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ObjectAlignment.c
/* 
A* -------------------------------------------------------------------
B* This file contains source code for the PyMOL computer program
C* copyright 1998-2006 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"ObjectAlignment.h"
#include"Base.h"
#include"MemoryDebug.h"
#include"CGO.h"
#include"Scene.h"
#include"Setting.h"
#include"PConv.h"
#include"main.h"
#include"Color.h"
#include"Executive.h"
#include"OVContext.h"
#include"Util.h"
#include"Selector.h"
#include"Seq.h"
#include"Seeker.h"


/* 
   just so you don't forget...

   alignment vlas are zero-separated lists of groups of unique atom identifiers 

*/

static ObjectAlignment *ObjectAlignmentNew(PyMOLGlobals * G);
static void ObjectAlignmentFree(ObjectAlignment * I);
void ObjectAlignmentUpdate(ObjectAlignment * I);

static int GroupOrderKnown(ExecutiveObjectOffset * eoo,
                           OVOneToOne * id2eoo,
                           int *curVLA,
                           int *newVLA,
                           int cur_start,
                           int new_start, ObjectMolecule * guide, int *action)
{
  register int order_known = false;
  if(guide) {
    register int c, id;
    OVreturn_word offset;

    register int cur_offset = -1;
    register int new_offset = -1;

    /* find lowest offset within the cur group */
    c = cur_start;
    while((id = curVLA[c++])) {
      if(OVreturn_IS_OK(offset = OVOneToOne_GetForward(id2eoo, id))) {
        if(eoo[offset.word].obj == guide) {
          if((cur_offset < 0) || (eoo[offset.word].offset < cur_offset))
            cur_offset = eoo[offset.word].offset;
        }
      }
    }

    /* find lowest offset within the new group */
    c = new_start;
    while((id = newVLA[c++])) {
      if(OVreturn_IS_OK(offset = OVOneToOne_GetForward(id2eoo, id))) {
        if(eoo[offset.word].obj == guide) {
          if((new_offset < 0) || (eoo[offset.word].offset < new_offset))
            new_offset = eoo[offset.word].offset;
        }
      }
    }

    if((new_offset >= 0) && (cur_offset >= 0)) {
      if(new_offset < cur_offset) {
        order_known = true;
        *action = -1;
      } else if(new_offset > cur_offset) {
        order_known = true;
        *action = 1;
      }
    }
  }
  return order_known;
}

static int AlignmentFindTag(PyMOLGlobals * G, AtomInfoType * ai, int sele,
                            int n_more_plus_one)
{
  register int result = 0;      /* default -- no tag */
  register AtomInfoType *ai0 = ai;
  while(1) {
    int tag = SelectorIsMember(G, ai0->selEntry, sele);
    if(tag && (ai0->flags & cAtomFlag_guide))   /* use guide atom if present */
      return tag;
    if(result < tag) {
      if(!result)
        result = tag;
      else if(ai0->flags & cAtomFlag_guide)     /* residue based and on guide atom */
        result = tag;
    }
    n_more_plus_one--;
    if(n_more_plus_one > 0) {
      ai0++;
      if(!AtomInfoSameResidueP(G, ai, ai0))
        break;
    } else
      break;
  }
  return result;
}

int ObjectAlignmentAsStrVLA(PyMOLGlobals * G, ObjectAlignment * I, int state, int format,
                            char **str_vla)
{
  int ok = true;
  ov_size len = 0;
  char *vla = VLAlloc(char, 1000);
  int force_update = false;
  int active_only = false;
  int max_name_len = 12;        /* default indentation */

  if(state < 0)
    state = ObjectGetCurrentState(&I->Obj, false);
  if(state < 0)
    state = SceneGetState(G);
  if((state >= 0) && (state < I->NState)) {
    ObjectAlignmentState *oas = I->State + state;
    if(oas->alignVLA) {

      if(state != I->SelectionState) {  /* get us a selection for the current state */
        I->ForceState = state;
        force_update = true;
        ObjectAlignmentUpdate(I);
      }

      switch (format) {
      case 0:                  /* aln */
        UtilConcatVLA(&vla, &len, "CLUSTAL\n\n");

        break;
      }

      {
        int align_sele = SelectorIndexByName(G, I->Obj.Name);
        if(align_sele >= 0) {
          int nRow = 0;
          ov_size nCol = 0;
          CSeqRow *row_vla = NULL, *row;
          char *cons_str = NULL;
          void *hidden = NULL;

          ObjectMolecule *obj;

          if(align_sele < 0) {
            align_sele = ExecutiveGetActiveAlignmentSele(G);
          }
          if(align_sele >= 0) {
            row_vla = VLACalloc(CSeqRow, 10);

