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PlugIOManager.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_std.h"
#include "MemoryDebug.h"
#include "PlugIOManager.h"
#include "Selector.h"
#include "CoordSet.h"
#include "Feedback.h"
#include "Scene.h"
#include "Executive.h"

#ifndef _PYMOL_VMD_PLUGINS
int PlugIOManagerInit(PyMOLGlobals * G)
{
  return 1;
}

int PlugIOManagerFree(PyMOLGlobals * G)
{
  return 1;
}

int PlugIOManagerRegister(PyMOLGlobals * G, void *ptr);
int PlugIOManagerRegister(PyMOLGlobals * G, void *ptr)
{
  return 1;
}

int PlugIOManagerLoadTraj(PyMOLGlobals * G, ObjectMolecule * obj,
                          char *fname, int frame,
                          int interval, int average, int start,
                          int stop, int max, char *sele, int image,
                          float *shift, int quiet, char *plugin_type)
{

  PRINTFB(G, FB_Errors, FB_ObjectMolecule)
    " ObjectMolecule-Error: sorry, VMD Molfile Plugins not compiled into this build.\n"
    ENDFB(G);
  return 0;
}

ObjectMap *PlugIOManagerLoadVol(PyMOLGlobals * G, ObjectMap * obj,
                                char *fname, int state, int quiet, char *plugin_type)
{
  PRINTFB(G, FB_Errors, FB_ObjectMolecule)
    " ObjectMap-Error: sorry, VMD Molfile Plugins not compiled into this build.\n"
    ENDFB(G);
  return NULL;
}

#else

#include "molfile_plugin.h"

struct _CPlugIOManager {
  int NPlugin;
  molfile_plugin_t **PluginVLA;
};

int PlugIOManagerInitAll(PyMOLGlobals * G);     /* defined externally */

int PlugIOManagerInit(PyMOLGlobals * G)
{
  register CPlugIOManager *I = NULL;
  if((I = (G->PlugIOManager = Calloc(CPlugIOManager, 1)))) {
    I->NPlugin = 0;
    I->PluginVLA = VLAlloc(molfile_plugin_t *, 10);
    return PlugIOManagerInitAll(G);
  } else
    return 0;
}

int PlugIOManagerFreeAll(void); /* defined externally */

int PlugIOManagerFree(PyMOLGlobals * G)
{
  CPlugIOManager *I = G->PlugIOManager;
  PlugIOManagerFreeAll();
  VLAFreeP(I->PluginVLA);
  FreeP(G->PlugIOManager);
  return 1;
}

int PlugIOManagerRegister(PyMOLGlobals * G, vmdplugin_t * header);

int PlugIOManagerRegister(PyMOLGlobals * G, vmdplugin_t * header)
{
  if(G && G->PlugIOManager) {
    if(!strcmp(header->type, MOLFILE_PLUGIN_TYPE)) {
      CPlugIOManager *I = G->PlugIOManager;
      VLACheck(I->PluginVLA, molfile_plugin_t *, I->NPlugin);
      I->PluginVLA[I->NPlugin] = (molfile_plugin_t *) header;
      I->NPlugin++;
      /*           printf("register %p %s\n",header,header->name); */
    }
    return VMDPLUGIN_SUCCESS;
  } else
    return VMDPLUGIN_ERROR;
}

int PlugIOManagerLoadTraj(PyMOLGlobals * G, ObjectMolecule * obj,
                          char *fname, int frame,
                          int interval, int average, int start,
                          int stop, int max, char *sele, int image,
                          float *shift, int quiet, char *plugin_type)
{

  if(G && G->PlugIOManager && obj) {
    CPlugIOManager *I = G->PlugIOManager;
    molfile_plugin_t *plugin = NULL;
    /*    int sele0 = SelectorIndexByName(G,sele); */

