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/*
Copyright (C) 2003 by Sean David Fleming
sean@ivec.org
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
The GNU GPL can also be found at http://www.gnu.org
*/
#include <stdio.h>
#include <string.h>
#include <time.h>
#include "gdis.h"
#include "coords.h"
#include "file.h"
#include "parse.h"
#include "library.h"
#include "matrix.h"
#include "model.h"
#include "scan.h"
#include "interface.h"
#define DEBUG_MORE 0
#define MAX_KEYS 15
/* main structures */
extern struct sysenv_pak sysenv;
extern struct elem_pak elements[];
/*************************/
/* free a library folder */
/************************/
void library_folder_free(gpointer data)
{
GSList *list;
struct folder_pak *folder = data;
struct entry_pak *entry;
list = folder->list;
while (list)
{
entry = list->data;
list = g_slist_next(list);
g_free(entry->name);
g_string_free(entry->info, TRUE);
g_free(entry->offset);
g_free(entry);
}
g_slist_free(folder->list);
g_free(folder);
}
/******************************/
/* create a new library entry */
/******************************/
gpointer library_entry_add(gchar *folder_name, gchar *entry_name, gpointer offset)
{
struct folder_pak *folder;
struct entry_pak *entry;
/* TODO - check for entry repetitions within a given folder */
entry = g_malloc(sizeof(struct entry_pak));
entry->offset = offset;
entry->name = g_strdup(entry_name);
entry->info = g_string_new(NULL);
folder = g_hash_table_lookup(sysenv.library, folder_name);
if (!folder)
{
folder = g_malloc(sizeof(struct folder_pak));
folder->list = NULL;
g_hash_table_insert(sysenv.library, g_strdup(folder_name), folder);
}
folder->list = g_slist_prepend(folder->list, entry);
return(entry);
}
/********************************/
/* setup the library hash table */
/********************************/
void library_init(void)
{
gint num_tokens;
gchar **buff, *folder=NULL, *filename;
fpos_t *offset;
struct entry_pak *entry = NULL;
FILE *fp;
/* setup hash table */
sysenv.library = g_hash_table_new_full(g_str_hash, g_str_equal,
g_free, library_folder_free);
/* scan the library file (gdis.library = cif format) for folder/entry info */
filename = g_build_filename(sysenv.gdis_path, LIBRARY_FILE, NULL);
printf("scanning: %s\n", filename);
fp = fopen(filename, "rt");
g_free(filename);
if (!fp)
return;
for (;;)
{
buff = get_tokenized_line(fp, &num_tokens);
if (!num_tokens)
break;
if (num_tokens < 2)
{
g_strfreev(buff);
continue;
}
/* keyword search */
if (g_strncasecmp(*buff, "_gdis_folder_name", 17) == 0)
{
folder = g_strdup(*(buff+1));
entry = NULL;
}
if (g_strncasecmp(*buff, "_gdis_entry_name", 16) == 0)
{
offset = g_malloc(sizeof(fpos_t));
fgetpos(fp, offset);
if (folder)
{
entry = library_entry_add(folder, *(buff+1), offset);
g_free(folder);
}
else
entry = library_entry_add("default", *(buff+1), offset);
}
if (g_strncasecmp(*buff, "_database_code_ICSD", 19) == 0)
{
if (entry)
g_string_append_printf(entry->info, "ICSD code %s\n", *(buff+1));
}
if (g_strncasecmp(*buff, "_journal_year", 13) == 0)
{
if (entry)
g_string_append_printf(entry->info, "Published in %s\n", *(buff+1));
}
if (g_strncasecmp(*buff, "_refine_ls_R_factor", 19) == 0)
{
if (entry)
g_string_append_printf(entry->info, "Least squares R factor %s\n", *(buff+1));
}
g_strfreev(buff);
