if(b3 != b0) {
                    if(planar[b0] && planar[b2] && planar[b3]) {
                      n3 = neighbor[b3] + 1;
                      while((b4 = neighbor[n3]) >= 0) {
                        if((b4 != b2) && (b4 > b1) && (obj_atomInfo[b4].protons == cAN_H)) {

                          xhash = ex_hash(b1, b4);

                          ex_type = 5;

                          xoffset = *(I->EXHash + xhash);
                          while(xoffset) {
                            k = I->EXList + xoffset;
                            if(((*(k + 3)) == ex_type) &&
                               (*(k + 1) == b1) && (*(k + 2) == b4)) {
                              ex_type = 0;      /* duplicate, skip */
                              break;
                            }
                            xoffset = *k;
                          }

                          if(ex_type) {
                            VLACheck(I->EXList, int, nex + 6);
                            j = I->EXList + nex;
                            *(j++) = *(I->EXHash + xhash);
                            *(j++) = b1;
                            *(j++) = b4;
                            *(j++) = ex_type;
                            *(j++) = b0;
                            *(j++) = b2;
                            *(j++) = b3;
                            *(I->EXHash + xhash) = nex;
                            nex += 6;
                          }
                        }
                        n3 += 2;
                      }
                    }
                  }
                  n2 += 2;
                }
              }
              n1 += 2;
            }
          }
          n0 += 2;
        }
      }

      {
        /* longer-range exclusions (1-5,1-6,1-7,1-8,1-9) -- only locate & store when needed */

        int mask =
          SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_field_mask);
        int max_excl =
          SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_avd_excl);
        if(max_excl > 9)
          max_excl = 9;

        if((cSculptAvoid & mask) && (max_excl > 4)) {
          int b_stack[10];
          int n_stack[10];
          int stop_depth = max_excl - 1;
          int depth;
          int bd, skip;
          for(b0 = 0; b0 < n_atom; b0++) {
            b_stack[0] = b0;
            n_stack[0] = neighbor[b_stack[0]] + 1;
            depth = 0;
            while(depth >= 0) {
              if((bd = neighbor[n_stack[depth]]) < 0) {
                depth--;
                if(depth >= 0) {        /* iterate next atom */
                  n_stack[depth] += 2;
                }
              } else {
                skip = (depth == stop_depth);
                if(!skip) {
                  for(a = 0; a < depth; a++) {
                    if(b_stack[a] == bd) {
                      skip = true;
                      break;
                    }
                  }
                }
                if(!skip) {
                  depth++;
                  b_stack[depth] = bd;
                  n_stack[depth] = neighbor[bd] + 1;
                  if((depth > 3) && (b0 < bd)) {

                    xhash = ex_hash(b0, bd);

                    VLACheck(I->EXList, int, nex + 3);
                    j = I->EXList + nex;
                    *(j++) = *(I->EXHash + xhash);
                    *(j++) = b0;
                    *(j++) = bd;
                    *(j++) = depth + 1; /* 1-5, 1-6, 1-7 etc. */
                    *(I->EXHash + xhash) = nex;
                    nex += 4;
                  }
                } else {
                  n_stack[depth] += 2;
                }
              }
            }
          }
        }
      }
      FreeP(planar);
      FreeP(linear);
      FreeP(single);
      FreeP(crdidx);
    }
  }

  PRINTFB(G, FB_Sculpt, FB_Blather)
    " Sculpt: I->Shaker->NDistCon %d\n", I->Shaker->NDistCon ENDFB(G);
  PRINTFB(G, FB_Sculpt, FB_Blather)
    " Sculpt: I->Shaker->NPyraCon %d\n", I->Shaker->NPyraCon ENDFB(G);
  PRINTFB(G, FB_Sculpt, FB_Blather)
    " Sculpt: I->Shaker->NPlanCon %d\n", I->Shaker->NPlanCon ENDFB(G);

  PRINTFD(G, FB_Sculpt)
    " SculptMeasureObject-Debug: leaving...\n" ENDFD;

}

#ifdef _PYMOL_INLINE
__inline__
#endif
static int SculptCheckBump(float *v1, float *v2, float *diff, float *dist, float cutoff)
{
  register float d2;
  diff[0] = (v1[0] - v2[0]);
  diff[1] = (v1[1] - v2[1]);
  if(fabs(diff[0]) > cutoff)
    return (false);
  diff[2] = (v1[2] - v2[2]);
  if(fabs(diff[1]) > cutoff)
    return (false);
  if(fabs(diff[2]) > cutoff)
    return (false);
  d2 = (diff[0] * diff[0] + diff[1] * diff[1] + diff[2] * diff[2]);
  if(d2 < (cutoff * cutoff)) {
    *dist = (float) sqrt(d2);
    return (true);
  }
  return (false);
}

#ifdef _PYMOL_INLINE
__inline__
#endif
static int SculptCGOBump(float *v1, float *v2,
                         float vdw1, float vdw2,
                         float cutoff,
                         float min, float mid, float max,
                         float *good_color, float *bad_color, int mode, CGO * cgo)
{
  register float d2;
  float diff[3];
  register float dist;
  register float min_cutoff = cutoff - min;

  diff[0] = (v1[0] - v2[0]);
  diff[1] = (v1[1] - v2[1]);
  if(fabs(diff[0]) > min_cutoff)
    return (false);
  diff[2] = (v1[2] - v2[2]);
  if(fabs(diff[1]) > min_cutoff)
    return (false);
  if(fabs(diff[2]) > min_cutoff)
    return (false);
  d2 = (diff[0] * diff[0] + diff[1] * diff[1] + diff[2] * diff[2]);
  if(d2 > (min_cutoff * min_cutoff)) {
    return false;
  } else {
    dist = (float) sqrt(d2);
    if(dist <= min_cutoff) {
      float avg[3], vv1[3], vv2[3], tmp[3], color[3];
      float good_bad = cutoff - dist;   /* if negative, then good */
      float color_factor;
      float radius = 0.5 * (good_bad - min);

      if(good_bad < mid) {
        color_factor = 0.0F;
      } else {
        color_factor = (good_bad - mid) / max;
        if(color_factor > 1.0F)
          color_factor = 1.0F;
      }

