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/*******************************************************************************
* *
* Viewmol *
* *
* M I L L E R . C *
* *
* Copyright (c) Joerg-R. Hill, December 2000 *
* *
********************************************************************************
*
* $Id: miller.c,v 1.1 2000/12/10 15:11:39 jrh Exp $
* $Log: miller.c,v $
* 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(double, double, double, double, double, double, int, int, int);
extern double bondLength(struct MOLECULE *, int, int);
extern double bondAngle(struct MOLECULE *, int, int, int);
extern void *expmem(void *, 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 a, b, c, alpha, beta, gamma;
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->existsUnitCell)
{
n=mol->na-mol->nmiller-8;
a=bondLength(mol, n, n+1);
b=bondLength(mol, n, n+2);
c=bondLength(mol, n, n+3);
alpha=bondAngle(mol, n+2, n, n+3);
beta=bondAngle(mol, n+1, n, n+3);
gamma=bondAngle(mol, n+1, n, n+2);
for (i=0; i<ne; i++)
{
if (!strncmp(elements[i].symbol, "Mp", 2))
{
mp=&elements[i];
break;
}
}
n=mol->na;
if (mol->nmiller == 0)
{
mol->atoms=(struct ATOM *)expmem((void *)mol->atoms, (size_t)(n+4),
sizeof(struct ATOM));
}
else
{
n-=mol->nmiller;
mol->na-=mol->nmiller;
}
for (i=0; i<3; i++)
{
if (mol->miller[i] != 0)
{
mol->atoms[n].x=0.0;
mol->atoms[n].y=0.0;
mol->atoms[n].z=0.0;
mol->atoms[n].element=mp;
strncpy(mol->atoms[n].name, "Mp", 8);
switch (i)
{
case 0: mol->atoms[n].x=1.0/(double)(mol->miller[i]);
break;
case 1: mol->atoms[n].y=1.0/(double)(mol->miller[i]);
break;
case 2: mol->atoms[n].z=1.0/(double)(mol->miller[i]);
break;
}
n++;
}
}
for (i=0; i<3; i++)
{
j=n;
if (mol->miller[i] == 0)
{
for (k=n-1; k>=mol->na; k--)
{
mol->atoms[j].x=mol->atoms[k].x;
mol->atoms[j].y=mol->atoms[k].y;
mol->atoms[j].z=mol->atoms[k].z;
mol->atoms[j].element=mp;
strncpy(mol->atoms[j].name, "Mp", 8);
switch (i)
{
case 0: mol->atoms[j].x+=1.0;
break;
case 1: mol->atoms[j].y+=1.0;
break;
case 2: mol->atoms[j].z+=1.0;
break;
}
j++;
}
}
n=j;
}
for (i=n-1; i>=mol->na; i--)
{
if (mol->atoms[i].x < 0.0) sx=1.0;
if (mol->atoms[i].y < 0.0) sy=1.0;
if (mol->atoms[i].z < 0.0) sz=1.0;
}
for (i=n-1; i>=mol->na; i--)
{
mol->atoms[i].x+=sx;
mol->atoms[i].y+=sy;
mol->atoms[i].z+=sz;
}
mol->nmiller=n-mol->na;
fractionalToCartesian(a, b, c, alpha, beta, gamma, FALSE, mol->na, n);
j=mol->na-8;
for (i=mol->na; i<n; i++)
{
mol->atoms[i].x+=mol->atoms[j].x;
mol->atoms[i].y+=mol->atoms[j].y;
mol->atoms[i].z+=mol->atoms[j].z;
/* printf("%f %f %f\n", mol->atoms[i].x, mol->atoms[i].y, mol->atoms[i].z); */
}
mol->na=n;
mol->atoms=(struct ATOM *)expmem((void *)mol->atoms, (size_t)mol->na,
sizeof(struct ATOM));
}
}
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