}
fclose(fp);
/* TODO - foreach folder, sort the entry list alphabetically? */
}
/***************************/
/* retrive a library entry */
/***************************/
#define DEBUG_LOAD_CIF 0
gint library_entry_get(gpointer offset, struct model_pak *data)
{
gint i, j, n, first, new, order, pos, keyword, loop_count=0;
gint min_tokens, num_tokens, len, flag;
gint s_pos, l_pos, x_pos, y_pos, z_pos, o_pos;
gchar **buff, *filename, *tmp, *name=NULL, line[LINELEN];
gdouble sign, mat[9], off[3];
GSList *item, *list=NULL;
struct core_pak *core;
FILE *fp;
/* checks */
g_return_val_if_fail(data != NULL, 1);
filename = g_build_filename(sysenv.gdis_path, LIBRARY_FILE, NULL);
fp = fopen(filename, "rt");
g_free(filename);
if (!fp)
return(2);
if (fsetpos(fp, offset))
{
printf("Error positioning file pointer.\n");
return(3);
}
/* atom counter */
n=-1;
new = first = 0;
data->id = -1;
for(;;)
{
/* end if EOF */
if (fgetline(fp, line))
break;
/* search for data */
list = get_keywords(line);
cif_parse:;
if (list != NULL)
{
keyword = GPOINTER_TO_INT(list->data);
switch(keyword)
{
/* stopgap model name */
case CIF_DATA_START:
name = g_strdup(g_strstrip(&line[5]));
break;
/* candidate new model trigger */
/* CIF is a pain - there seems to be no clear cut new structure */
/* trigger (in a multi structure file) that everyone uses */
case CIF_AUDIT:
/* skip this the 1st time (we've already alloc'd a data pointer for safety) */
new++;
if ((new-first) > 1)
{
/* NEW - some dodgy models have no atom data - so allow new model */
/* creation if we have (the bare minimum) some new cell parameters */
if (!data->periodic)
{
/* no cell parameters found yet - don't create a new model */
new--;
break;
}
# if DEBUG_LOAD_CIF
printf("Found %d atoms. [reset]\n", n);
#endif
/* alloc new pointer */
/* LIBRARY - terminate after 1 model loaded */
goto cif_done;
data = model_new();
if (data == NULL)
goto cif_done;
}
/* if we found a name - assign it now */
if (name)
{
g_free(data->basename);
data->basename = name;
name = NULL;
}
#if DEBUG_LOAD_CIF
printf("Start of new model: %s.\n", data->basename);
#endif
break;
/* model specific data - the *data ptr MUST be allocated */
case CIF_CELL_A:
buff = get_tokens(line, 3);
data->pbc[0] = str_to_float(*(buff+1));
data->periodic++;
g_strfreev(buff);
break;
case CIF_CELL_B:
buff = get_tokens(line, 3);
data->pbc[1] = str_to_float(*(buff+1));
data->periodic++;
g_strfreev(buff);
break;
case CIF_CELL_C:
buff = get_tokens(line, 3);
data->pbc[2] = str_to_float(*(buff+1));
data->periodic++;
g_strfreev(buff);
break;
case CIF_CELL_ALPHA:
buff = get_tokens(line, 3);
data->pbc[3] = PI*str_to_float(*(buff+1))/180.0;
g_strfreev(buff);
break;
case CIF_CELL_BETA:
buff = get_tokens(line, 3);
data->pbc[4] = PI*str_to_float(*(buff+1))/180.0;
g_strfreev(buff);
break;
case CIF_CELL_GAMMA:
buff = get_tokens(line, 3);
data->pbc[5] = PI*str_to_float(*(buff+1))/180.0;
g_strfreev(buff);
break;
case CIF_SPACE_NAME:
/* remove the enclosing ' characters */
tmp = g_strdup(get_token_pos(line,1));
for (i=0 ; i<strlen(tmp) ; i++)
if (*(tmp+i) == '\'')
*(tmp+i) = ' ';
/* store the name, stripping spaces */
data->sginfo.spacename = g_strdup(g_strstrip(tmp));
/* indicate that name should used in lookup */
data->sginfo.spacenum = -1;
#if DEBUG_LOAD_CIF