            /* first, find out which objects are included in the
               alignment and count the name length */

            while(ExecutiveIterateObjectMolecule(G, &obj, &hidden)) {
              if((obj->Obj.Enabled || !active_only) && (obj->Obj.Name[0] != '_')) {
                int a;
                AtomInfoType *ai = obj->AtomInfo;
                for(a = 0; a < obj->NAtom; a++) {
                  if(SelectorIsMember(G, ai->selEntry, align_sele)) {
                    int name_len = strlen(obj->Obj.Name);
                    if(max_name_len < name_len)
                      max_name_len = name_len;
                    VLACheck(row_vla, CSeqRow, nRow);
                    row = row_vla + nRow;
                    row->obj = obj;
                    row->nCol = obj->NAtom;
                    nRow++;
                    break;
                  }
                  ai++;
                }
              }
            }

            /* next, figure out how many total columns exist */

            {
              int done = false;
              while(!done) {
                int a;
                int min_tag = -1;
                int untagged_col = false;
                done = true;
                for(a = 0; a < nRow; a++) {
                  row = row_vla + a;
                  while(row->cCol < row->nCol) {        /* advance to next tag in each row & find lowest */
                    AtomInfoType *ai = row->obj->AtomInfo + row->cCol;
                    done = false;
                    if(AtomInfoSameResidueP(G, row->last_ai, ai)) {
                      row->cCol++;
                    } else if(!SeekerGetAbbr(G, ai->resn, 0, 0)) {      /* not a known residue type */
                      row->cCol++;
                    } else {
                      int tag =
                        AlignmentFindTag(G, ai, align_sele, row->nCol - row->cCol);
                      if(tag) { /* we're at a tagged atom... */
                        if(min_tag > tag)
                          min_tag = tag;
                        else if(min_tag < 0)
                          min_tag = tag;
                        break;
                      } else {
                        untagged_col = true;
                        break;
                      }
                    }
                  }
                  if(untagged_col)
                    break;
                }
                if(untagged_col) {
                  nCol++;
                  /* increment all untagged atoms */
                  for(a = 0; a < nRow; a++) {
                    row = row_vla + a;
                    if(row->cCol < row->nCol) {
                      AtomInfoType *ai = row->obj->AtomInfo + row->cCol;
                      int tag =
                        AlignmentFindTag(G, ai, align_sele, row->nCol - row->cCol);
                      if(!tag) {
                        row->last_ai = ai;
                        row->cCol++;
                      }
                    }
                  }
                } else if(min_tag >= 0) {
                  /* increment all matching tagged atoms */
                  nCol++;
                  for(a = 0; a < nRow; a++) {
                    row = row_vla + a;
                    if(row->cCol < row->nCol) {
                      AtomInfoType *ai = row->obj->AtomInfo + row->cCol;
                      int tag =
                        AlignmentFindTag(G, ai, align_sele, row->nCol - row->cCol);
                      if(tag == min_tag) {      /* advance past this tag */
                        row->cCol++;
                        row->last_ai = ai;
                      }
                    }
                  }
                }
              }
            }
            /* allocate storage for the sequence alignment */

            cons_str = Calloc(char, nCol + 1);  /* conservation string */

            {
              int a;
              for(a = 0; a < nRow; a++) {
                row = row_vla + a;
                row->txt = Calloc(char, nCol + 1);
                row->len = 0;
                row->last_ai = NULL;
                row->cCol = 0;
              }
            }

            nCol = 0;