    {
      /* does this reader exist? */
      int a;
      for(a = 0; a < I->NPlugin; a++) {
        if(!strcmp(plugin_type, I->PluginVLA[a]->name)) {
          plugin = I->PluginVLA[a];
          break;
        }
      }
    }
    if(!plugin) {
      PRINTFB(G, FB_Errors, FB_ObjectMolecule)
        " ObjectMolecule: unable to locate plugin '%s'\n", plugin_type ENDFB(G);
    } else {
      int natoms;
      molfile_timestep_t timestep;
      void *file_handle;
      int zoom_flag = false;
      CoordSet *cs_tmpl = obj->CSet[0];

      timestep.coords = NULL;
      timestep.velocities = NULL;

      file_handle = plugin->open_file_read(fname, plugin_type, &natoms);

      if(!file_handle) {
        PRINTFB(G, FB_Errors, FB_ObjectMolecule)
          " ObjectMolecule: plugin '%s' cannot open '%s'.\n", plugin_type, fname ENDFB(G);
      } else if (natoms!=obj->NAtom) {
      PRINTFB(G, FB_Errors, FB_ObjectMolecule)
          " ObjectMolecule: plugin '%s' cannot open file because the number of atoms in the object (%d) did not equal the number of atoms in the '%s' (%d) file.\n", plugin_type, obj->NAtom, plugin_type, natoms, fname ENDFB(G);
      } else if(cs_tmpl) {
      /* by this point, we have opened the DCD file, and we have a valid topology file (obj->CSet[0] exists) */
        CoordSet *cs = CoordSetCopy(cs_tmpl);
        /*        printf("%p\n",file_handle); */
        timestep.coords = (float *) cs->Coord;
        {
          int cnt = 0;
          int icnt = interval;
          int n_avg = 0;
          int ncnt = 0;

        /* read_next_timestep fills in &timestep for each iteration; we need
         * to copy that out to a new CoordSet, each time. */
          while(!plugin->read_next_timestep(file_handle, natoms, &timestep)) {
            cnt++;
          /* start at the 'start'-th frame; skip 'start' frames,
           * and skip every interval/icnt frames */
            if(cnt >= start) {
              icnt--;
              if(icnt > 0) {
                PRINTFB(G, FB_Details, FB_ObjectMolecule)
                  " ObjectMolecule: skipping set %d...\n", cnt ENDFB(G);
              } else {
                icnt = interval;
                n_avg++;
              }
              if(icnt == interval) {
                if(n_avg < average) {
                  PRINTFB(G, FB_Details, FB_ObjectMolecule)
                    " ObjectMolecule: averaging set %d...\n", cnt ENDFB(G);
                } else {
                  /* compute average */
                  if(n_avg > 1) {
                    float *fp;
                    int i;
                    fp = cs->Coord;
                    for(i = 0; i < cs->NIndex; i++) {
                      *(fp++) /= n_avg;
                      *(fp++) /= n_avg;
                      *(fp++) /= n_avg;
                    }
                  }
                  /* add new coord set */
                  if(cs->fInvalidateRep) cs->fInvalidateRep(cs, cRepAll, cRepInvRep);
                  if(frame < 0) frame = obj->NCSet;
                  if(!obj->NCSet) zoom_flag = true;

              /* make sure we have room for 'frame' CoordSet*'s in obj->CSet */
                  VLACheck(obj->CSet, CoordSet, frame); /* was CoordSet* */
              /* bump the object's state count */
                  if(obj->NCSet <= frame) obj->NCSet = frame + 1;
              /* if there's data in this state's coordset, emtpy it */
                  if(obj->CSet[frame]) obj->CSet[frame]->fFree(obj->CSet[frame]);
              /* set this state's coordset to cs */
                  obj->CSet[frame] = cs;
                  ncnt++;
                  if(average < 2) {
                    PRINTFB(G, FB_Details, FB_ObjectMolecule)
                      " ObjectMolecule: read set %d into state %d...\n", cnt, frame + 1
                      ENDFB(G);
                  } else {
                    PRINTFB(G, FB_Details, FB_ObjectMolecule)
                      " ObjectMolecule: averaging set %d...\n", cnt ENDFB(G);
                    PRINTFB(G, FB_Details, FB_ObjectMolecule)
                      " ObjectMolecule: average loaded into state %d...\n", frame + 1
                      ENDFB(G);
                  }
                  if((stop > 0) && (cnt >= stop)) break;
                  if((max > 0) && (ncnt >= max))  break;
                  frame++;
              /* make a new cs */
                  cs = CoordSetCopy(cs);        /* otherwise, we need a place to put the next set */
                  timestep.coords = (float *) cs->Coord;
                  n_avg = 0;
                }
              }
            } else {
              PRINTFB(G, FB_Details, FB_ObjectMolecule)
                " ObjectMolecule: skipping set %d...\n", cnt ENDFB(G);
            }
          } /* end while */
        }
        plugin->close_file_read(file_handle);
        if(cs) cs->fFree(cs);
        SceneChanged(G);
        SceneCountFrames(G);
        if(zoom_flag)
          if(SettingGet(G, cSetting_auto_zoom)) {
            ExecutiveWindowZoom(G, obj->Obj.Name, 0.0, -1, 0, 0, quiet);        /* auto zoom (all states) */
          }
      }
    }
  }
  return 0;
}

