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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 "gdis.h"
#include "coords.h"
#include "model.h"
#include "file.h"
#include "parse.h"
#include "scan.h"
#include "interface.h"
/* main structures */
extern struct sysenv_pak sysenv;
extern struct elem_pak elements[];
/****************/
/* file writing */
/****************/
gint write_dlp(gchar *filename, struct model_pak *model)
{
return(0);
}
/****************/
/* file reading */
/****************/
#define DEBUG_READ_XYZ 0
gint read_dlp(gchar *filename, struct model_pak *model)
{
gint i, tokens;
gchar *line, **buff;
gpointer scan;
struct core_pak *core;
/* checks */
g_return_val_if_fail(model != NULL, 1);
g_return_val_if_fail(filename != NULL, 2);
scan = scan_new(filename);
if (!scan)
return(3);
/* title line */
line = scan_get_line(scan);
/* config stuff */
line = scan_get_line(scan);
/* cell vectors */
model->construct_pbc = TRUE;
model->periodic = 3;
for (i=0 ; i<3 ; i++)
{
line = scan_get_line(scan);
if (line)
{
buff = tokenize(line, &tokens);
if (tokens > 2)
{
model->latmat[3*i] = str_to_float(*(buff));
model->latmat[3*i+1] = str_to_float(*(buff+1));
model->latmat[3*i+2] = str_to_float(*(buff+2));
}
g_strfreev(buff);
}
}
/* atoms & associated data */
model->fractional = FALSE;
while (!scan_complete(scan))
{
line = scan_get_line(scan);
core = NULL;
/* element and id */
buff = tokenize(line, &tokens);
if (buff)
core = core_new(*buff, NULL, model);
g_strfreev(buff);
/* coordinates */
line = scan_get_line(scan);
buff = tokenize(line, &tokens);
if (core && tokens > 2)
{
core->x[0] = str_to_float(*buff);
core->x[1] = str_to_float(*(buff+1));
core->x[2] = str_to_float(*(buff+2));
}
g_strfreev(buff);
/* velocity */
line = scan_get_line(scan);
buff = tokenize(line, &tokens);
if (core && tokens > 2)
{
core->v[0] = str_to_float(*buff);
core->v[1] = str_to_float(*(buff+1));
core->v[2] = str_to_float(*(buff+2));
}
g_strfreev(buff);
/* TODO - acceleration??? */
line = scan_get_line(scan);
/* finished reading atom data */
if (core)
model->cores = g_slist_prepend(model->cores, core);
}
/*
strcpy(data->filename, filename);
g_free(data->basename);
data->basename = parse_strip(filename);
*/
model_prep(model);
scan_free(scan);
return(0);
}
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