            {
              int done = false;
              while(!done) {
                int a;
                int min_tag = -1;
                int untagged_col = false;
                done = true;
                for(a = 0; a < nRow; a++) {
                  row = row_vla + a;
                  while(row->cCol < row->nCol) {        /* advance to next tag in each row & find lowest */
                    AtomInfoType *ai = row->obj->AtomInfo + row->cCol;
                    done = false;
                    if(AtomInfoSameResidueP(G, row->last_ai, ai)) {
                      row->cCol++;
                    } else if(!SeekerGetAbbr(G, ai->resn, 0, 0)) {      /* not a known residue type */
                      row->cCol++;
                    } else {
                      int tag =
                        AlignmentFindTag(G, ai, align_sele, row->nCol - row->cCol);
                      if(tag) { /* we're at a tagged atom... */
                        if(min_tag > tag)
                          min_tag = tag;
                        else if(min_tag < 0)
                          min_tag = tag;
                        break;
                      } else {
                        untagged_col = true;
                        break;
                      }
                    }
                  }
                }
                if(untagged_col) {
                  /* increment all untagged atoms */
                  for(a = 0; a < nRow; a++) {
                    row = row_vla + a;
                    if(row->cCol < row->nCol) {
                      AtomInfoType *ai = row->obj->AtomInfo + row->cCol;
                      int tag =
                        AlignmentFindTag(G, ai, align_sele, row->nCol - row->cCol);
                      if(!tag) {
                        if(!AtomInfoSameResidueP(G, row->last_ai, ai)) {
                          row->last_ai = ai;
                          row->txt[row->len] = SeekerGetAbbr(G, ai->resn, ' ', 'X');
                        } else {
                          row->txt[row->len] = '-';
                        }
                        row->len++;
                        row->cCol++;
                      } else {
                        row->txt[row->len] = '-';
                        row->len++;
                      }
                    } else {
                      row->txt[row->len] = '-';
                      row->len++;
                    }
                  }
                  cons_str[nCol] = ' ';
                  nCol++;
                } else if(min_tag >= 0) {
                  char cons_abbr = ' ';
                  int abbr_cnt = 0;
                  /* increment all matching tagged atoms */
                  for(a = 0; a < nRow; a++) {
                    row = row_vla + a;
                    if(row->cCol < row->nCol) {
                      AtomInfoType *ai = row->obj->AtomInfo + row->cCol;
                      int tag =
                        AlignmentFindTag(G, ai, align_sele, row->nCol - row->cCol);
                      if(tag == min_tag) {      /* advance past this tag */
                        char abbr;
                        if(!AtomInfoSameResidueP(G, row->last_ai, ai)) {
                          row->last_ai = ai;
                          abbr = SeekerGetAbbr(G, ai->resn, ' ', 'X');
                          if(cons_abbr == ' ')
                            cons_abbr = abbr;
                          else if(cons_abbr != abbr)
                            cons_abbr = 0;
                          abbr_cnt++;
                        } else {
                          abbr = '-';
                          cons_abbr = 0;
                        }
                        row->txt[row->len] = abbr;
                        row->len++;
                        row->cCol++;
                      } else {
                        cons_abbr = 0;
                        row->txt[row->len] = '-';
                        row->len++;
                      }
                    } else {
                      cons_abbr = 0;
                      row->txt[row->len] = '-';
                      row->len++;
                    }
                  }
                  if(abbr_cnt > 1) {
                    if(cons_abbr)
                      cons_str[nCol] = '*';     /* aligned and identical */
                    else
                      cons_str[nCol] = '.';     /* aligned but not identical */
                  } else
                    cons_str[nCol] = ' ';
                  nCol++;
                }
              }
            }

            {
              int block_width = 76 - (max_name_len + 1);
              int done = false;
              ov_size seq_len = 0;
              int a;
              while(!done) {
                done = true;
                for(a = 0; a < nRow; a++) {
                  row = row_vla + a;
                  UtilNPadVLA(&vla, &len, row->obj->Obj.Name, max_name_len + 1);
                  if(seq_len < row->len) {
                    UtilNPadVLA(&vla, &len, row->txt + seq_len, block_width);
                  }
                  UtilConcatVLA(&vla, &len, "\n");
                }
                if(seq_len < nCol) {
                  UtilNPadVLA(&vla, &len, "", max_name_len + 1);
                  UtilNPadVLA(&vla, &len, cons_str + seq_len, block_width);
                  UtilConcatVLA(&vla, &len, "\n");
                }
                seq_len += block_width;
                for(a = 0; a < nRow; a++) {
                  row = row_vla + a;
                  if(seq_len < row->len) {
                    done = false;
                    break;
                  }
                }
                UtilConcatVLA(&vla, &len, "\n");
              }
            }
          }

          /* free up resources */
          if(row_vla) {
            int a;
            for(a = 0; a < nRow; a++) {
              row = row_vla + a;
              FreeP(row->txt);
            }
          }
          FreeP(cons_str);
          VLAFreeP(row_vla);
        }
      }
    }
  }

  if(force_update) {
    ObjectAlignmentUpdate(I);
  }

  VLASize(vla, char, len + 1);
  vla[len] = 0;
  *str_vla = vla;
  return ok;
}

static int *AlignmentMerge(PyMOLGlobals * G, int *curVLA, int *newVLA,
                           ObjectMolecule * guide, ObjectMolecule * flush)
{
  /* curVLA and newVLA must be properly sized and zero terminated... */
  int *result = NULL;
  int n_result = 0;

  {
    ExecutiveObjectOffset *eoo = NULL;
    OVOneToOne *id2eoo = NULL;

    if(ExecutiveGetUniqueIDObjectOffsetVLADict(G, &eoo, &id2eoo)) {

      int n_cur = VLAGetSize(curVLA);
      int n_new = VLAGetSize(newVLA);

      /* now we can take unique IDs to specific atoms */

      /* first, go through and eliminate old matching atoms between guide and flush (if any) */
      {
        int cur_start = 0;
        while(cur_start < n_cur) {

          while((cur_start < n_cur) && !curVLA[cur_start]) {
            cur_start++;
          }

          {
            int other_seen = false;
            int guide_seen = false;
            int flush_seen = false;
            ObjectMolecule *obj;