      {
        float one_minus_color_factor = 1.0F - color_factor;
        scale3f(bad_color, color_factor, color);
        scale3f(good_color, one_minus_color_factor, tmp);
        add3f(tmp, color, color);

        switch (mode) {
        case 2:
          if(good_bad > mid) {
            CGOLinewidth(cgo, 1 + color_factor * 3);
            CGOColorv(cgo, color);
            CGOBegin(cgo, GL_LINES);
            CGOVertexv(cgo, v1);
            CGOVertexv(cgo, v2);
            CGOEnd(cgo);
          }
          break;
        case 1:
          {
            float delta, one_minus_delta;
            if(good_bad < 0.0) {
              delta = fabs(good_bad);
            } else {
              delta = 0.5 * (0.01F + fabs(good_bad)) / (cutoff);
            }
            if(delta < 0.01F)
              delta = 0.01F;
            if(delta > 0.1F) {
              delta = 0.1F;
            }
            if(radius < 0.01F)
              radius = 0.01F;

            one_minus_delta = 1.0F - delta;
            scale3f(v2, vdw1, avg);
            scale3f(v1, vdw2, tmp);
            add3f(tmp, avg, avg);
            {
              register float inv = 1.0F / (vdw1 + vdw2);
              scale3f(avg, inv, avg);
            }
            scale3f(v1, delta, vv1);
            scale3f(avg, one_minus_delta, tmp);
            add3f(tmp, vv1, vv1);
            scale3f(v2, delta, vv2);
            scale3f(avg, one_minus_delta, tmp);
            add3f(tmp, vv2, vv2);
            if(good_bad < 0.0F) {
              CGOLinewidth(cgo, 1 + color_factor * 3);
              CGOResetNormal(cgo, true);
              CGOColorv(cgo, color);
              CGOBegin(cgo, GL_LINES);
              CGOVertexv(cgo, vv1);
              CGOVertexv(cgo, vv2);
              CGOEnd(cgo);
            } else {
              CGOCustomCylinderv(cgo, vv1, vv2, radius, color, color, 1, 1);
            }
          }
          break;
        }
      }
    }
    if(dist > cutoff)
      return false;
    return (true);
  }
}

#ifdef _PYMOL_INLINE
__inline__
#endif
static int SculptDoBump(float target, float actual, float *d,
                        float *d0to1, float *d1to0, float wt, float *strain)
{
  float push[3];
  float dev, dev_2, sc, abs_dev;

  dev = target - actual;
  if((abs_dev = (float) fabs(dev)) > R_SMALL8) {
    dev_2 = wt * dev / 2.0F;
    (*strain) += abs_dev;
    if(actual > R_SMALL8) {     /* nonoverlapping */
      sc = dev_2 / actual;
      scale3f(d, sc, push);
      add3f(push, d0to1, d0to1);
      subtract3f(d1to0, push, d1to0);
    } else {                    /* overlapping, so just push along X */
      d0to1[0] -= dev_2;
      d1to0[0] += dev_2;
    }
    return 1;
  }
  return 0;
}

#ifdef _PYMOL_INLINE
__inline__
#endif
static int SculptCheckAvoid(float *v1, float *v2, float *diff,
                            float *dist, float avoid, float range)
{
  register float d2, l2;
  register float cutoff = avoid + range;
  register float low_cutoff;
  diff[0] = (v1[0] - v2[0]);
  diff[1] = (v1[1] - v2[1]);
  if(fabs(diff[0]) > cutoff)
    return (false);
  diff[2] = (v1[2] - v2[2]);
  if(fabs(diff[1]) > cutoff)
    return (false);
  low_cutoff = avoid - range;
  if(fabs(diff[2]) > cutoff)
    return (false);
  l2 = low_cutoff * low_cutoff;
  d2 = (diff[0] * diff[0] + diff[1] * diff[1] + diff[2] * diff[2]);
  if((d2 < (cutoff * cutoff)) && (d2 > l2)) {   /* we are in the avoid range */
    *dist = (float) sqrt(d2);
    return (true);
  }
  return (false);
}

#ifdef _PYMOL_INLINE
__inline__
#endif
static int SculptDoAvoid(float avoid, float range, float actual, float *d,
                         float *d0to1, float *d1to0, float wt, float *strain)
{
  float push[3];
  float dev, dev_2, sc, abs_dev;
  float target;
  if(actual > avoid) {
    target = avoid + range;
  } else {
    target = avoid - range;
  }
  dev = target - actual;
  if((abs_dev = (float) fabs(dev)) > R_SMALL8) {
    dev_2 = wt * dev / 2.0F;
    (*strain) += abs_dev;
    if(actual > R_SMALL8) {     /* nonoverlapping */
      sc = dev_2 / actual;
      scale3f(d, sc, push);
      add3f(push, d0to1, d0to1);
      subtract3f(d1to0, push, d1to0);
    } else {                    /* overlapping, so just push along X */
      d0to1[0] -= dev_2;
      d1to0[0] += dev_2;
    }
    return 1;
  }
  return 0;
}

