label_chem.c

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/*                                                                    */
/*                        Copyright UCSF, 1997                        */
/*                                                                    */

/*
Written by Todd Ewing
10/95
*/
#include "define.h"
#include "utility.h"
#include "mol.h"
#include "global.h"
#include "label_node.h"
#include "label_chem.h"

/* ==================================================================== */
void get_chemical_labels (LABEL_CHEMICAL *label_chemical)
{
  int i, definition_total, definition_count;
  int values_read;
  STRING100 line;
  FILE *chemical_file;

  label_chemical->init_flag = TRUE;

  chemical_file = efopen (label_chemical->file_name, "r", global.outfile);

/*
* Count up the number of chemical label declarations and definitions,
* then allocate memory
* 6/95 te
*/
  label_chemical->total = 1;
  definition_count = 0;
  while (fgets (line, 100, chemical_file) != NULL)
  {
    if (!strncmp (line, "name", 4))
      label_chemical->total++;
    if (!strncmp (line, "definition", 10))
      definition_count++;
  }
  rewind (chemical_file);
  definition_total = definition_count;

  ecalloc
  (
    (void **) &label_chemical->member,
    label_chemical->total,
    sizeof (CHEMICAL_MEMBER),
    "chemical labels",
    global.outfile
  );

  ecalloc
  (
    (void **) &label_chemical->definition,
    definition_count,
    sizeof (NODE),
    "chemical label definitions",
    global.outfile
  );

/*
* Read in the atom label definitions
* 6/95 te
*/
  strcpy (label_chemical->member[0].name, "null");
  label_chemical->member[0].definition_total = 0;
  label_chemical->member[0].definition = &label_chemical->definition[0];
  strcpy (label_chemical->member[0].definition[0].type, "*");
  label_chemical->member[0].radius = label_chemical->member[0].tolerance = 0;

  label_chemical->total = 1;
  definition_count = definition_total = 0;
  while (fgets (line, 100, chemical_file) != NULL)
  {
/*
*   Process chemical label declaration
*   6/95 te
*/
    if (!strncmp (line, "name", 4))
    {
      label_chemical->member[label_chemical->total - 1].definition_total =
        definition_total;
      label_chemical->member[label_chemical->total].definition =
        &label_chemical->definition[definition_count];
      definition_total = 0;

      if (sscanf
        (line, "%*s %s", label_chemical->member[label_chemical->total].name) <
        1)
        exit (fprintf (global.outfile,
          "ERROR get_chemical_labels: Incomplete label declaration in %s\n",
          label_chemical->file_name));
/*
*     Convert label_chemical->member name to lowercase
*     6/95 te
*/
      for (i = 0; i < strlen
        (label_chemical->member[label_chemical->total].name); i++)
        label_chemical->member[label_chemical->total].name[i] =
          (char) tolower
            (label_chemical->member[label_chemical->total].name[i]);

/*
*     Make sure that "null" label was not in input
*     6/95 te
*/
      if (!strncmp
        (label_chemical->member[label_chemical->total].name, "null", 7))
        exit (fprintf (global.outfile,
          "ERROR get_chemical_labels: <null> specified if %s\n",
          label_chemical->file_name));
 
      label_chemical->total++;
    }

/*
*   Process label_chemical->member radius
*   10/95 te
*/
    else if (!strncmp (line, "radius", 5))
    {
      values_read = sscanf (line, "%*s %f %f",
        &label_chemical->member[label_chemical->total - 1].radius,
        &label_chemical->member[label_chemical->total - 1].tolerance);

      if (values_read < 1)
        exit (fprintf (global.outfile,
          "ERROR get_chemical_labels: Incomplete radius specification in %s\n",
          label_chemical->file_name));

      if (values_read < 2)
        label_chemical->member[label_chemical->total - 1].tolerance = 0.0;
    }

/*
*   Process label_chemical->member definition
*   6/95 te
*/
    else if (!strncmp (line, "definition", 10))
    {
      strtok (white_line (line), " ");

      if (!assign_node (&label_chemical->definition[definition_count],
        TRUE))
        exit (fprintf (global.outfile,
          "ERROR get_chemical_labels: Improper label definition in %s\n",
          label_chemical->file_name));

      label_chemical->definition[definition_count].weight = 1.0;
      definition_count++;
      definition_total++;
    }

    else if (!strncmp (line, "weight", 6))
      if (sscanf (line, "%*s %f",
        &label_chemical->definition[definition_count - 1].weight) < 1)
        label_chemical->definition[definition_count - 1].weight = 1.0;
  }

