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/*******************************************************************************
* *
* Viewmol *
* *
* D I S T O R T . C *
* *
* Copyright (c) Joerg-R. Hill, December 2000 *
* *
********************************************************************************
*
* $Id: distort.c,v 1.5 2000/12/10 15:04:51 jrh Exp $
* $Log: distort.c,v $
* Revision 1.5 2000/12/10 15:04:51 jrh
* Release 2.3
*
* Revision 1.4 1999/05/24 01:25:08 jrh
* Release 2.2.1
*
* Revision 1.3 1999/02/07 21:46:57 jrh
* Release 2.2
*
* Revision 1.2 1998/01/26 00:47:24 jrh
* Release 2.1
*
* Revision 1.1 1996/12/10 18:40:16 jrh
* Initial revision
*
*/
#include<stdlib.h>
#include "viewmol.h"
#include "dialog.h"
extern struct MOLECULE *molecules;
extern struct WINDOW windows[];
void distortGeometry(double);
extern int calcInternal(struct MOLECULE *, int);
extern int ninternal;
void distortGeometry(double factor)
{
struct MOLECULE *mol;
int mode;
register int i, l, n;
mol=&molecules[windows[SPECTRUM].set];
mode=mol->mode;
if (mode != -1)
{
n=mol->na;
if (mol->existsUnitCell) n-=8;
for (i=0; i<n; i++)
{
l=3*mol->atoms[i].ref;
mol->atoms[i].x+=factor*mol->cnm[mode+mol->nmodes*l];
mol->atoms[i].y+=factor*mol->cnm[mode+mol->nmodes*(l+1)];
mol->atoms[i].z+=factor*mol->cnm[mode+mol->nmodes*(l+2)];
l+=3;
}
for (i=0; i<mol->ninternal; i++)
(void)calcInternal(mol, i);
}
}
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