float SculptIterateObject(CSculpt * I, ObjectMolecule * obj,
                          int state, int n_cycle, float *center)
{
  PyMOLGlobals *G = I->G;
  register CShaker *shk;
  register int a0, a1, a2, a3, b0, b3;
  int aa;
  CoordSet *cs;
  float *disp = NULL;
  float *v, *v0, *v1, *v2, *v3;
  float diff[3], len;
  int *atm2idx = NULL;
  int *cnt = NULL;
  int *i;
  int hash;
  int nb_next;
  int h, k, l;
  int offset;
  float cutoff, vdw_cutoff;
  int ex;
  int eval_flag;
  int mask;
  float wt;
  float vdw;
  float vdw14;
  float vdw_wt;
  float vdw_wt14;
  float bond_wt;
  float angl_wt;
  float pyra_wt, pyra_inv_wt;
  float plan_wt;
  float line_wt;
  float tors_wt;
  float tors_tole;
  int active_flag = false;
  float hb_overlap, hb_overlap_base;
  int *active, n_active;
  register int *exclude;
  AtomInfoType *ai0, *ai1;
  double task_time;
  float vdw_magnify, vdw_magnified = 1.0F;
  int nb_skip, nb_skip_count;
  float total_strain = 0.0F, strain;
  int total_count = 1;
  CGO *cgo = NULL;
  float good_color[3] = { 0.2, 1.0, 0.2 };
  float bad_color[3] = { 1.0, 0.2, 0.2 };
  int vdw_vis_mode;
  float vdw_vis_min = 0.0F, vdw_vis_mid = 0.0F, vdw_vis_max = 0.0F;
  float tri_sc, tri_wt;
  float min_sc, min_wt;
  float max_sc = 1.025F, max_wt = 0.75F;
  float *cs_coord;
  float solvent_radius;
  float avd_wt, avd_gp, avd_rg;
  int avd_ex;

  PRINTFD(G, FB_Sculpt)
    " SculptIterateObject-Debug: entered state=%d n_cycle=%d\n", state, n_cycle ENDFD;
  if(!n_cycle)
    n_cycle = -1;

  if((state < obj->NCSet) && obj->CSet[state] && n_cycle) {

    disp = Alloc(float, 3 * obj->NAtom);
    atm2idx = Alloc(int, obj->NAtom);
    cnt = Alloc(int, obj->NAtom);
    active = Alloc(int, obj->NAtom);
    exclude = Calloc(int, obj->NAtom);
    shk = I->Shaker;

    PRINTFD(G, FB_Sculpt)
      " SIO-Debug: NDistCon %d\n", shk->NDistCon ENDFD;

    cs = obj->CSet[state];
    cs_coord = cs->Coord;

    vdw = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_vdw_scale);
    vdw14 = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_vdw_scale14);
    vdw_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_vdw_weight);
    vdw_wt14 =
      SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_vdw_weight14);
    bond_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_bond_weight);
    angl_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_angl_weight);
    pyra_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_pyra_weight);
    pyra_inv_wt =
      SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_pyra_inv_weight);
    plan_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_plan_weight);
    line_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_line_weight);
    tri_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_tri_weight);
    tri_sc = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_tri_scale);

    min_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_min_weight);
    min_sc = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_min_scale);
    max_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_max_weight);
    max_sc = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_max_scale);

    mask = SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_field_mask);
    hb_overlap =
      SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_hb_overlap);
    hb_overlap_base =
      SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_hb_overlap_base);
    tors_tole =
      SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_tors_tolerance);
    tors_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_tors_weight);
    vdw_vis_mode =
      SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_vdw_vis_mode);
    solvent_radius =
      SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_solvent_radius);

    avd_wt = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_avd_weight);
    avd_gp = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_avd_gap);
    avd_rg = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_avd_range);
    avd_ex = SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_avd_excl);
    if(avd_gp < 0.0F)
      avd_gp = 1.5F * solvent_radius;
    if(avd_rg < 0.0F)
      avd_rg = solvent_radius;

    if(vdw_vis_mode) {
      vdw_vis_min =
        SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_vdw_vis_min);
      vdw_vis_mid =
        SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_vdw_vis_mid);
      vdw_vis_max =
        SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_vdw_vis_max);

      if(!cs->SculptCGO)
        cs->SculptCGO = CGONew(G);
      else
        CGOReset(cs->SculptCGO);
    } else if(cs->SculptCGO) {
      CGOReset(cs->SculptCGO);
    }
    cgo = cs->SculptCGO;

    nb_skip = SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_sculpt_nb_interval);
    if(nb_skip > n_cycle)
      nb_skip = n_cycle;
    if(nb_skip < 0)
      nb_skip = 0;

    n_active = 0;
    ai0 = obj->AtomInfo;
    {
      register int a;
      for(a = 0; a < obj->NAtom; a++) {
        if(ai0->flags & cAtomFlag_exclude) {
          exclude[a] = true;
          a1 = -1;
        } else {
          if(obj->DiscreteFlag) {
            if(cs == obj->DiscreteCSet[a]) {
              a1 = obj->DiscreteAtmToIdx[a];
            } else {
              a1 = -1;
            }
          } else {
            a1 = cs->AtmToIdx[a];
          }
        }
        if(a1 >= 0) {
          active_flag = true;
          active[n_active] = a;
          n_active++;
        }
        atm2idx[a] = a1;
        ai0++;
      }
    }

    if(active_flag) {

      /* first, create coordinate -> vertex mapping */
      /* and count number of constraints */

      task_time = UtilGetSeconds(G);
      vdw_magnify = 1.0F;
      nb_skip_count = 0;

