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/*******************************************************************************
* *
* Viewmol *
* *
* M I L L E R . C *
* *
* Copyright (c) Joerg-R. Hill, October 2003 *
* *
********************************************************************************
*
* $Id: miller.c,v 1.2 2003/11/07 11:06:56 jrh Exp $
* $Log: miller.c,v $
* Revision 1.2 2003/11/07 11:06:56 jrh
* Release 2.4
*
* Revision 1.1 2000/12/10 15:11:39 jrh
* Initial revision
*
*
*/
#include<math.h>
#include<stdio.h>
#include<string.h>
#include "viewmol.h"
void millerPlane(void);
extern void fractionalToCartesian(struct ATOM *, double, double, double, double,
double, double, struct MOLECULE *, int, int);
extern double bondLength(struct ATOM *, int, int);
extern double bondAngle(struct ATOM *, int, int, int);
extern void *getmem(size_t, size_t);
extern struct WINDOW windows[];
extern struct MOLECULE *molecules;
extern struct ELEMENT *elements;
extern int ne;
/* need to delete added atoms once Miller plane display has been disabled */
void millerPlane(void)
{
struct MOLECULE *mol;
struct ELEMENT *mp=NULL;
double sx=0.0, sy=0.0, sz=0.0;
int n;
register int i, j, k;
if (windows[VIEWER].set < 0)
mol=&molecules[0];
else
mol=&molecules[windows[VIEWER].set];
if (mol->unitcell)
{
for (i=0; i<ne; i++)
{
if (!strncmp(elements[i].symbol, "Mp", 2))
{
mp=&elements[i];
break;
}
}
if (mol->unitcell->nmiller == 0)
{
mol->unitcell->np=4;
mol->unitcell->millerPlanes=(struct ATOM *)getmem((size_t)mol->unitcell->np,
sizeof(struct ATOM));
}
n=0;
for (i=0; i<3; i++)
{
if (mol->unitcell->miller[i] != 0)
{
mol->unitcell->millerPlanes[n].x=0.0;
mol->unitcell->millerPlanes[n].y=0.0;
mol->unitcell->millerPlanes[n].z=0.0;
mol->unitcell->millerPlanes[n].element=mp;
switch (i)
{
case 0: mol->unitcell->millerPlanes[n].x=1.0/(double)(mol->unitcell->miller[i]);
break;
case 1: mol->unitcell->millerPlanes[n].y=1.0/(double)(mol->unitcell->miller[i]);
break;
case 2: mol->unitcell->millerPlanes[n].z=1.0/(double)(mol->unitcell->miller[i]);
break;
}
n++;
}
}
for (i=0; i<3; i++)
{
j=n;
if (mol->unitcell->miller[i] == 0)
{
for (k=n-1; k>=0; k--)
{
mol->unitcell->millerPlanes[j].x=mol->unitcell->millerPlanes[k].x;
mol->unitcell->millerPlanes[j].y=mol->unitcell->millerPlanes[k].y;
mol->unitcell->millerPlanes[j].z=mol->unitcell->millerPlanes[k].z;
mol->unitcell->millerPlanes[j].element=mp;
switch (i)
{
case 0: mol->unitcell->millerPlanes[j].x+=1.0;
break;
case 1: mol->unitcell->millerPlanes[j].y+=1.0;
break;
case 2: mol->unitcell->millerPlanes[j].z+=1.0;
break;
}
j++;
}
}
n=j;
}
for (i=n-1; i>=0; i--)
{
if (mol->unitcell->millerPlanes[i].x < 0.0) sx=1.0;
if (mol->unitcell->millerPlanes[i].y < 0.0) sy=1.0;
if (mol->unitcell->millerPlanes[i].z < 0.0) sz=1.0;
}
for (i=n-1; i>=0; i--)
{
mol->unitcell->millerPlanes[i].x+=sx;
mol->unitcell->millerPlanes[i].y+=sy;
mol->unitcell->millerPlanes[i].z+=sz;
}
mol->unitcell->nmiller=n;
fractionalToCartesian(mol->unitcell->millerPlanes, mol->unitcell->a,
mol->unitcell->b, mol->unitcell->c, mol->unitcell->alpha,
mol->unitcell->beta, mol->unitcell->gamma, NULL, 0, n);
j=0;
for (i=0; i<n; i++)
{
mol->unitcell->millerPlanes[i].x+=mol->unitcell->corners[0].x;
mol->unitcell->millerPlanes[i].y+=mol->unitcell->corners[0].y;
mol->unitcell->millerPlanes[i].z+=mol->unitcell->corners[0].z;
/* printf("%f %f %f\n", mol->unitcell->millerPlanes[i].x, mol->unitcell->millerPlanes[i].y,
mol->unitcell->millerPlanes[i].z); */
}
}
}
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