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/*
Copyright (C) 2001, 2002, 2004, 2005 Matthew P. Hodges
This file is part of XMakemol.
XMakemol 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, or (at your option)
any later version.
XMakemol 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 XMakemol; see the file COPYING. If not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
*/
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif
#include <Xm/Xm.h>
#include "globals.h"
#include "bbox.h"
static int crystal_origin_set = 0;
static int crystal_vector_set[3] = {0, 0, 0};
static int crystal_images_set = 0;
static double crystal_origin[3];
static double crystal_vector[9];
static int crystal_images[3];
void set_crystal_origin (double *x)
{
int i;
for (i = 0; i < 3; i++)
{
crystal_origin[i] = x[i];
}
crystal_origin_set = 1;
}
void set_crystal_vector (int i, double *x)
{
int j;
for (j = 0; j < 3; j++)
{
crystal_vector[((i - 1) * 3) + j] = x[j];
}
crystal_vector_set[i - 1] = 1;
}
double * get_crystal_vector (void)
{
return (crystal_vector);
}
void set_crystal_images (int *p)
{
int i;
for (i = 0; i < 3; i++)
{
crystal_images[i] = p[i];
}
crystal_images_set = 1;
}
int * get_crystal_images (void)
{
return (crystal_images);
}
int crystal_p (void)
{
if (crystal_origin_set
&& crystal_images_set
&& crystal_vector_set[0]
&& crystal_vector_set[1]
&& crystal_vector_set[2])
{
return (1);
}
else
{
return (0);
}
}
void reset_crystal_status (void)
{
crystal_origin_set = 0;
crystal_images_set = 0;
crystal_vector_set[0] = 0;
crystal_vector_set[1] = 0;
crystal_vector_set[2] = 0;
}
void update_crystal_bbox (bounding_box *bbox)
{
double get_angle_axis (double *);
void rotate (double *);
void set_rotate_axis (double *);
void set_rotate_angle (double);
void set_rotate_origin (double *);
int i, j;
double axis[3], phi, rotated_vector[9];
/* Copy the vectors */
for (i = 0; i < 9; i++)
{
rotated_vector[i] = crystal_vector[i];
}
/* Set up rotation */
for (i = 0; i < 3; i++)
{
for (j = 0; j < 3; j++)
{
angle_axis_matrix[i][j] = global_matrix[i][j];
}
}
phi = get_angle_axis (axis);
set_rotate_axis (axis);
set_rotate_angle (phi);
set_rotate_origin (NULL);
/* Rotate the vectors */
rotate (rotated_vector);
rotate (rotated_vector + 3);
rotate (rotated_vector + 6);
/* Build the bounding box */
/* TODO: this won't work if we don't have the crystal origin
coincident with the first atom */
bbox->v[2][0] = atoms[0].x;
bbox->v[2][1] = atoms[0].y;
bbox->v[2][2] = atoms[0].z;
for (i = 0; i < 3; i++)
{
bbox->v[3][i] = bbox->v[2][i] + rotated_vector[i];
bbox->v[6][i] = bbox->v[2][i] + rotated_vector[3 + i];
bbox->v[7][i] = bbox->v[6][i] + rotated_vector[i];
bbox->v[0][i] = bbox->v[2][i] + rotated_vector[6 + i];
bbox->v[1][i] = bbox->v[0][i] + rotated_vector[i];
bbox->v[4][i] = bbox->v[0][i] + rotated_vector[3 + i];
bbox->v[5][i] = bbox->v[4][i] + rotated_vector[i];
}
}
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