            {
              int cur = cur_start;
              int id;
              while((id = curVLA[cur])) {
                OVreturn_word offset;
                if(OVreturn_IS_OK(offset = OVOneToOne_GetForward(id2eoo, id))) {
                  obj = eoo[offset.word].obj;
                  if(obj == guide) {
                    guide_seen = true;
                  } else if(obj == flush) {
                    flush_seen = true;
                  } else {
                    other_seen = true;
                  }
                }
                cur++;
              }
            }

            if(flush_seen) {    /* eliminate flush atoms */
              int cur = cur_start;
              int id;
              while((id = curVLA[cur])) {
                OVreturn_word offset;
                if(OVreturn_IS_OK(offset = OVOneToOne_GetForward(id2eoo, id))) {
                  obj = eoo[offset.word].obj;
                  if(obj == flush) {
                    int tmp = cur;
                    while(curVLA[tmp]) {
                      curVLA[tmp] = curVLA[tmp + 1];
                      tmp++;
                    }
                  }
                }
                cur++;
              }
            }

            if(guide_seen && !other_seen) {     /* eliminate guide atoms */
              int cur = cur_start;
              int id;
              while((id = curVLA[cur])) {
                OVreturn_word offset;
                if(OVreturn_IS_OK(offset = OVOneToOne_GetForward(id2eoo, id))) {
                  obj = eoo[offset.word].obj;
                  if(obj == guide) {
                    int tmp = cur;
                    while(curVLA[tmp]) {
                      curVLA[tmp] = curVLA[tmp + 1];
                      tmp++;
                    }
                  }
                }
                cur++;
              }
            }

            while(curVLA[cur_start])
              cur_start++;
            while((cur_start < n_cur) && !curVLA[cur_start]) {
              cur_start++;
            }
          }
        }
      }

      /* now combine the alignments */

      {
        OVOneToAny *used = OVOneToAny_New(G->Context->heap);
        OVOneToAny *active = OVOneToAny_New(G->Context->heap);
        int cur_start = 0;
        int new_start = 0;

        result = VLAlloc(int, ((n_cur < n_new) ? n_new : n_cur));

        while((cur_start < n_cur) || (new_start < n_new)) {

          int action;           /* -1 = insert new, 0 = merge, 1 = insert cur */

          /* make sure both lists are queued up on the next identifier */

          while((cur_start < n_cur) && !curVLA[cur_start])
            cur_start++;
          while((new_start < n_new) && !newVLA[new_start])
            new_start++;

          if(newVLA[new_start]) {       /* default is to insert new first... */
            action = -1;
          } else {
            action = 1;
          }

          if((cur_start < n_cur) && (new_start < n_new) &&
             curVLA[cur_start] && newVLA[new_start]) {
            /* both lists active */

            register int c, id;
            int overlapping = false;

            OVOneToAny_Reset(active);
            c = cur_start;
            while((id = curVLA[c++])) { /* record active atoms */
              OVOneToAny_SetKey(active, id, 1);
            }

            c = new_start;
            while((id = newVLA[c++])) { /* see if there are any matches */
              if(OVreturn_IS_OK(OVOneToAny_GetKey(active, id))) {
                overlapping = true;
                break;
              }
            }

            if(overlapping) {
              /* overlapping, so merge */
              action = 0;

            } else {
              /* non-overlapping, so we need to figure out which goes first... */
              if(!GroupOrderKnown(eoo, id2eoo, curVLA, newVLA,
                                  cur_start, new_start, guide, &action)) {
                register int c, id;
                OVreturn_word offset;
                ObjectMolecule *obj, *last_obj = NULL;
                c = cur_start;
                while((id = curVLA[c++])) {

                  if(OVreturn_IS_OK(offset = OVOneToOne_GetForward(id2eoo, id))) {
                    obj = eoo[offset.word].obj;
                    if(obj != last_obj) {
                      if(GroupOrderKnown(eoo, id2eoo, curVLA, newVLA,
                                         cur_start, new_start, obj, &action))
                        break;
                      else
                        last_obj = obj;
                    }
                  }
                }

                /* if order isn't set by now, then it doesn't matter...
                   so group new will go in first */
              }
            }
          }

          /* check assumptions */

          if((action < 1) && !(new_start < n_new))
            action = 1;
          else if((action > (-1)) && !(cur_start < n_cur))
            action = -1;

          /* take action */

          {
            register int id;