printf("spacegroup: [%s]\n",data->sginfo.spacename);
#endif
g_free(tmp);
break;
case CIF_SPACE_NUM:
buff = get_tokens(line, 3);
g_strfreev(buff);
break;
case CIF_EQUIV_SITE:
loop_count++;
break;
/* NEW - reinserted the lost symmetry matrix code */
case CIF_EQUIV_POS:
/* allocate for order number of pointers (to matrices) */
data->sginfo.matrix = (gdouble **) g_malloc(sizeof(gdouble *));
data->sginfo.offset = (gdouble **) g_malloc(sizeof(gdouble *));
data->sginfo.order=order=0;
for(;;)
{
/* terminate on EOF, */
if (fgetline(fp, line))
break;
/* blank line, */
g_strstrip(line);
if (!strlen(line))
break;
/* or a new command */
list = get_keywords(line);
if (list)
goto cif_parse;
/* TODO - make this parsing a subroutine */
for(i=0 ; i<strlen(line) ; i++)
if (*(line+i) == '\'' || *(line+i) == ',')
*(line+i) = ' ';
g_strstrip(line);
buff = tokenize(line, &num_tokens);
n = loop_count;
while (n < num_tokens-2)
{
/* FIXME - yet another mess that a linked list would greatly simplify */
/* number of ops */
data->sginfo.matrix = (gdouble **) g_renew
(gdouble *, data->sginfo.matrix , (order+1));
data->sginfo.offset = (gdouble **) g_renew
(gdouble *, data->sginfo.offset , (order+1));
/* actual op */
*(data->sginfo.matrix+order) = (gdouble *) g_malloc(9*sizeof(gdouble));
*(data->sginfo.offset+order) = (gdouble *) g_malloc(3*sizeof(gdouble));
#if DEBUG_LOAD_CIF
printf("[%s] [%s] [%s]\n", *(buff+n+0), *(buff+n+1), *(buff+n+2));
#endif
VEC3SET(&mat[0], 0.0, 0.0, 0.0);
VEC3SET(&mat[3], 0.0, 0.0, 0.0);
VEC3SET(&mat[6], 0.0, 0.0, 0.0);
VEC3SET(&off[0], 0.0, 0.0, 0.0);
for (i=0 ; i<3 ; i++)
{
pos=0;
sign=1.0;
for (j=0 ; j<strlen(*(buff+i+n)) ; j++)
{
switch (*(*(buff+i+n)+j))
{
case '-':
sign = -1.0;
break;
case '+':
sign = +1.0;
break;
case 'x':
mat[i*3] = sign*1.0;
pos++;
break;
case 'y':
mat[i*3 + 1] = sign*1.0;
pos++;
break;
case 'z':
mat[i*3 + 2] = sign*1.0;
pos++;
break;
/* FIXME - a bit crude */
case '/':
strncpy(line, *(buff+i+n)+j-1, 3);
line[3] = '\0';
off[i] = sign * str_to_float(line);
break;
}
}
}
ARR3SET((*(data->sginfo.matrix+order)+0), &mat[0]);
ARR3SET((*(data->sginfo.matrix+order)+3), &mat[3]);
ARR3SET((*(data->sginfo.matrix+order)+6), &mat[6]);
ARR3SET((*(data->sginfo.offset+order)+0), &off[0]);
#if DEBUG_LOAD_CIF
P3MAT("output: ", *(data->sginfo.matrix+order));
P3VEC("output: ", *(data->sginfo.offset+order));
printf("\n\n");
#endif
order++;
data->sginfo.order++;
n += 3;
}
g_strfreev(buff);
}
#if DEBUG_LOAD_CIF
printf("Found %d symmetry matrices.\n", order);
#endif
data->sginfo.order = order;
break;
case CIF_LOOP_START:
loop_count = 0;
break;
/* parsing for column info ie x,y,z positions frac/cart etc. */
case CIF_ATOM_SITE:
s_pos = l_pos = x_pos = y_pos = z_pos = o_pos = -1;
/* while keyword lists are found */
list = get_keywords_anywhere(line);
while (list != NULL)
{
/* enumerate keyword list */
for (item=list ; item ; item=g_slist_next(item))
{
keyword = GPOINTER_TO_INT(item->data);
switch(keyword)
{
case CIF_TYPE_SYMBOL:
s_pos = loop_count;
break;
case CIF_LABEL:
l_pos = loop_count;
break;
case CIF_CART_X:
data->fractional = FALSE;
x_pos = loop_count;
break;
case CIF_CART_Y:
data->fractional = FALSE;
y_pos = loop_count;
break;
case CIF_CART_Z:
data->fractional = FALSE;
z_pos = loop_count;
break;
case CIF_FRAC_X:
data->fractional = TRUE;
