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/* Read data set from a .cube file */
/* Copyright (c) 2014--2023 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 200
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,comps,mo;
long size;
double x,y,z,t[3],scale;
mo=0;
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);
/* Was the property description more than spaces and an end-of-line? */
ptr=buffer;
while((*ptr==' ')||(*ptr=='\n')) ptr++;
if (*ptr){
gptr->name=malloc(strlen(buffer)+1);
if (!gptr->name) error_exit("Malloc error for title in cube_read()");
strcpy(gptr->name,buffer);
/* Remove newline */
gptr->name[strlen(gptr->name)-1]=0;
}
fgets(buffer,LINE_SIZE,infile);
i=sscanf(buffer,"%d %lf %lf %lf %d",&n,&x,&y,&z,&comps);
if (i==4){
comps=1;
i=5;
}
if (i!=5)
error_exit("Scan error 3rd line");
if (n<0){
n=-n;
mo=1;
}
if ((comps!=1)&&(comps!=3))
error_exit("Only cube files with one or three components"
" per voxel supported");
if ((n<0)||(x!=0)||(y!=0)||(z!=0))
error_exit("Unexpected data 3rd line");
if (!(c->basis=malloc(9*sizeof(double))))
error_exit("Malloc error in cube_read for c->basis");
gptr=grid_new(gptr);
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;
}
real2rec(c);
if (n>0){
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;
}
addfrac(m->atoms,m->n,c->recip);
}
size=gptr->size[0]*gptr->size[1]*gptr->size[2];
if (size==0) return;
if (mo) fgets(buffer,LINE_SIZE,infile);
gptr->comps=comps;
if(!(gptr->data=malloc(comps*size*sizeof(double))))
error_exit("Malloc error in cube_read for grid data");
n=0;
scale=1/(BOHR*BOHR*BOHR);
for(i=0;i<size;i++){
for(j=0;j<comps;j++){
if (fscanf(infile,"%lf",gptr->data+i+j*size)!=1){n=1;break;}
if (flags&DE_AU) gptr->data[i+j*size]*=scale;
}
if (n) break;
}
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)&&(comps==1)){
free(gptr->data);
gptr->data=NULL;
gptr->size[0]=gptr->size[1]=gptr->size[2]=0;
}
else
if (!gptr->name) gptr->name="Density";
}
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