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
|
/*******************************************************************************
* *
* Viewmol *
* *
* N O R M O D . C *
* *
* Copyright (c) Joerg-R. Hill, December 2000 *
* *
********************************************************************************
*
* $Id: normod.c,v 1.5 2000/12/10 15:13:19 jrh Exp $
* $Log: normod.c,v $
* Revision 1.5 2000/12/10 15:13:19 jrh
* Release 2.3
*
* Revision 1.4 1999/05/24 01:26:49 jrh
* Release 2.2.1
*
* Revision 1.3 1999/02/07 21:53:50 jrh
* Release 2.2
*
* Revision 1.2 1998/01/26 00:48:55 jrh
* Release 2.1
*
* Revision 1.1 1996/12/10 18:42:41 jrh
* Initial revision
*
*/
#include<X11/Intrinsic.h>
#include "viewmol.h"
extern void redraw(int);
extern int calcInternal(struct MOLECULE *, int);
extern struct MOLECULE *molecules;
extern double amplitude;
extern int nmolecule;
Boolean normalMode(XtPointer data)
{
static int j=1, k=0;
double fac;
int imol, mode;
register int i, l, n;
/*if ((int)data == 1)
{
j=1;
k=0;
}*/
fac=(double)j*amplitude*0.05;
for (imol=0; imol<nmolecule; imol++)
{
n=molecules[imol].na;
mode=molecules[imol].mode;
if (mode != (-1))
{
if (molecules[imol].existsUnitCell) n-=8;
for (i=0; i<n; i++)
{
l=3*molecules[imol].atoms[i].ref;
molecules[imol].atoms[i].x+=fac*molecules[imol].cnm[mode+molecules[imol].nmodes*l];
molecules[imol].atoms[i].y+=fac*molecules[imol].cnm[mode+molecules[imol].nmodes*(l+1)];
molecules[imol].atoms[i].z+=fac*molecules[imol].cnm[mode+molecules[imol].nmodes*(l+2)];
}
for (i=0; i<molecules[imol].ninternal; i++)
(void)calcInternal(&molecules[imol], i);
}
}
if (j < 0) k--;
else k++;
if (abs(k) == 5) j=-j;
redraw(VIEWER);
return(False);
}
|