            switch (action) {
            case -1:           /* insert new */
              if(new_start < n_new) {
                while((id = newVLA[new_start])) {
                  if(OVOneToAny_GetKey(used, id).status == OVstatus_NOT_FOUND) {
                    if(OVreturn_IS_OK(OVOneToAny_SetKey(used, id, 1))) {
                      VLACheck(result, int, n_result);
                      result[n_result] = id;
                      n_result++;
                    }
                  }
                  new_start++;
                }
                while((new_start < n_new) && (!newVLA[new_start]))
                  new_start++;
              }
              VLACheck(result, int, n_result);
              result[n_result] = 0;
              n_result++;
              break;
            case 0:            /* merge, with cur going first */
              if(new_start < n_new) {
                while((id = newVLA[new_start])) {
                  if(OVOneToAny_GetKey(used, id).status == OVstatus_NOT_FOUND) {
                    if(OVreturn_IS_OK(OVOneToAny_SetKey(used, id, 1))) {
                      VLACheck(result, int, n_result);
                      result[n_result] = id;
                      n_result++;
                    }
                  }
                  new_start++;
                }
                while((new_start < n_new) && (!newVLA[new_start]))
                  new_start++;
              }
              if(cur_start < n_cur) {
                while((id = curVLA[cur_start])) {
                  if(OVOneToAny_GetKey(used, id).status == OVstatus_NOT_FOUND) {
                    if(OVreturn_IS_OK(OVOneToAny_SetKey(used, id, 1))) {
                      VLACheck(result, int, n_result);
                      result[n_result] = id;
                      n_result++;
                    }
                  }
                  cur_start++;
                }
                while((cur_start < n_cur) && (!curVLA[cur_start]))
                  cur_start++;
              }
              VLACheck(result, int, n_result);
              result[n_result] = 0;
              n_result++;
              break;
            case 1:            /* insert cur */
              if(cur_start < n_cur) {
                while((id = curVLA[cur_start])) {
                  if(OVOneToAny_GetKey(used, id).status == OVstatus_NOT_FOUND) {
                    if(OVreturn_IS_OK(OVOneToAny_SetKey(used, id, 1))) {
                      VLACheck(result, int, n_result);
                      result[n_result] = id;
                      n_result++;
                    }
                  }
                  cur_start++;
                }
                while((cur_start < n_cur) && (!curVLA[cur_start]))
                  cur_start++;
                VLACheck(result, int, n_result);
                result[n_result] = 0;
                n_result++;
              }
              break;
            }
          }
        }
        OVOneToAny_DEL_AUTO_NULL(active);
        OVOneToAny_DEL_AUTO_NULL(used);
      }
    }
    OVOneToOne_DEL_AUTO_NULL(id2eoo);
    VLAFreeP(eoo);
  }
  if(result && n_result && (!result[n_result - 1])) {
    VLACheck(result, int, n_result);
    result[n_result] = 0;
    n_result++;
  }
  VLASize(result, int, n_result);
  return result;
}

#ifndef _PYMOL_NOPY
static PyObject *ObjectAlignmentStateAsPyList(ObjectAlignmentState * I)
{
  PyObject *result = NULL;

  result = PyList_New(2);
  if(I->alignVLA) {
    PyList_SetItem(result, 0, PConvIntVLAToPyList(I->alignVLA));
  } else {
    PyList_SetItem(result, 0, PConvAutoNone(NULL));
  }
  PyList_SetItem(result, 1, PyString_FromString(I->guide));
  return (PConvAutoNone(result));
}

static PyObject *ObjectAlignmentAllStatesAsPyList(ObjectAlignment * I)
{

  PyObject *result = NULL;
  int a;
  result = PyList_New(I->NState);
  for(a = 0; a < I->NState; a++) {
    PyList_SetItem(result, a, ObjectAlignmentStateAsPyList(I->State + a));
  }
  return (PConvAutoNone(result));

}

static int ObjectAlignmentStateFromPyList(PyMOLGlobals * G, ObjectAlignmentState * I,
                                          PyObject * list, int version)
{
  int ok = true;
  int ll = 0;
  if(ok)
    ok = (list != NULL);
  if(ok)
    ok = PyList_Check(list);
  if(ok)
    ll = PyList_Size(list);
  /* TO SUPPORT BACKWARDS COMPATIBILITY...
     Always check ll when adding new PyList_GetItem's */
  if(ok && (ll > 1)) {
    PConvPyListToIntVLA(PyList_GetItem(list, 0), &I->alignVLA);
    strcpy(I->guide, PyString_AsString(PyList_GetItem(list, 1)));
  }
  return (ok);
}

static int ObjectAlignmentAllStatesFromPyList(ObjectAlignment * I, PyObject * list,
                                              int version)
{
  int ok = true;
  int a;
  VLACheck(I->State, ObjectAlignmentState, I->NState);
  if(ok)
    ok = PyList_Check(list);
  if(ok) {
    for(a = 0; a < I->NState; a++) {
      ok =
        ObjectAlignmentStateFromPyList(I->Obj.G, I->State + a, PyList_GetItem(list, a),
                                       version);
      if(!ok)
        break;
    }
  }
  return (ok);
}
#endif

int ObjectAlignmentNewFromPyList(PyMOLGlobals * G, PyObject * list,
                                 ObjectAlignment ** result, int version)
{
#ifdef _PYMOL_NOPY
  return 0;
#else

  int ok = true;
  ObjectAlignment *I = NULL;
  (*result) = NULL;
  if(ok)
    ok = (list != Py_None);
  if(ok)
    ok = PyList_Check(list);

