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
|
/* Produce output in the form of python's ASE Atoms class */
/* Copyright (c) 2017 MJ Rutter
*
* This program 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 3
* of the Licence, or (at your option) any later version.
*
* This program 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, see http://www.gnu.org/licenses/
*/
#include<stdio.h>
#include "c2xsf.h"
/* Type 'a' -- use ASE module explicitly
* 'd' -- write dictionary compatible with
*
* from ase import Atoms
* import foo
* st=Atoms(**foo.structure)
*/
void py_write(FILE* outfile, struct unit_cell *c, struct contents *m,
char type){
int i;
char *fmt1,*fmt2,*fmt3;
if(flags&HIPREC){
fmt1="[(%.15f,%.15f,%.15f),\n"
" (%.15f,%.15f,%.15f),\n"
" (%.15f,%.15f,%.15f)],\n";
fmt2=" (%.15f,%.15f,%.15f),\n";
fmt3=" (%.15f,%.15f,%.15f)],\n";
}
else{
fmt1="[(%f,%f,%f),\n"
" (%f,%f,%f),\n"
" (%f,%f,%f)],\n";
fmt2=" (%f,%f,%f),\n";
fmt3=" (%f,%f,%f)],\n";
}
if (m->title)
fprintf(outfile,"# %s\n",m->title);
if (type=='a') fprintf(outfile,"from ase import Atoms\n");
if (type=='a') fprintf(outfile,"structure = Atoms(cell=");
else if (type=='d') fprintf(outfile,"structure = {'cell':");
fprintf(outfile,fmt1,
c->basis[0][0],c->basis[0][1],c->basis[0][2],
c->basis[1][0],c->basis[1][1],c->basis[1][2],
c->basis[2][0],c->basis[2][1],c->basis[2][2]);
if (type=='a') fprintf(outfile," symbols=[");
else if (type=='d') fprintf(outfile," 'symbols':[");
for(i=0;i<m->n-1;i++)
fprintf(outfile,"'%s',",atno2sym(m->atoms[i].atno));
fprintf(outfile,"'%s'],\n",atno2sym(m->atoms[m->n-1].atno));
if (type=='a') fprintf(outfile," scaled_positions=[\n");
else if (type=='d') fprintf(outfile," 'scaled_positions':[\n");
for(i=0;i<m->n-1;i++)
fprintf(outfile,fmt2,m->atoms[i].frac[0],
m->atoms[i].frac[1],m->atoms[i].frac[2]);
i=m->n-1;
fprintf(outfile,fmt3,m->atoms[i].frac[0],
m->atoms[i].frac[1],m->atoms[i].frac[2]);
if (type=='a') fprintf(outfile," pbc=True)\n");
else if (type=='d') fprintf(outfile," 'pbc':True}\n");
}
|
