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/*
Copyright (C) 1998, 1999, 2000, 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 <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <Xm/Xm.h>
#include "globals.h"
#include "bbox.h"
#include "draw.h"
/* Code to actually alter the atomic x,y,z values. This routine accepts
first the axis to rotate about, second the angle, third a logical
variable to state whether we want to store the geometry after the
rotation and fourth a logical variable to determine whether to honour
the atoms[i].edit flags */
void
rotate_atoms(double *axis, double phi, Boolean store_g, Boolean rot_subset)
{
void adjust_current_frame(void);
void canvas_cb(Widget, XtPointer, XtPointer);
void clear_message_area (void);
void deactivate_region(void);
void normalize_vec(double *);
void rotate(double *);
void rotate_vectors(double *, double);
void set_rotate_axis(double *);
void set_rotate_angle(double);
void set_rotate_origin(double *);
void store_coords(void);
void update_bbox(void);
void update_bond_matrix(Boolean);
void update_lengths_dialog(Boolean);
void vector_product(double *, double *, double *);
int i,all_rotated;
double local_com[3], local_mass;
double atom_coords[3];
all_rotated = 1;
local_com[0] = local_com[1] = local_com[2] = 0;
local_mass = 0;
changing_frame = False;
if((rotate_about == ROTATE_ABOUT_ORIGIN) || changing_frame)
{
set_rotate_origin(NULL);
for(i = 0; i < no_atoms; i++)
{
if(atoms[i].edit == 0)
{
all_rotated = 0;
atoms_sorted = 0; /* Depths have changed */
}
}
}
else if(rotate_about == ROTATE_ABOUT_LOCAL_COM)
{
for(i = 0; i < no_atoms; i++)
{
if(atoms[i].edit == 1)
{
local_com[0] += atoms[i].mass * atoms[i].x;
local_com[1] += atoms[i].mass * atoms[i].y;
local_com[2] += atoms[i].mass * atoms[i].z;
local_mass += atoms[i].mass;
}
else
{
all_rotated = 0;
atoms_sorted = 0; /* Depths have changed */
}
}
for(i = 0; i < 3; i++)
{
if (local_mass == 0)
{
/* All dummy atoms? */
local_com[i] = 0;
}
else
{
local_com[i] /= local_mass;
}
}
set_rotate_origin(local_com);
}
set_rotate_axis(axis);
set_rotate_angle(phi);
for(i = 0; i < no_atoms; i++)
{
if((atoms[i].edit == 1) || (rot_subset == 0))
{
atom_coords[0] = atoms[i].x;
atom_coords[1] = atoms[i].y;
atom_coords[2] = atoms[i].z;
rotate(atom_coords);
atoms[i].x = atom_coords[0];
atoms[i].y = atom_coords[1];
atoms[i].z = atom_coords[2];
}
}
if (bbox_available)
{
for (i = 0; i < 8; i++)
{
rotate (file_bbox.v[i]);
}
}
if(store_g && all_rotated){
/* modify global vectors describing current orientation of frame */
set_rotate_origin(NULL);
for(i=0;i<3;i++){
rotate(global_matrix[i]);
}
}
if(!all_rotated){
update_bond_matrix(True);
}
rotate_vectors(axis, phi);
update_bbox ();
deactivate_region();
clear_message_area ();
canvas_cb(canvas,NULL,NULL);
update_lengths_dialog(False);
}
void
rotate_vectors(double *axis, double phi)
{
void rotate(double *);
void set_rotate_axis(double *);
void set_rotate_angle(double);
void set_rotate_origin(double *);
int i, j;
set_rotate_axis(axis);
set_rotate_angle(phi);
set_rotate_origin(NULL);
for (i = 0; i < no_atoms; i++)
{
for (j = 0; j < MAX_VECTORS_PER_ATOM; j++)
{
if ((atoms[i].has_vector > j) && (atoms[i].edit == 1))
{
rotate (atoms[i].v[j]);
}
}
}
}
/* General purpose routines which rotate a vector relative to some
origin about an axis by a certain angle */
/* The relative origin */
static Boolean ignore_rotate_origin = 0;
static double rotate_origin[3];
/* Local axis variables */
static double rotate_axis_l[3], rotate_axis_m[3], rotate_axis_n[3];
/* The angle by which the vector will be rotated */
static double rotate_angle, sina, cosa;
/* Public routines to set the above static variables */
void
set_rotate_origin(double *origin)
{
if(origin != NULL)
{
ignore_rotate_origin = 0;
rotate_origin[0] = origin[0];
rotate_origin[1] = origin[1];
rotate_origin[2] = origin[2];
}
else
{
ignore_rotate_origin = 1;
}
}
void
set_rotate_axis(double *axis)
{
void normalize_vec(double *);
void vector_product(double *, double *, double *);
int i;
/* Set up local axis frame */
/* rotate_axis_n is parallel to rotate_axis */
for(i = 0; i < 3; i++)
{
rotate_axis_n[i] = axis[i];
}
normalize_vec(rotate_axis_n);
/* rotate_axis_l is perpendicular to rotate_axis_n and lies in the
001 plane */
if(fabs(rotate_axis_n[2]) == 1.0)
{
rotate_axis_l[0] = 1.0; /* Arbitrary */
rotate_axis_l[1] = 0.0;
rotate_axis_l[2] = 0.0;
}
else
{
rotate_axis_l[0] = rotate_axis_n[1];
rotate_axis_l[1] = -rotate_axis_n[0];
rotate_axis_l[2] = 0.0;
}
normalize_vec(rotate_axis_l);
/* m is perpendicular to l and n */
vector_product(rotate_axis_m, rotate_axis_n, rotate_axis_l);
}
void
set_rotate_angle(double angle)
{
rotate_angle = angle;
sina = sin(rotate_angle); /* sin of angle */
cosa = cos(rotate_angle); /* cos of angle */
}
/* The actually function to do the rotation -- pass pointer to a
double foo[3] type variable */
void
rotate(double *v)
{
double dot_product(double *, double *);
int i;
double a, b, c, ap, bp;
/* Consider a rotation of vector v about an axis (l, m, n):
v = a l + b m + c n --- ie vector in local axis frame
rotate about n (local z) by angle p => rotation matrix given by:
/ cos(phi) sin(phi) 0 \
M = | -sin(phi) cos(phi) 0 |
\ 0 0 1 /
*/
/* If rotate_origin is not NULL move the vector */
if(ignore_rotate_origin == 0)
{
for(i = 0; i < 3; i++)
{
v[i] -= rotate_origin[i];
}
}
/* decompose vector into components parallel to l, m and n which we
label a, b and c */
a = dot_product(v, rotate_axis_l);
b = dot_product(v, rotate_axis_m);
c = dot_product(v, rotate_axis_n);
/* Now the rotation about n */
ap = ((a * cosa) + (b * sina));
bp = ((b * cosa) - (a * sina));
/* Work out what new v is */
a = ap; b = bp;
for(i = 0; i < 3; i++)
{
v[i] = ((a * rotate_axis_l[i]) +
(b * rotate_axis_m[i]) +
(c * rotate_axis_n[i]));
}
/* If rotate_origin is not NULL move the vector */
if(ignore_rotate_origin == 0)
{
for(i = 0; i < 3; i++)
{
v[i] += rotate_origin[i];
}
}
}
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