ObjectMap *PlugIOManagerLoadVol(PyMOLGlobals * G, ObjectMap * obj,
                                char *fname, int state, int quiet, char *plugin_type)
{
  int ok = true;
  printf("[%s %s]\n", fname, plugin_type);

  if(G && G->PlugIOManager) {
    CPlugIOManager *I = G->PlugIOManager;
    molfile_plugin_t *plugin = NULL;
    int natoms;
    void *file_handle = NULL;

    {
      /* does this reader exist? */
      int a;
      for(a = 0; a < I->NPlugin; a++) {
        if(!strcmp(plugin_type, I->PluginVLA[a]->name)) {
          plugin = I->PluginVLA[a];
          break;
        }
      }
      if(!plugin) {
        PRINTFB(G, FB_Errors, FB_ObjectMolecule)
          " ObjectMolecule: unable to locate plugin '%s'\n", plugin_type ENDFB(G);
        ok = false;
      }
    }

    if(ok) {
      file_handle = plugin->open_file_read(fname, plugin_type, &natoms);
      if(!file_handle) {
        PRINTFB(G, FB_Errors, FB_ObjectMolecule)
          " ObjectMolecule: plugin '%s' cannot open '%s'.\n", plugin_type, fname ENDFB(G);
        ok = false;
      }
    }

    if(ok) {
      molfile_volumetric_t *metadata;
      int setsinfile = 0;
      plugin->read_volumetric_metadata(file_handle, &setsinfile, &metadata);

      /* for now, just read in all sets of data in the file */

      {
        int i;
        for(i = 0; i < setsinfile; i++) {

          const molfile_volumetric_t *v = metadata + i;

          float *datablock = NULL, *colorblock = NULL;
          size_t size = v->xsize * v->ysize * v->zsize;

          datablock = Alloc(float, size);
          if(v->has_color) {
            colorblock = Alloc(float, size);
          }

          if(plugin->read_volumetric_data(file_handle, i, datablock, colorblock)) {
            PRINTFB(G, FB_Errors, FB_ObjectMolecule)
              " ObjectMap: plugin '%s' cannot open '%s'.\n", plugin_type, fname ENDFB(G);
            ok = false;
          } else {
            /* check map type */

            if((fabs(v->xaxis[1]) > R_SMALL8) ||
               (fabs(v->xaxis[2]) > R_SMALL8) ||
               (fabs(v->yaxis[0]) > R_SMALL4) ||
               (fabs(v->yaxis[2]) > R_SMALL4) ||
               (fabs(v->zaxis[0]) > R_SMALL4) || (fabs(v->zaxis[1]) > R_SMALL4)) {

              /*              dump3f(v->xaxis,"x");
                 dump3f(v->yaxis,"y");
                 dump3f(v->zaxis,"z");
               */

              PRINTFB(G, FB_Errors, FB_ObjectMolecule)
                " ObjectMap-Error: PyMOL only handles XYZ-axes-aligned CUBE files.\n"
                ENDFB(G);
              ok = false;
            }
          }

          if(ok) {

            int isNew = false;
            if(!obj) {
              obj = (ObjectMap *) ObjectMapNew(G);
              if(!obj)
                ok = false;
              else
                isNew = true;
            }
          }

          if(ok) {
            ObjectMapState *ms = NULL;

            if(state < 0)
              state = obj->NState;
            if(obj->NState <= state) {
              VLACheck(obj->State, ObjectMapState, state);
              obj->NState = state + 1;
            }
            ms = &obj->State[state];
            ObjectMapStateInit(obj->Obj.G, ms);

            ms->FDim[0] = v->xsize;
            ms->FDim[1] = v->ysize;
            ms->FDim[2] = v->zsize;
            ms->FDim[3] = 3;

            {
              int a = 0;
              for(a = 0; a < 3; a++) {
                ms->Min[a] = 0;
                ms->Max[a] = ms->FDim[a] - 1;
              }
            }

            ms->Grid = Alloc(float, 3);
            ms->Dim = Alloc(int, 3);
            ms->Origin = Alloc(float, 3);
            ms->Range = Alloc(float, 3);

            ms->Grid[0] = v->xaxis[0] / (ms->FDim[0] - 1);      /* we only support this special case: orthogonal & cartesian-aligned */
            ms->Grid[1] = v->yaxis[1] / (ms->FDim[1] - 1);
            ms->Grid[2] = v->zaxis[2] / (ms->FDim[2] - 1);