      if(center) {
        int *a_ptr = active;
        int a;
        for(aa = 0; aa < n_active; aa++) {
          a = *(a_ptr++);
          {
            register AtomInfoType *ai = obj->AtomInfo + a;
            if((ai->protekted != 1) && !(ai->flags & cAtomFlag_fix)) {
              v2 = cs_coord + 3 * atm2idx[a];
              center[4] += *(v2);
              center[5] += *(v2 + 1);
              center[6] += *(v2 + 2);
              center[7] += 1.0F;
            }
          }
        }
      }

      while(n_cycle--) {

        total_strain = 0.0F;
        total_count = 0;
        /* initialize displacements to zero */

        v = disp;
        i = cnt;
        for(aa = 0; aa < n_active; aa++) {
          int a = active[aa];
          v = disp + a * 3;
          cnt[a] = 0;
          *(v) = 0.0F;
          *(v + 1) = 0.0F;
          *(v + 2) = 0.0F;
        }

        /* apply distance constraints */

        {
          register ShakerDistCon *sdc = shk->DistCon;
          register int a,ndc = shk->NDistCon;
          for(a = 0; a < ndc; a++) {
            int sdc_type = sdc->type;
            int b1 = sdc->at0;
            int b2 = sdc->at1;

            switch (sdc_type) {
            case cShakerDistBond:
              eval_flag = cSculptBond & mask;
              wt = bond_wt;
              break;
            case cShakerDistAngle:
              eval_flag = cSculptAngl & mask;
              wt = angl_wt;
              break;
            case cShakerDistLimit:
              eval_flag = cSculptTri & mask;
              wt = tri_wt;
              break;
            case cShakerDistMinim:
              eval_flag = cSculptMin & mask;
              wt = min_wt * sdc->weight;
              break;
            case cShakerDistMaxim:
              eval_flag = cSculptMax & mask;
              wt = max_wt * sdc->weight;
              break;
            default:
              eval_flag = false;
              wt = 0.0F;
              break;
            }

            if(eval_flag && !(exclude[b1] || exclude[b2])) {
              a1 = atm2idx[b1]; /* coordinate set indices */
              a2 = atm2idx[b2];
              if((a1 >= 0) && (a2 >= 0)) {
                v1 = cs_coord + 3 * a1;
                v2 = cs_coord + 3 * a2;
                switch (sdc_type) {
                case cShakerDistLimit:
                  strain =
                    ShakerDoDistLimit(sdc->targ * tri_sc, v1, v2, disp + b1 * 3,
                                      disp + b2 * 3, wt);
                  if(strain > 0.0F) {
                    cnt[b1]++;
                    cnt[b2]++;
                    total_strain += strain;
                    total_count++;
                  }
                  break;
                case cShakerDistMaxim:
                  strain =
                    ShakerDoDistLimit(sdc->targ * max_sc, v1, v2, disp + b1 * 3,
                                      disp + b2 * 3, wt);
                  if(strain > 0.0F) {
                    cnt[b1]++;
                    cnt[b2]++;
                    total_strain += strain;
                    total_count++;
                  }
                  break;
                case cShakerDistMinim:
                  strain =
                    ShakerDoDistMinim(sdc->targ * min_sc, v1, v2, disp + b1 * 3,
                                      disp + b2 * 3, wt);
                  if(strain > 0.0F) {
                    cnt[b1]++;
                    cnt[b2]++;
                    total_strain += strain;
                    total_count++;
                  }
                  break;
                default:
                  total_strain +=
                    ShakerDoDist(sdc->targ, v1, v2, disp + b1 * 3, disp + b2 * 3, wt);
                  cnt[b1]++;
                  cnt[b2]++;
                  total_count++;
                }
              }
            }
            sdc++;
          }
        }
        /* apply line constraints */

        if(cSculptLine & mask) {
          register ShakerLineCon *slc = shk->LineCon;
          int nlc = shk->NLineCon;
          int a,b1,b2;
          for(a = 0; a < nlc; a++) {
            b0 = slc->at0;
            b1 = slc->at1;
            b2 = slc->at2;
            a0 = atm2idx[b0];   /* coordinate set indices */
            a1 = atm2idx[b1];
            a2 = atm2idx[b2];

            if((a0 >= 0) && (a1 >= 0) && (a2 >= 0)
               && !(exclude[b0] || exclude[b1] || exclude[b2])) {
              cnt[b0]++;
              cnt[b1]++;
              cnt[b2]++;
              v0 = cs_coord + 3 * a0;
              v1 = cs_coord + 3 * a1;
              v2 = cs_coord + 3 * a2;
              total_strain +=
                ShakerDoLine(v0, v1, v2, disp + b0 * 3, disp + b1 * 3, disp + b2 * 3,
                             line_wt);
              total_count++;
            }
            slc++;
          }
        }

        /* apply pyramid constraints */

        if(cSculptPyra & mask) {
          register ShakerPyraCon *spc = shk->PyraCon;
          int npc = shk->NPyraCon;
          int a,b1,b2;
          for(a = 0; a < npc; a++) {

            b0 = spc->at0;
            b1 = spc->at1;
            b2 = spc->at2;
            b3 = spc->at3;
            a0 = atm2idx[b0];
            a1 = atm2idx[b1];
            a2 = atm2idx[b2];
            a3 = atm2idx[b3];

            if((a0 >= 0) && (a1 >= 0) && (a2 >= 0) && (a3 >= 0)
               && !(exclude[b0] || exclude[b1] || exclude[b2] || exclude[b3])) {
              v0 = cs_coord + 3 * a0;
              v1 = cs_coord + 3 * a1;
              v2 = cs_coord + 3 * a2;
              v3 = cs_coord + 3 * a3;
              total_strain += ShakerDoPyra(spc->targ1,
                                           spc->targ2,
                                           v0, v1, v2, v3,
                                           disp + b0 * 3,
                                           disp + b1 * 3,
                                           disp + b2 * 3,
                                           disp + b3 * 3, pyra_wt, pyra_inv_wt);
              total_count++;