x_pos = loop_count;
break;
case CIF_FRAC_Y:
data->fractional = TRUE;
y_pos = loop_count;
break;
case CIF_FRAC_Z:
data->fractional = TRUE;
z_pos = loop_count;
break;
case CIF_SOF:
o_pos = loop_count;
break;
}
}
/* get next line and keyword list */
loop_count++;
if (fgetline(fp, line))
goto cif_done;
g_slist_free(list);
list = get_keywords_anywhere(line);
}
/* either symbol or label can be present & used for atom id purposes */
if (s_pos < 0)
s_pos = l_pos;
if (l_pos < 0)
l_pos = s_pos;
/* check for minimum data */
if (s_pos < 0 || x_pos < 0 || y_pos < 0 || z_pos < 0)
{
#if DEBUG_LOAD_CIF
printf("read_cif() warning: incomplete cif file? [%d:%d:%d:%d]\n",
s_pos, x_pos, y_pos, z_pos);
#endif
/* NEW - not enough data for valid atoms => ignore this loop_ (but don't quit) */
/*
goto cif_done;
*/
break;
}
/* the expected number of tokens */
min_tokens = loop_count;
#if DEBUG_LOAD_CIF
printf(" min tokens: %d\n", min_tokens);
printf("data format: [%d] (%d) - [%d] [%d] [%d] (%d)",
s_pos, l_pos, x_pos, y_pos, z_pos, o_pos);
if (data->fractional)
printf("(frac)\n");
else
printf("(cart)\n");
#endif
/* while no new keywords found */
n = 0;
while (list == NULL)
{
buff = tokenize(line, &num_tokens);
/* NB: cif is stupid - it allows data to continue on the next line, */
/* until it gets its number of tokens */
/* hopefully, this'll allow us to get something, even on short lines */
if (num_tokens >= z_pos)
{
/* NEW - ignore labelled (*) symmetry equiv. atoms */
flag = TRUE;
if (l_pos >= 0 && l_pos < num_tokens)
{
len = strlen(*(buff+l_pos));
if ((*(buff+l_pos))[len-1] == '*')
flag = FALSE;
}
if (elem_symbol_test(*(buff+s_pos)) && flag)
{
if (l_pos >= 0 && l_pos < num_tokens)
core = core_new(*(buff+s_pos), *(buff+l_pos), data);
else
core = core_new(*(buff+s_pos), NULL, data);
data->cores = g_slist_prepend(data->cores, core);
core->x[0] = str_to_float(*(buff+x_pos));
core->x[1] = str_to_float(*(buff+y_pos));
core->x[2] = str_to_float(*(buff+z_pos));
/* only get occupancy if we're sure we have enough tokens */
if (o_pos > -1 && num_tokens >= min_tokens)
{
core->sof = str_to_float(*(buff+o_pos));
core->has_sof = TRUE;
}
n++;
}
}
#if DEBUG_LOAD_CIF
else
printf("not enough tokens found.\n");
#endif
/* get next line */
g_strfreev(buff);
if (fgetline(fp, line))
goto cif_done;
list = get_keywords(line);
/* CURRENT - we really want this keyword list parsed again, just in case */
/* a new model trigger (ie audit_creation_date) was found */
if (list)
goto cif_parse;
}
break;
}
}
}
cif_done:;
/* yet another hack to support the dodgy CIF standard */
j = new - first;
if (!j && n)
{
/* no new model was triggered - but we found atoms, so we'll */
/* assume only one model was in the file & hope for the best */
new++;
}
#if DEBUG_LOAD_CIF
printf("Found %d atoms.\n", n);
printf("Found %d symmetry matrices.\n", data->sginfo.order);
printf("Found %d model(s)\n", new-first);
#endif
/* setup for display */
for (list=sysenv.mal ; list ; list=g_slist_next(list))
{
data = list->data;
if (data->id == -1)
{
data->id = CIF;
data->cores = g_slist_reverse(data->cores);
model_prep(data);
}
}
#if DEBUG_LOAD_CIF
printf("Setup %d model(s).\n",new-first);
#endif
/* clean up & exit */
if (list)
g_slist_free(list);
return(0);
}
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