            {
              int a;
              for(a = 0; a < 3; a++) {
                ms->Dim[a] = ms->FDim[a];
                ms->Origin[a] = v->origin[a];
                ms->Range[a] = ms->Grid[a] * (ms->Dim[a] - 1);
              }
            }

            ms->Field = IsosurfFieldAlloc(G, ms->FDim);
            ms->MapSource = cMapSourceVMDPlugin;
            ms->Field->save_points = false;     /* save points in RAM only, not session file */
            ms->Active = true;

            ObjectMapStateRegeneratePoints(ms);

            dump3f(ms->Grid, "grid");
            dump3f(ms->Origin, "origin");

            {
              int a, b, c;
              float *data_ptr = datablock;
              float max_level = -FLT_MAX;
              float min_level = FLT_MAX;

              /* VMD plugins appear to use fast-x med-y slow-z ordering: "&datablock[z*xysize + y*xsize + x]" */

              for(c = 0; c < ms->FDim[2]; c++) {
                for(b = 0; b < ms->FDim[1]; b++) {
                  for(a = 0; a < ms->FDim[0]; a++) {
                    register float level = *(data_ptr++);
                    if(max_level < level)
                      max_level = level;
                    if(min_level > level)
                      min_level = level;

                    F3(ms->Field->data, a, b, c) = level;
                  }
                }
              }

              PRINTFB(G, FB_ObjectMap, FB_Details)
                " ObjectMap: read %d values between %1.6f and %1.6f.\n",
                ms->FDim[0] * ms->FDim[1] * ms->FDim[2], min_level, max_level ENDFB(G);
            }

            if(ok) {
              int a, b, c, d;
              float v[3];
              d = 0;
              for(c = 0; c < ms->FDim[2]; c += ms->FDim[2] - 1) {
                v[2] = ms->Origin[2] + ms->Grid[2] * (c + ms->Min[2]);

                for(b = 0; b < ms->FDim[1]; b += ms->FDim[1] - 1) {
                  v[1] = ms->Origin[1] + ms->Grid[1] * (b + ms->Min[1]);

                  for(a = 0; a < ms->FDim[0]; a += ms->FDim[0] - 1) {
                    v[0] = ms->Origin[0] + ms->Grid[0] * (a + ms->Min[0]);
                    copy3f(v, ms->Corner + 3 * d);
                    d++;
                  }
                }
              }
            }

            if(ok) {
              int a;
              for(a = 0; a < 3; a++) {
                ms->ExtentMin[a] = ms->Origin[a] + ms->Grid[a] * ms->Min[a];
                ms->ExtentMax[a] = ms->Origin[a] + ms->Grid[a] * ms->Max[a];
              }
            }
          }
          FreeP(datablock);
          FreeP(colorblock);
        }
      }
    }
    if(file_handle)
      plugin->close_file_read(file_handle);
  }
  if(ok) {
    ObjectMapUpdateExtents(obj);
    SceneChanged(G);
    SceneCountFrames(G);
  }
  return obj;
}

#if 0
char *p;
float dens, dens_rev;
int a, b, c, d, e;
float v[3], maxd, mind;
int ok = true;
int little_endian = 1;

/* PHI named from their docs */
int map_endian = 0;
int map_dim;
int map_bytes;

ObjectMapState *ms;

char cc[MAXLINELEN];
char *rev;

ms->Div[0] = (map_dim - 1) / 2;
ms->Div[1] = (map_dim - 1) / 2;
ms->Div[2] = (map_dim - 1) / 2;
ms->Min[0] = -ms->Div[0];
ms->Min[1] = -ms->Div[1];
ms->Min[2] = -ms->Div[2];
ms->Max[0] = ms->Div[0];
ms->Max[1] = ms->Div[1];
ms->Max[2] = ms->Div[2];

ms->Field = IsosurfFieldAlloc(obj->Obj.G, ms->FDim);
ms->MapSource = cMapSourceGeneral;
ms->Field->save_points = false;

for(c = 0; c < ms->FDim[2]; c++) {      /* z y x ordering into c b a  so that x = a, etc. */
  for(b = 0; b < ms->FDim[1]; b++) {
    for(a = 0; a < ms->FDim[0]; a++) {