  I = ObjectAlignmentNew(G);
  if(ok)
    ok = (I != NULL);

  if(ok)
    ok = ObjectFromPyList(G, PyList_GetItem(list, 0), &I->Obj);
  if(ok)
    ok = PConvPyIntToInt(PyList_GetItem(list, 1), &I->NState);
  if(ok)
    ok = ObjectAlignmentAllStatesFromPyList(I, PyList_GetItem(list, 2), version);
  if(ok) {
    (*result) = I;
    ObjectAlignmentRecomputeExtent(I);
  } else {
    /* cleanup? */
  }
  return (ok);
#endif
}

PyObject *ObjectAlignmentAsPyList(ObjectAlignment * I)
{
#ifdef _PYMOL_NOPY
  return NULL;
#else

  PyObject *result = NULL;

  result = PyList_New(3);
  PyList_SetItem(result, 0, ObjectAsPyList(&I->Obj));
  PyList_SetItem(result, 1, PyInt_FromLong(I->NState));
  PyList_SetItem(result, 2, ObjectAlignmentAllStatesAsPyList(I));

  return (PConvAutoNone(result));
#endif
}


/*========================================================================*/

static void ObjectAlignmentFree(ObjectAlignment * I)
{
  int a;
  for(a = 0; a < I->NState; a++) {
    if(I->State[a].std)
      CGOFree(I->State[a].std);
    if(I->State[a].ray)
      CGOFree(I->State[a].ray);
    VLAFreeP(I->State[a].alignVLA);
    OVOneToAny_DEL_AUTO_NULL(I->State[a].id2tag);
  }
  VLAFreeP(I->State);
  ObjectPurge(&I->Obj);
  OOFreeP(I);
}


/*========================================================================*/

void ObjectAlignmentRecomputeExtent(ObjectAlignment * I)
{
  float mx[3], mn[3];
  int extent_flag = false;
  int a;
  for(a = 0; a < I->NState; a++)
    if(I->State[a].std) {
      if(CGOGetExtent(I->State[a].std, mn, mx)) {
        if(!extent_flag) {
          extent_flag = true;
          copy3f(mx, I->Obj.ExtentMax);
          copy3f(mn, I->Obj.ExtentMin);
        } else {
          max3f(mx, I->Obj.ExtentMax, I->Obj.ExtentMax);
          min3f(mn, I->Obj.ExtentMin, I->Obj.ExtentMin);
        }
      }
    }
  I->Obj.ExtentFlag = extent_flag;
}


/*========================================================================*/
void ObjectAlignmentUpdate(ObjectAlignment * I)
{
  register PyMOLGlobals *G = I->Obj.G;
  int update_needed = false;
  {
    int a;

    for(a = 0; a < I->NState; a++) {
      ObjectAlignmentState *oas = I->State + a;
      if(!oas->valid)
        update_needed = true;
    }
  }

  if(update_needed) {

    ExecutiveObjectOffset *eoo = NULL;
    OVOneToOne *id2eoo = NULL;

    if(ExecutiveGetUniqueIDObjectOffsetVLADict(G, &eoo, &id2eoo)) {

      int a;
      for(a = 0; a < I->NState; a++) {
        ObjectAlignmentState *oas = I->State + a;
        if(!oas->valid) {
          ObjectMolecule *guide_obj = NULL;
          if(oas->guide[0]) {
            guide_obj = ExecutiveFindObjectMoleculeByName(G, oas->guide);
          }
          if(I->SelectionState == a)
            I->SelectionState = -1;

          if(oas->std) {
            CGOFree(oas->std);
            oas->std = NULL;
          }
          if(oas->ray) {
            CGOFree(oas->ray);
            oas->ray = NULL;
          }
          if(oas->id2tag) {
            OVOneToAny_Reset(oas->id2tag);
          } else {
            oas->id2tag = OVOneToAny_New(G->Context->heap);
          }

          {
            CGO *cgo = CGONew(G);

            if(oas->alignVLA) {
              int id, b = 0, c;
              int *vla = oas->alignVLA;
              int n_id = VLAGetSize(vla);
              float mean[3], vert[3], gvert[3];
              int n_coord = 0;
              int tag = SELECTOR_BASE_TAG + 1;
              OVOneToAny *id2tag = oas->id2tag;
              OVreturn_word offset;

              while(b < n_id) {

                int gvert_valid;
                while((b < n_id) && (!vla[b]))
                  b++;

                if(!(b < n_id))
                  break;

                c = b;
                n_coord = 0;
                gvert_valid = false;
                zero3f(mean);
                while((id = vla[c++])) {
                  if(OVreturn_IS_OK(offset = OVOneToOne_GetForward(id2eoo, id))) {
                    if(ObjectMoleculeGetAtomVertex(eoo[offset.word].obj, a,
                                                   eoo[offset.word].offset, vert)) {
                      n_coord++;
                      add3f(vert, mean, mean);
                      if(eoo[offset.word].obj == guide_obj) {
                        copy3f(vert, gvert);
                        gvert_valid = true;
                      }
                    }
                  }
                }

                if(n_coord > 2) {       /* >2 points, then draw to mean or guide vertex */
                  float scale = 1.0F / n_coord;

                  scale3f(mean, scale, mean);