              cnt[b0]++;
              cnt[b1]++;
              cnt[b2]++;
              cnt[b3]++;
            }
            spc++;
          }
        }

        if(cSculptPlan & mask) {
          register ShakerPlanCon *snc = shk->PlanCon;
          int npc = shk->NPlanCon;
          int a,b1,b2;
          /* apply planarity constraints */

          snc = shk->PlanCon;
          for(a = 0; a < npc; a++) {

            b0 = snc->at0;
            b1 = snc->at1;
            b2 = snc->at2;
            b3 = snc->at3;
            a0 = atm2idx[b0];
            a1 = atm2idx[b1];
            a2 = atm2idx[b2];
            a3 = atm2idx[b3];

            if((a0 >= 0) && (a1 >= 0) && (a2 >= 0) && (a3 >= 0)
               && !(exclude[b0] || exclude[b1] || exclude[b2] || exclude[b3])) {
              v0 = cs_coord + 3 * a0;
              v1 = cs_coord + 3 * a1;
              v2 = cs_coord + 3 * a2;
              v3 = cs_coord + 3 * a3;
              total_strain += ShakerDoPlan(v0, v1, v2, v3,
                                           disp + b0 * 3,
                                           disp + b1 * 3,
                                           disp + b2 * 3,
                                           disp + b3 * 3,
                                           snc->target, snc->fixed, plan_wt);
              total_count++;
              cnt[b0]++;
              cnt[b1]++;
              cnt[b2]++;
              cnt[b3]++;
            }

            snc++;
          }
        }

        /* apply torsion constraints */

        if(cSculptTors & mask) {
          register ShakerTorsCon *stc = shk->TorsCon;
          int ntc = shk->NTorsCon;
          int a,b1,b2;
          /* apply planarity constraints */

          for(a = 0; a < ntc; a++) {

            b0 = stc->at0;
            b1 = stc->at1;
            b2 = stc->at2;
            b3 = stc->at3;
            a0 = atm2idx[b0];
            a1 = atm2idx[b1];
            a2 = atm2idx[b2];
            a3 = atm2idx[b3];

            if((a0 >= 0) && (a1 >= 0) && (a2 >= 0) && (a3 >= 0)
               && !(exclude[b0] || exclude[b1] || exclude[b2] || exclude[b3])) {
              v0 = cs_coord + 3 * a0;
              v1 = cs_coord + 3 * a1;
              v2 = cs_coord + 3 * a2;
              v3 = cs_coord + 3 * a3;
              total_strain += ShakerDoTors(stc->type,
                                           v0, v1, v2, v3,
                                           disp + b0 * 3,
                                           disp + b1 * 3,
                                           disp + b2 * 3,
                                           disp + b3 * 3, tors_tole, tors_wt);
              total_count++;
              cnt[b0]++;
              cnt[b1]++;
              cnt[b2]++;
              cnt[b3]++;
            }
            stc++;
          }
        }
        /* apply nonbonded interactions */

        if((n_cycle > 0) && (nb_skip_count > 0)) {
          /*skip and then weight extra */
          nb_skip_count--;
          vdw_magnify += 1.0F;
        } else {
          int nb_off0, nb_off1;
          int v0i, v1i, v2i;
          int x0i;
          int don_b0;
          int acc_b0;
          int b1;
          vdw_magnified = vdw_magnify;
          vdw_magnify = 1.0F;

          nb_skip_count = nb_skip;
          if((cSculptVDW | cSculptVDW14 | cSculptAvoid) & mask) {
            /* compute non-bonded interations */

            /* construct nonbonded hash */

            nb_next = 1;
            for(aa = 0; aa < n_active; aa++) {
              b0 = active[aa];
              a0 = atm2idx[b0];
              VLACheck(I->NBList, int, nb_next + 2);
              v0 = cs_coord + 3 * a0;
              hash = nb_hash(v0);
              i = I->NBList + nb_next;
              *(i++) = *(I->NBHash + hash);
              *(i++) = hash;
              *(i++) = b0;
              *(I->NBHash + hash) = nb_next;
              nb_next += 3;
            }

            /* find neighbors for each atom */
            if((cSculptVDW | cSculptVDW14) & mask) {
              for(aa = 0; aa < n_active; aa++) {
                b0 = active[aa];
                a0 = atm2idx[b0];
                ai0 = obj->AtomInfo + b0;
                v0 = cs_coord + 3 * a0;
                don_b0 = I->Don[b0];
                acc_b0 = I->Acc[b0];
                v0i = (int) (*v0);
                v1i = (int) (*(v0 + 1));
                v2i = (int) (*(v0 + 2));
                x0i = ex_hash_i0(b0);
                for(h = -4; h < 5; h += 4) {
                  nb_off0 = nb_hash_off_i0(v0i, h);
                  for(k = -4; k < 5; k += 4) {
                    nb_off1 = nb_off0 | nb_hash_off_i1(v1i, k);
                    for(l = -4; l < 5; l += 4) {
                      /*  offset = *(I->NBHash+nb_hash_off(v0,h,k,l)); */
                      offset = *(I->NBHash + (nb_off1 | nb_hash_off_i2(v2i, l)));
                      while(offset) {
                        i = I->NBList + offset;
                        b1 = *(i + 2);
                        if(b1 > b0) {
                          /* determine exclusion (if any) */
                          {
                            register int xoffset;
                            register int *I_EXList = I->EXList;
                            register int ex1;
                            register int *j;
                            xoffset = *(I->EXHash + (x0i | ex_hash_i1(b1)));
                            ex = 10;
                            while(xoffset) {
                              xoffset = (*(j = I_EXList + xoffset));
                              if((*(j + 1) == b0) && (*(j + 2) == b1)) {
                                ex1 = *(j + 3);
                                if(ex1 < ex) {
                                  ex = ex1;
                                }
                              }
                            }
                          }
                          if(ex > 3) {
                            ai1 = obj->AtomInfo + b1;
                            cutoff = ai0->vdw + ai1->vdw;