      if(little_endian != map_endian) {
        rev[0] = p[3];
        rev[1] = p[2];
        rev[2] = p[1];
        rev[3] = p[0];
      } else {
        rev[0] = p[0];          /* gotta go char by char because of memory alignment issues ... */
        rev[1] = p[1];
        rev[2] = p[2];
        rev[3] = p[3];
      }
      dens = *((float *) rev);
      F3(ms->Field->data, a, b, c) = dens;
      if(maxd < dens)
        maxd = dens;
      if(mind > dens)
        mind = dens;
      p += 4;
    }
  }
}

p += 4;

p += 4;
ParseNCopy(cc, p, 16);
PRINTFB(obj->Obj.G, FB_ObjectMap, FB_Details)
  " PHIStrToMap: %s\n", cc ENDFB(obj->Obj.G);
p += 16;
p += 4;

ms->Grid = Alloc(float, 3);
p += 4;
if(little_endian != map_endian)
{
rev[0] = p[3];
rev[1] = p[2];
rev[2] = p[1];
rev[3] = p[0];
} else {
  rev[0] = p[0];                /* gotta go char by char because of memory alignment issues ... */
  rev[1] = p[1];
  rev[2] = p[2];
  rev[3] = p[3];
}

ms->Grid[0] = 1.0F / (*((float *) rev));
ms->Grid[1] = ms->Grid[0];
ms->Grid[2] = ms->Grid[0];
p += 4;

ms->Origin = Alloc(float, 3);
if(little_endian != map_endian) {
  rev[0] = p[3];
  rev[1] = p[2];
  rev[2] = p[1];
  rev[3] = p[0];
} else {
  rev[0] = p[0];                /* gotta go char by char because of memory alignment issues ... */
  rev[1] = p[1];
  rev[2] = p[2];
  rev[3] = p[3];;
}

ms->Origin[0] = *((float *) rev);
p += 4;

if(little_endian != map_endian) {
  rev[0] = p[3];
  rev[1] = p[2];
  rev[2] = p[1];
  rev[3] = p[0];
} else {
  rev[0] = p[0];                /* gotta go char by char because of memory alignment issues ... */
  rev[1] = p[1];
  rev[2] = p[2];
  rev[3] = p[3];;
}

ms->Origin[1] = *((float *) rev);
p += 4;
if(little_endian != map_endian) {
  rev[0] = p[3];
  rev[1] = p[2];
  rev[2] = p[1];
  rev[3] = p[0];
} else {
  rev[0] = p[0];                /* gotta go char by char because of memory alignment issues ... */
  rev[1] = p[1];
  rev[2] = p[2];
  rev[3] = p[3];;
}

ms->Origin[2] = *((float *) rev);
p += 4;

p += 4;

if(ok) {
  for(e = 0; e < 3; e++) {
    ms->ExtentMin[e] = ms->Origin[e] + ms->Grid[e] * ms->Min[e];
    ms->ExtentMax[e] = ms->Origin[e] + ms->Grid[e] * ms->Max[e];
  }
}

for(c = 0; c < ms->FDim[2]; c++) {
  v[2] = ms->Origin[2] + ms->Grid[2] * (c + ms->Min[2]);
  for(b = 0; b < ms->FDim[1]; b++) {
    v[1] = ms->Origin[1] + ms->Grid[1] * (b + ms->Min[1]);
    for(a = 0; a < ms->FDim[0]; a++) {
      v[0] = ms->Origin[0] + ms->Grid[0] * (a + ms->Min[0]);
      for(e = 0; e < 3; e++) {
        F4(ms->Field->points, a, b, c, e) = v[e];
      }
    }
  }
}

d = 0;
for(c = 0; c < ms->FDim[2]; c += ms->FDim[2] - 1) {
  v[2] = ms->Origin[2] + ms->Grid[2] * (c + ms->Min[2]);

  for(b = 0; b < ms->FDim[1]; b += ms->FDim[1] - 1) {
    v[1] = ms->Origin[1] + ms->Grid[1] * (b + ms->Min[1]);

    for(a = 0; a < ms->FDim[0]; a += ms->FDim[0] - 1) {
      v[0] = ms->Origin[0] + ms->Grid[0] * (a + ms->Min[0]);
      copy3f(v, ms->Corner + 3 * d);
      d++;
    }
  }
}