                  CGOBegin(cgo, GL_LINES);

                  c = b;
                  while((id = vla[c++])) {
                    if(OVreturn_IS_OK(offset = OVOneToOne_GetForward(id2eoo, id))) {
                      if(ObjectMoleculeGetAtomVertex(eoo[offset.word].obj, a,
                                                     eoo[offset.word].offset, vert)) {
                        if(gvert_valid) {
                          if(eoo[offset.word].obj != guide_obj) {
                            CGOVertexv(cgo, gvert);
                            CGOVertexv(cgo, vert);
                          }
                        } else {
                          CGOVertexv(cgo, mean);
                          CGOVertexv(cgo, vert);
                        }
                      }
                    }
                  }
                  CGOEnd(cgo);

                } else if(n_coord) {    /* if 2 points, then simply draw a line */
                  float first[3];
                  int first_flag = true;
                  CGOBegin(cgo, GL_LINES);

                  c = b;

                  while((id = vla[c++])) {
                    if(OVreturn_IS_OK(offset = OVOneToOne_GetForward(id2eoo, id))) {
                      if(ObjectMoleculeGetAtomVertex(eoo[offset.word].obj, a,
                                                     eoo[offset.word].offset, vert)) {
                        if(first_flag) {
                          copy3f(vert, first);
                          first_flag = false;
                        } else {
                          CGOVertexv(cgo, first);
                          CGOVertexv(cgo, vert);
                        }
                      }
                    }
                  }
                  CGOEnd(cgo);
                }

                /* update the it2tag dictionary */

                tag++;

                while((b < n_id) && vla[b]) {
                  OVOneToAny_SetKey(id2tag, vla[b], tag);
                  b++;
                }
              }
            }

            CGOStop(cgo);

            /* simplify if necessary */

            {
              int est = CGOCheckComplex(cgo);
              if(est) {
                oas->ray = cgo;
                oas->std = CGOSimplify(cgo, est);
              } else
                oas->std = cgo;
            }
          }
          oas->valid = true;
        }
      }
    }
    OVOneToOne_DEL_AUTO_NULL(id2eoo);
    VLAFreeP(eoo);
  }
  if(I->SelectionState < 0) {
    int state = -1;
    if(I->ForceState >= 0) {
      state = I->ForceState;
      I->ForceState = 0;
    }
    if(state < 0)
      state = SettingGet_i(I->Obj.G, NULL, I->Obj.Setting, cSetting_state) - 1;
    if(state < 0)
      state = SceneGetState(G);
    if(state > I->NState)
      state = I->NState - 1;
    if(state < 0)
      state = 0;
    if(state < I->NState) {
      ObjectAlignmentState *oas = I->State + state;
      if(oas->id2tag) {
        SelectorDelete(G, I->Obj.Name);
        SelectorCreateFromTagDict(G, I->Obj.Name, oas->id2tag, false);
        I->SelectionState = state;
      }
    }
  }
  SceneInvalidate(I->Obj.G);
}


/*========================================================================*/

static int ObjectAlignmentGetNState(ObjectAlignment * I)
{
  return (I->NState);
}


/*========================================================================*/

static void ObjectAlignmentRender(ObjectAlignment * I, RenderInfo * info)
{
  register PyMOLGlobals *G = I->Obj.G;
  int state = info->state;
  CRay *ray = info->ray;
  Picking **pick = info->pick;
  int pass = info->pass;
  ObjectAlignmentState *sobj = NULL;
  int a;
  float *color;

  ObjectPrepareContext(&I->Obj, ray);

  color = ColorGet(G, I->Obj.Color);