                            if(ex == 10) {      /* standard interaction -- no exclusion */
                              if(don_b0 && I->Acc[b1]) {        /* h-bond */
                                if(ai0->protons == cAN_H) {
                                  cutoff -= hb_overlap;
                                } else {
                                  cutoff -= hb_overlap_base;
                                }
                              } else if(acc_b0 && I->Don[b1]) { /* h-bond */
                                if(ai1->protons == cAN_H) {
                                  cutoff -= hb_overlap;
                                } else {
                                  cutoff -= hb_overlap_base;
                                }
                              }
                              if(cSculptVDW & mask) {
                                vdw_cutoff = cutoff * vdw;
                                wt = vdw_wt * vdw_magnified;
                                a1 = atm2idx[b1];
                                v1 = cs_coord + 3 * a1;
                                if(vdw_vis_mode && cgo && (n_cycle < 1)
                                   && ((!((ai0->protekted && ai1->protekted)
                                          || (ai0->flags & ai1->flags & cAtomFlag_fix))
                                       ) || (ai0->flags & cAtomFlag_study)
                                       || (ai1->flags & cAtomFlag_study))) {
                                  SculptCGOBump(v0, v1, ai0->vdw, ai1->vdw, cutoff,
                                                vdw_vis_min, vdw_vis_mid, vdw_vis_max,
                                                good_color, bad_color, vdw_vis_mode, cgo);
                                }
                                if(SculptCheckBump(v0, v1, diff, &len, vdw_cutoff))
                                  if(SculptDoBump(vdw_cutoff, len, diff,
                                                  disp + b0 * 3, disp + b1 * 3, wt,
                                                  &total_strain)) {
                                    cnt[b0]++;
                                    cnt[b1]++;
                                    total_count++;
                                  }
                              }
                            } else if(ex == 4) {        /* 1-4 interation */
                              cutoff *= vdw14;
                              wt = vdw_wt14 * vdw_magnified;

                              if(cSculptVDW14 & mask) {
                                a1 = atm2idx[b1];
                                v1 = cs_coord + 3 * a1;
                                if(SculptCheckBump(v0, v1, diff, &len, cutoff)) {
                                  if(SculptDoBump(cutoff, len, diff,
                                                  disp + b0 * 3, disp + b1 * 3, wt,
                                                  &total_strain)) {
                                    cnt[b0]++;
                                    cnt[b1]++;
                                    total_count++;
                                  }
                                }
                              }
                            } else if(ex == 5) {
                              /* do nothing */
                            }
                          }
                        }
                        offset = (*i);
                      }
                    }
                  }
                }
              }
            }

            if(cSculptAvoid & mask) {
              float target;
              float range = solvent_radius * 0.75;
              /* tweak nb distances to avoid
                 sitting in the surface
                 rendition danger zone for too
                 long (vdw1+vdw2+0.75*solvent) */
              for(aa = 0; aa < n_active; aa++) {
                b0 = active[aa];
                a0 = atm2idx[b0];
                ai0 = obj->AtomInfo + b0;
                v0 = cs_coord + 3 * a0;
                don_b0 = I->Don[b0];
                acc_b0 = I->Acc[b0];
                v0i = (int) (*v0);
                v1i = (int) (*(v0 + 1));
                v2i = (int) (*(v0 + 2));
                x0i = ex_hash_i0(b0);
                for(h = -8; h < 9; h += 4) {
                  nb_off0 = nb_hash_off_i0(v0i, h);
                  for(k = -8; k < 9; k += 4) {
                    nb_off1 = nb_off0 | nb_hash_off_i1(v1i, k);
                    for(l = -8; l < 9; l += 4) {
                      /*  offset = *(I->NBHash+nb_hash_off(v0,h,k,l)); */
                      offset = *(I->NBHash + (nb_off1 | nb_hash_off_i2(v2i, l)));
                      while(offset) {
                        i = I->NBList + offset;
                        b1 = *(i + 2);
                        if(b1 > b0) {
                          /* determine exclusion (if any) */
                          {
                            register int xoffset;
                            register int *I_EXList = I->EXList;
                            register int ex1;
                            register int *j;
                            xoffset = *(I->EXHash + (x0i | ex_hash_i1(b1)));
                            ex = 10;
                            while(xoffset) {
                              xoffset = (*(j = I_EXList + xoffset));
                              if((*(j + 1) == b0) && (*(j + 2) == b1)) {
                                ex1 = *(j + 3);
                                if(ex1 < ex) {
                                  ex = ex1;
                                }
                              }
                            }
                          }
                          if(ex > avd_ex) {     /* either non-covalent or extended chain */
                            ai1 = obj->AtomInfo + b1;
                            target = ai0->vdw + ai1->vdw + avd_gp;
                            a1 = atm2idx[b1];
                            v1 = cs_coord + 3 * a1;

