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
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
|
/* Read data set from a .cube file */
/* Copyright (c) 2014, 2018 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<stdlib.h> /* malloc */
#include<string.h>
#include "c2xsf.h"
#define LINE_SIZE 100
void cube_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct grid *gptr){
static char buffer[LINE_SIZE+1];
char *ptr;
int i,j,n;
double x,y,z,t[3],scale;
if (debug>2) fprintf(stderr,"cube_read called\n");
fgets(buffer,LINE_SIZE,infile);
/* Was the title more than spaces and an end-of-line? */
ptr=buffer;
while((*ptr==' ')||(*ptr=='\n')) ptr++;
if (*ptr){
m->title=malloc(strlen(buffer)+1);
if (!m->title) error_exit("Malloc error for title in cube_read()");
strcpy(m->title,buffer);
/* Remove newline */
m->title[strlen(m->title)-1]=0;
}
fgets(buffer,LINE_SIZE,infile);
fgets(buffer,LINE_SIZE,infile);
if (sscanf(buffer,"%d %lf %lf %lf",&n,&x,&y,&z)!=4)
error_exit("Scan error 3rd line");
if ((n<=0)||(x!=0)||(y!=0)||(z!=0))
error_exit("Unexpected data 3rd line");
if (!(c->basis=malloc(72)))
error_exit("Malloc error in cube_read for c->basis");
if (gptr->next) gptr=gptr->next;
gptr->next=malloc(sizeof(struct grid));
if (!gptr->next) error_exit("Malloc error for struct grid");
gptr->next->next=NULL;
gptr->next->data=NULL;
for(i=0;i<3;i++){
fgets(buffer,LINE_SIZE,infile);
if (sscanf(buffer,"%d %lf %lf %lf",gptr->size+i,t,t+1,t+2)!=4)
error_exit("Scan error in grid description");
for(j=0;j<3;j++) c->basis[i][j]=t[j]*gptr->size[i]*BOHR;
}
if(!(m->atoms=malloc(n*sizeof(struct atom))))
error_exit("Malloc error in cube_read for atoms");
m->n=n;
init_atoms(m->atoms,n);
for(i=0;i<n;i++){
fgets(buffer,LINE_SIZE,infile);
if (sscanf(buffer,"%d %lf %lf %lf %lf",&(m->atoms[i].atno),
&(m->atoms[i].chg),t,t+1,t+2)!=5)
error_exit("Scan error in atom description");
for(j=0;j<3;j++) m->atoms[i].abs[j]=t[j]*BOHR;
}
real2rec(c);
addfrac(m->atoms,m->n,c->recip);
if(!(gptr->data=malloc(gptr->size[0]*gptr->size[1]*
gptr->size[2]*sizeof(double))))
error_exit("Malloc error in cube_read for grid data");
n=0;
scale=1/(BOHR*BOHR*BOHR);
for(i=0;i<gptr->size[0]*gptr->size[1]*gptr->size[2];i++){
if (fscanf(infile,"%lf",gptr->data+i)!=1){n=1;break;}
if (flags&DE_AU) gptr->data[i]*=scale;
}
if (n) error_exit("Read error for grid data");
/* Discard volumetic data if it is a dummy single point of zero set */
if ((gptr->size[0]==1)&&(gptr->size[1]==1)&&(gptr->size[2]==1)&&
(*gptr->data==0)){
free(gptr->data);
}
else
gptr->name="Density";
}
|