  if(!pass) {
    if(I->Obj.RepVis[cRepCGO]) {

      if(state < I->NState) {
        sobj = I->State + state;
      }
      if(state < 0) {
        if(I->State) {
          for(a = 0; a < I->NState; a++) {
            sobj = I->State + a;
            if(ray) {
              if(sobj->ray)
                CGORenderRay(sobj->ray, ray, color, I->Obj.Setting, NULL);
              else
                CGORenderRay(sobj->std, ray, color, I->Obj.Setting, NULL);
            } else if(G->HaveGUI && G->ValidContext) {
              if(!info->line_lighting)
                glDisable(GL_LIGHTING);
              SceneResetNormal(G, true);
              if(pick) {
              } else {
                if(sobj->std)
                  CGORenderGL(sobj->std, color, I->Obj.Setting, NULL, info);
              }
              glEnable(GL_LIGHTING);
            }
          }
        }
      } else {
        if(!sobj) {
          if(I->NState && SettingGet(G, cSetting_static_singletons))
            sobj = I->State;
        }
        if(ray) {
          if(sobj) {
            if(sobj->ray)
              CGORenderRay(sobj->ray, ray, color, I->Obj.Setting, NULL);
            else
              CGORenderRay(sobj->std, ray, color, I->Obj.Setting, NULL);
          }
        } else if(G->HaveGUI && G->ValidContext) {
          if(pick) {
          } else {
            if(!info->line_lighting)
              glDisable(GL_LIGHTING);
            SceneResetNormal(G, true);
            if(sobj) {
              if(sobj->std)
                CGORenderGL(sobj->std, color, I->Obj.Setting, NULL, info);
            }
            glEnable(GL_LIGHTING);
          }
        }
      }
    }
  }
}

static void ObjectAlignmentInvalidate(ObjectAlignment * I, int rep, int level, int state)
{
  if((rep == cRepAll) || (rep == cRepCGO)) {
    if(state >= 0) {
      if(state < I->NState)
        I->State[state].valid = false;
    } else {
      int a;
      for(a = 0; a < I->NState; a++) {
        I->State[a].valid = false;
      }
    }
  }
}


/*========================================================================*/
static ObjectAlignment *ObjectAlignmentNew(PyMOLGlobals * G)
{
  OOAlloc(G, ObjectAlignment);

  ObjectInit(G, (CObject *) I);

  I->State = VLAMalloc(10, sizeof(ObjectAlignmentState), 5, true);      /* auto-zero */
  I->NState = 0;
  I->SelectionState = -1;

  I->Obj.type = cObjectAlignment;
  I->Obj.fFree = (void (*)(CObject *)) ObjectAlignmentFree;
  I->Obj.fUpdate = (void (*)(CObject *)) ObjectAlignmentUpdate;
  I->Obj.fRender = (void (*)(CObject *, RenderInfo *)) ObjectAlignmentRender;
  I->Obj.fGetNFrame = (int (*)(CObject *)) ObjectAlignmentGetNState;
  I->Obj.fInvalidate = (void (*)(CObject *, int rep, int level, int state))
    ObjectAlignmentInvalidate;

  return (I);
}


/*========================================================================*/
ObjectAlignment *ObjectAlignmentDefine(PyMOLGlobals * G,
                                       ObjectAlignment * obj,
                                       int *align_vla,
                                       int state,
                                       int merge,
                                       ObjectMolecule * guide, ObjectMolecule * flush)
{
  ObjectAlignment *I = NULL;

  if(obj) {
    if(obj->Obj.type != cObjectAlignment)       /* TODO: handle this */
      obj = NULL;
  }
  if(!obj) {
    I = ObjectAlignmentNew(G);
  } else {
    I = obj;
  }
  if(state < 0)
    state = I->NState;

  if(I->NState <= state) {
    VLACheck(I->State, ObjectAlignmentState, state);
    I->NState = state + 1;
  }

  {
    ObjectAlignmentState *oas = I->State + state;
    oas->valid = false;
    if(guide) {
      strcpy(oas->guide, guide->Obj.Name);
    }
    if(align_vla) {
      if(merge && oas->alignVLA) {
        int *new_vla = AlignmentMerge(G, oas->alignVLA, align_vla, guide, flush);
        if(new_vla) {
          VLAFreeP(oas->alignVLA);
          oas->alignVLA = new_vla;
        }
      } else {
        int size = VLAGetSize(align_vla);
        if(oas->alignVLA)
          VLAFreeP(oas->alignVLA);
        oas->alignVLA = VLAlloc(int, size);
        UtilCopyMem(oas->alignVLA, align_vla, sizeof(int) * size);
        VLASize(oas->alignVLA, int, size);
      }

    } else {
      VLAFreeP(oas->alignVLA);
    }
  }
#if 0

  if(PyList_Check(pycgo)) {
    if(PyList_Size(pycgo)) {
      if(PyFloat_Check(PyList_GetItem(pycgo, 0))) {
        cgo = ObjectAlignmentPyListFloatToCGO(G, pycgo);
        if(cgo) {
          est = CGOCheckForText(cgo);
          if(est) {
            CGOPreloadFonts(cgo);
            font_cgo = CGODrawText(cgo, est, NULL);
            CGOFree(cgo);
            cgo = font_cgo;
          }
          est = CGOCheckComplex(cgo);
          if(est) {
            I->State[state].ray = cgo;
            I->State[state].std = CGOSimplify(cgo, est);
          } else
            I->State[state].std = cgo;

        } else {
          ErrMessage(G, "ObjectAlignment", "could not parse CGO List.");
        }
      }
    }
  }
#endif
  if(I) {
    ObjectAlignmentRecomputeExtent(I);
  }
  SceneChanged(G);
  SceneCountFrames(G);
  return (I);
}

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