1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
|
/*
gdpc - a program for visualising molecular dynamic simulations
Copyright (C) 2000 Jonas Frantz
This file is part of gdpc.
gdpc 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.
gdpc 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
Authors email : jonas.frantz@helsinki.fi
*/
#include <gtk/gtk.h>
#include <stdio.h>
#include "parameters.h"
/************************************************************************/
/* This function is used to swap to atoms with each other. */
/************************************************************************/
void swap3(struct xyzstruc *coords, gint i, gint j)
{
double tmp;
gint tmp2;
tmp = coords[i].xcoord;
coords[i].xcoord = coords[j].xcoord;
coords[j].xcoord = tmp;
tmp = coords[i].ycoord;
coords[i].ycoord = coords[j].ycoord;
coords[j].ycoord = tmp;
tmp = coords[i].zcoord;
coords[i].zcoord = coords[j].zcoord;
coords[j].zcoord = tmp;
tmp2 = coords[i].index;
coords[i].index = coords[j].index;
coords[j].index = tmp2;
tmp2 = coords[i].atype;
coords[i].atype = coords[j].atype;
coords[j].atype = tmp2;
}
/************************************************************************/
/* This function is used to compare two atoms coordinates to each other.*/
/************************************************************************/
gint compare3(struct xyzstruc *coords,gint i,gint j)
{
if (coords[i].zcoord < coords[j].zcoord) return (-1);
else if (coords[i].zcoord > coords[j].zcoord) return (1);
else {
if (coords[i].ycoord < coords[j].ycoord) return (-1);
else if (coords[i].ycoord > coords[j].ycoord) return (1);
else {
if (coords[i].xcoord < coords[j].xcoord) return (-1);
else if (coords[i].xcoord > coords[j].xcoord) return (1);
else return (0);
}
}
}
/************************************************************************/
/* This sorting function is a copy of the example in K&R C programming */
/* 2nd ed. page 120. Some sort of quicksort. */
/* It is used to sort the atoms by x,y and z coordinates. */
/************************************************************************/
void sortatoms(struct xyzstruc *coords, gint left, gint right, gboolean sort)
{
gint i,last;
if (left>=right) return;
swap3(coords, left, (left+right)/2);
last = left;
for (i=left+1;i<=right;i++)
if (sort==1) {
if (compare3(coords,i,left)<0) swap3(coords, ++last, i);
}
else {
if (compare3(coords,i,left)>0) swap3(coords, ++last, i);
}
swap3(coords, left, last);
sortatoms(coords, left, last-1, sort);
sortatoms(coords, last+1, right, sort);
}
|