                            if(SculptCheckAvoid(v0, v1, diff, &len, target, avd_rg)) {
                              if(SculptDoAvoid(target, range, len, diff,
                                               disp + b0 * 3, disp + b1 * 3, avd_wt,
                                               &total_strain)) {
                                cnt[b0]++;
                                cnt[b1]++;
                                total_count++;
                              }
                            }
                          }
                        }
                        offset = (*i);
                      }
                    }
                  }
                }
              }
            }

            /* clean up nonbonded hash */

            i = I->NBList + 2;
            while(nb_next > 1) {
              *(I->NBHash + *i) = 0;
              i += 3;
              nb_next -= 3;
            }
          }
        }
        /* average the displacements */

        if(n_cycle >= 0) {
          int cnt_a,a;
          float _1 = 1.0F;
          register float inv_cnt;
          int *a_ptr = active;
          register float *lookup_inverse = I->inverse;
          for(aa = 0; aa < n_active; aa++) {
            if((cnt_a = cnt[(a = *(a_ptr++))])) {
              AtomInfoType *ai = obj->AtomInfo + a;
              RefPosType *cs_refpos = cs->RefPos;
              int flags;
              if(!(ai->protekted || ((flags = ai->flags) & cAtomFlag_fix))) {
                v1 = disp + 3 * a;
                v2 = cs_coord + 3 * atm2idx[a];

                if((flags & cAtomFlag_restrain) && cs_refpos) {
                  RefPosType *rp = cs_refpos + atm2idx[a];
                  if(rp->specified) {
                    float *v3 = rp->coord;
                    cnt_a++;
                    v1[0] += v3[0] - v2[0];
                    v1[1] += v3[1] - v2[1];
                    v1[2] += v3[2] - v2[2];
                  }
                }

                if(!(cnt_a & 0xFFFFFF00))       /* don't divide -- too slow! */
                  inv_cnt = lookup_inverse[cnt_a];
                else
                  inv_cnt = _1 / cnt_a;

                *(v2) += (*(v1)) * inv_cnt;
                *(v2 + 1) += (*(v1 + 1)) * inv_cnt;
                *(v2 + 2) += (*(v1 + 2)) * inv_cnt;
              }
            }
          }
          if(cs->fInvalidateRep) {
            cs->fInvalidateRep(cs, cRepAll, cRepInvCoord);
          } else {
            ObjectMoleculeInvalidate(obj, cRepAll, cRepInvCoord, -1);
          }
        } else if(cgo) {
          SceneDirty(G);
        }
        if(n_cycle <= 0) {
          int *a_ptr = active;
          if(center)
            for(aa = 0; aa < n_active; aa++) {
              int a = *(a_ptr++);
              {
                AtomInfoType *ai = obj->AtomInfo + a;
                if((ai->protekted != 1) && !(ai->flags & cAtomFlag_fix)) {
                  v2 = cs_coord + 3 * atm2idx[a];
                  center[0] += *(v2);
                  center[1] += *(v2 + 1);
                  center[2] += *(v2 + 2);
                  center[3] += 1.0F;
                }
              }
            }
          break;
        }
      }

      task_time = UtilGetSeconds(G) - task_time;
      PRINTFB(G, FB_Sculpt, FB_Blather)
        " Sculpt: %2.5f seconds %8.3f %d %8.3f\n", task_time, total_strain, total_count,
        100 * total_strain / total_count ENDFB(G);

      if(total_count)
        total_strain = (1000 * total_strain) / total_count;
    }
    FreeP(exclude);
    FreeP(active);
    FreeP(cnt);
    FreeP(disp);
    FreeP(atm2idx);
    if(cgo) {
      CGOStop(cgo);
      {
        int est = CGOCheckComplex(cgo);
        if(est) {
          cs->SculptCGO = CGOSimplify(cgo, est);
          CGOFree(cgo);
        }
      }
    }

    EditorDihedralInvalid(G, obj);
  }

  PRINTFD(G, FB_Sculpt)
    " SculptIterateObject-Debug: leaving...\n" ENDFD;

  return total_strain;
}

void SculptFree(CSculpt * I)
{
  VLAFreeP(I->Don);
  VLAFreeP(I->Acc);
  VLAFreeP(I->NBList);
  VLAFreeP(I->EXList);

  FreeP(I->NBHash);
  FreeP(I->EXHash);
  ShakerFree(I->Shaker);
  OOFreeP(I);
}

#if 0

if(ex1 == 4) {                  /* special handling for 1-4's */
  ex14_b0 = *(j + 4);           /* b1\b0_b2/b3 atoms */
  ex14_b2 = *(j + 5);
}

if(SculptDoBump14(cutoff, len, diff,
                  disp + b0 * 3, disp + b1 * 3,
                  wt, &total_strain,
                  v0,
                  v1,
                  cs->Coord + 3 * atm2idx[ex14_b0],
                  cs->Coord + 3 * atm2idx[ex14_b2],
                  disp + ex14_b0 * 3, disp + ex14_b2 * 3)) {
  cnt[b0]++;
  cnt[b1]++;
  total_count++;
}
}

#ifdef _PYMOL_INLINE
__inline__
#endif
static int SculptDoBump14(float target, float actual, float *d,
                          float *d0to1, float *d1to0, float wt, float *strain,
                          float *v0, float *v1, float *v2, float *v3,
                          float *d2to3, float *d3to2)
{
  /* v0\v2_v3/v1 */

  float push0[3], push1[3], balance[3];
  float axis[3], seg0[3], seg1[3], perp0[3], perp1[3];
  float dir[3];
  float dev, dev_2, sc, abs_dev;
  float sign, dp;

  dev = target - actual;
  if((abs_dev = fabs(dev)) > R_SMALL8) {

    /* v0        v1
       \      /
       v2__v3 */

    subtract3f(v3, v2, axis);
    subtract3f(v0, v2, seg0);
    normalize3f(axis);
    subtract3f(v1, v3, seg1);
    cross_product3f(seg0, axis, perp0);
    cross_product3f(axis, seg1, perp1);

    normalize3f(perp0);
    normalize3f(perp1);