/* interpolation test code 

   { 

   float test[3];

   float result;

   float cmp;


   for(c=0;c<ms->FDim[0]-1;c++) {

   for(b=0;b<ms->FDim[1]-1;b++) {

   for(a=0;a<ms->FDim[2]-1;a++) {

   for(e=0;e<3;e++) {

   test[e] = (F4(ms->Field->points,a,b,c,e)+

   F4(ms->Field->points,a,b,c,e))/2.0;

   }

   ObjectMapStateInterpolate(ms,test,&result,1);

   cmp = (F3(ms->Field->data,a,b,c)+

   F3(ms->Field->data,a,b,c))/2.0;

   if(fabs(cmp-result)>0.001) {

   printf("%d %d %d\n",a,b,c);

   printf("%8.5f %8.5f\n",

   cmp,

   result);

   }

   }

   }

   }

   }

 */

if(!ok) {
  ErrMessage(I->Obj.G, "ObjectMap", "Error reading map");
} else {
  ms->Active = true;
  ObjectMapUpdateExtents(I);
  printf(" ObjectMap: Map Read.  Range = %5.6f to %5.6f\n", mind, maxd);
}

return (ok);

}

mol->add_volume_data(v->origin, v->xaxis, v->yaxis, v->zaxis,
                     v->xsize, v->ysize, v->zsize, datablock);

CoordSet *cs = CoordSetCopy(cs_tmpl);

/*        printf("%p\n",file_handle); */
timestep.coords = (float *) cs->Coord;
{
  int cnt = 0;
  int icnt = interval;
  int n_avg = 0;
  int ncnt = 0;

  while(!plugin->read_next_timestep(file_handle, natoms, &timestep)) {
    cnt++;

    if(cnt >= start) {
      icnt--;
      if(icnt > 0) {
        PRINTFB(G, FB_Details, FB_ObjectMolecule)
          " ObjectMolecule: skipping set %d...\n", cnt ENDFB(G);
      } else {
        icnt = interval;
        n_avg++;
      }

      if(icnt == interval) {
        if(n_avg < average) {
          PRINTFB(G, FB_Details, FB_ObjectMolecule)
            " ObjectMolecule: averaging set %d...\n", cnt ENDFB(G);
        } else {
          /* compute average */
          if(n_avg > 1) {
            float *fp;
            int i;
            fp = cs->Coord;
            for(i = 0; i < cs->NIndex; i++) {
              *(fp++) /= n_avg;
              *(fp++) /= n_avg;
              *(fp++) /= n_avg;
            }
          }

          /* add new coord set */
          if(cs->fInvalidateRep)
            cs->fInvalidateRep(cs, cRepAll, cRepInvRep);
          if(frame < 0)
            frame = obj->NCSet;

          VLACheck(obj->CSet, CoordSet *, frame);
          if(obj->NCSet <= frame)
            obj->NCSet = frame + 1;
          if(obj->CSet[frame])
            obj->CSet[frame]->fFree(obj->CSet[frame]);
          obj->CSet[frame] = cs;
          ncnt++;

          if(average < 2) {
            PRINTFB(G, FB_Details, FB_ObjectMolecule)
              " ObjectMolecule: read set %d into state %d...\n", cnt, frame + 1 ENDFB(G);
          } else {
            PRINTFB(G, FB_Details, FB_ObjectMolecule)
              " ObjectMolecule: averaging set %d...\n", cnt ENDFB(G);
            PRINTFB(G, FB_Details, FB_ObjectMolecule)
              " ObjectMolecule: average loaded into state %d...\n", frame + 1 ENDFB(G);
          }
          frame++;
          cs = CoordSetCopy(cs);        /* otherwise, we need a place to put the next set */
          if((stop > 0) && (cnt >= stop))
            break;
          if((max > 0) && (ncnt >= max))
            break;
          timestep.coords = (float *) cs->Coord;
          n_avg = 0;
        }
      }
    } else {
      PRINTFB(G, FB_Details, FB_ObjectMolecule)
        " ObjectMolecule: skipping set %d...\n", cnt ENDFB(G);
    }
  }
}

plugin->close_file_read(file_handle);
if(cs)
  cs->fFree(cs);
SceneChanged(G);
SceneCountFrames(G);
if(zoom_flag)
  if(SettingGet(G, cSetting_auto_zoom)) {
    ExecutiveWindowZoom(G, obj->Obj.Name, 0.0, -1, 0, 0, quiet);        /* auto zoom (all states) */
  }
}
}
}

return obj;
}
#endif

#endif

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