/*
* Update last label_chemical->member info also
* 6/95 te
*/
  label_chemical->member[label_chemical->total - 1].definition_total =
    definition_total;

  efclose (&chemical_file);


/*
* Print out the label_chemical->members and their definitions
* 6/95 te

  if (global.output_volume == 'v')
  {
    fprintf (global.outfile, "\n____Chemical_Label_Definitions____\n\n");
    for (i = 0; i < label_chemical->total; i++)
    {
      MFPUTC ('_', 40);
      fprintf (global.outfile, "\n");
      fprintf (global.outfile, "%-20s%s\n", "name",
        label_chemical->member[i].name);
      fprintf (global.outfile, "%-20s%-7.2f", "radius",
        label_chemical->member[i].radius);
      if (label_chemical->member[i].tolerance)
        fprintf (global.outfile, "%-7.2f", label_chemical->member[i].tolerance);
      fprintf (global.outfile, "\n");

      for (j = 0; j < label_chemical->member[i].definition_total; j++)
      {
        fprintf (global.outfile, "%-20s", "definition");
        print_node (&label_chemical->member[i].definition[j], 0);
        fprintf (global.outfile, "\n");
        fprintf (global.outfile, "%-20s%-7.2f\n", "weight",
            label_chemical->member[i].definition[j].weight);
        fprintf (global.outfile, "\n");
      }
      fprintf (global.outfile, "\n");
    }
    fprintf (global.outfile, "\n\n");
  }
*/
}


/* ////////////////////////////////////////////////////////////////////// */

void free_chemical_labels (LABEL_CHEMICAL *label_chemical)
{
  int i, j;

  for (i = 0; i < label_chemical->total; i++)
    for (j = 0; j < label_chemical->member[i].definition_total; j++)
      free_node (&label_chemical->member[i].definition[j]);

  efree ((void **) &label_chemical->member);
  efree ((void **) &label_chemical->definition);
}


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

void get_table
(
  LABEL_CHEMICAL	*label_chemical,
  FILE_NAME		table_file_name,
  float			***table
)
{
  int i, j;
  int continue_loop;
  STRING20 receptor_axis = "RECEPTOR", value;
  FILE *table_file;
  STRING100 line;
  STRING20 *table_label = NULL;
  int label_count, label_match, *label_conversion = NULL;
  char *token, *token_arg;

  if (!label_chemical->init_flag)
    get_chemical_labels (label_chemical);

/*
* Allocate memory (and set elements to zero) for chemical matching table
* 6/95 te
*/
  ecalloc
  (
    (void **) table,
    label_chemical->total,
    sizeof (float *),
    "chemical table",
    global.outfile
  );

  for (i = 0; i < label_chemical->total; i++)
    ecalloc
    (
      (void **) &(*table)[i],
      label_chemical->total,
      sizeof (float),
      "chemical table",
      global.outfile
    );
 
/*
* Read in interaction table
* 10/95 te
*/
  table_file = efopen (table_file_name, "r", global.outfile);

  for (label_count = 0; fgets (line, 100, table_file);)
    if (!strncmp (line, "label", 5))
      label_count++;

  rewind (table_file);

  emalloc
  (
    (void **) &label_conversion,
    label_count * sizeof (int),
    "label conversion array",
    global.outfile
  );

  ecalloc
  (
    (void **) &table_label,
    label_count,
    sizeof (STRING20),
    "label name array",
    global.outfile
  );

  for (label_count = 0; fgets (line, 100, table_file);)
    if (!strncmp (line, "label", 5))
    {
      if (sscanf (line, "%*s %s", table_label[label_count]))
      {
        for (i = 0, label_match = FALSE; i < label_chemical->total; i++)
        {
          if (!strcmp
            (table_label[label_count], label_chemical->member[i].name))
          {
            label_conversion[label_count] = i;
            label_match = TRUE;
          }
        }

        if (label_match)