#if 0
    {
      float vert[3];
      /* debuggin */

      CGOColor(DebugCGO, 1.0, 0.0, 0.0);
      CGOBegin(DebugCGO, GL_LINES);
      CGOVertexv(DebugCGO, v2);
      add3f(perp0, v2, vert);
      CGOVertexv(DebugCGO, vert);

      CGOColor(DebugCGO, 0.0, 1.0, 1.0);
      CGOVertexv(DebugCGO, v3);
      add3f(perp1, v3, vert);
      CGOVertexv(DebugCGO, vert);
      CGOEnd(DebugCGO);
    }
#endif

    if((dp = dot_product3f(perp0, perp1)) > -0.5F)
      return 0;

    dev_2 = wt * dev / 2.0F;
    (*strain) += abs_dev;
    if(actual > R_SMALL8) {     /* nonoverlapping */

      cross_product3f(perp0, perp1, dir);
      sign = dot_product3f(axis, dir);

      if(sign < 0.0F)
        sc = wt * (fabs(dp) - 0.5);
      else
        sc = wt * (0.5 - fabs(dp));

      scale3f(perp0, sc, push0);
      scale3f(perp1, sc, push1);
      add3f(push0, push1, balance);
      scale3f(balance, -0.5, balance);

#if 0
      {
        float vert[3];
        /* debuggin */

        CGOColor(DebugCGO, 1.0, 0.5, 0.0);
        CGOBegin(DebugCGO, GL_LINES);
        CGOLinewidth(DebugCGO, 3.0);

        /* draw from */

        CGOVertexv(DebugCGO, v0);
        add3f(v0, push0, vert);
        CGOVertexv(DebugCGO, vert);

        /* draw to */

        CGOVertexv(DebugCGO, v1);
        add3f(v1, push1, vert);
        CGOVertexv(DebugCGO, vert);

        CGOVertexv(DebugCGO, v2);
        add3f(v2, balance, vert);
        CGOVertexv(DebugCGO, vert);

        CGOVertexv(DebugCGO, v3);
        add3f(v3, balance, vert);
        CGOVertexv(DebugCGO, vert);

        CGOEnd(DebugCGO);

      }
#endif

      add3f(d0to1, push0, d0to1);
      add3f(d1to0, push1, d1to0);
      subtract3f(d2to3, push0, d2to3);
      subtract3f(d3to2, push1, d3to2);

    } else {                    /* overlapping, so just push along X */
      d0to1[0] -= dev_2;
      d1to0[0] += dev_2;
    }
    return 1;
  }
  return 0;
}

#endif

#if 0
{
  int a4, b4, n3;
  float *v4;

  /* add additional long-range distance restraints into object (INEFFICIENT) */

  /* b1-b0-b2-b3-b4 */

  for(b0 = 0; b0 < obj->NAtom; b0++) {
    n0 = neighbor[b0] + 1;
    while(neighbor[n0] >= 0) {
      b1 = neighbor[n0];
      n1 = neighbor[b0] + 1;
      while(neighbor[n1] >= 0) {
        b2 = neighbor[n1];
        if(b1 != b2) {
          n2 = neighbor[b2] + 1;
          while(neighbor[n2] >= 0) {
            b3 = neighbor[n2];
            if(b3 != b0) {
              n3 = neighbor[b3] + 1;
              while(neighbor[n3] >= 0) {
                b4 = neighbor <[n3];
                if(b2 != b4) {

                  if(obj->DiscreteFlag) {
                    if((cs == obj->DiscreteCSet[b0]) &&
                       (cs == obj->DiscreteCSet[b1]) &&
                       (cs == obj->DiscreteCSet[b2]) &&
                       (cs == obj->DiscreteCSet[b3]) && (cs == obj->DiscreteCSet[b4])
                      ) {
                      a0 = obj->DiscreteAtmToIdx[b0];
                      a1 = obj->DiscreteAtmToIdx[b1];
                      a2 = obj->DiscreteAtmToIdx[b2];
                      a3 = obj->DiscreteAtmToIdx[b3];
                      a4 = obj->DiscreteAtmToIdx[b4];
                    } else {
                      a0 = -1;
                      a1 = -1;
                      a2 = -1;
                      a3 = -1;
                      a4 = -1;
                    }
                  } else {
                    a0 = cs->AtmToIdx[b0];
                    a1 = cs->AtmToIdx[b1];
                    a2 = cs->AtmToIdx[b2];
                    a3 = cs->AtmToIdx[b3];
                    a4 = cs->AtmToIdx[b4];
                  }
                  if((a0 >= 0) && (a1 >= 0) && (a2 >= 0) && (a3 >= 0) && (a4 >= 0)) {
                    v0 = cs->Coord + 3 * a0;
                    v1 = cs->Coord + 3 * a1;
                    v2 = cs->Coord + 3 * a2;
                    v3 = cs->Coord + 3 * a3;
                    v4 = cs->Coord + 3 * a4;
                    d = diff3f(v0, v1) + diff3f(v0, v2) + diff3f(v2, v3) + diff3f(v3, v4);
                    ShakerAddDistCon(I->Shaker, b0, b1, d, cShakerDistLimit, 1.0F);
                  }
                }
                n3 += 2;
              }
            }
            n2 += 2;
          }
        }
        n1 += 2;
      }
      n0 += 2;
    }
  }
}
#endif

Generated by  Doxygen 1.6.0   Back to index