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/* Read a tiny subset of .dx files, hoping to read c2x's output,
* and APBS/VMD .dx files */
/* MJR 12/2020 */
#include<stdio.h>
#include<stdlib.h>
#include<string.h>
#include<ctype.h>
#include "c2xsf.h"
#define LINE_SIZE 132
void dx_read(FILE* infile,struct unit_cell *c, struct grid *gptr){
double origin[3],delta[3][3];
int i,j,ndata,have_axes;
char line[LINE_SIZE+1],*cptr,*cptr2;
gptr=grid_new(gptr);
ndata=have_axes=0;
while((ndata==0)||(have_axes==0)){
if (!fgets(line,LINE_SIZE+1,infile))
error_exit("read error");
cptr=line;
while(isspace(*cptr)) cptr++;
if (*cptr=='#') continue;
if (*cptr==0) continue;
if (strncmp(cptr,"object",5)){
if (debug>1) fprintf(stderr,"Ignoring %s\n",line);
continue;
}
cptr=strstr(cptr,"class");
if (!cptr) error_exit("object with no class");
cptr+=5;
while(isspace(*cptr)) cptr++;
/* Now we need to process different objects */
if (!(strncmp(cptr,"array",5))){ /* the data */
cptr2=strstr(cptr,"items");
if (!cptr2) error_exit("Failed to find item count for array");
cptr2+=5;
sscanf(cptr2,"%d",&ndata);
cptr2=strstr(cptr2,"data follows");
if (!cptr2) error_exit("Failed to find array data");
gptr->data=malloc(ndata*sizeof(double));
if (!gptr->data) error_exit("malloc error for data");
for(i=0;i<ndata;i++)
if (fscanf(infile,"%lf",gptr->data+i)!=1)
error_exit("error reading array data");
}
else if (!(strncmp(cptr,"gridconnections",15))){
continue;
}
else if (!(strncmp(cptr,"gridpositions",13))){
cptr+=13;
cptr=strstr(cptr,"counts");
if (!cptr) error_exit("failed to find gridposition counts");
cptr+=6;
if (sscanf(cptr,"%d %d %d",gptr->size,gptr->size+1,gptr->size+2)!=3)
error_exit("failed to parse counts");
fgets(line,LINE_SIZE+1,infile);
cptr=line;
while(isspace(*cptr)) cptr++;
if (strncmp(cptr,"origin",6))
error_exit("Failed to find origin");
cptr+=6;
if (sscanf(cptr,"%lf %lf %lf",origin,origin+1,origin+2)!=3)
error_exit("Failed to parse origin");
for(i=0;i<3;i++){
fgets(line,LINE_SIZE+1,infile);
cptr=line;
while(isspace(*cptr)) cptr++;
if (strncmp(cptr,"delta",5))
error_exit("Failed to find deltas");
cptr+=5;
if (sscanf(cptr,"%lf %lf %lf",
&(delta[i][0]),&(delta[i][1]),&(delta[i][2]))!=3)
error_exit("Failed to parse deltas");
}
have_axes=1;
}
}
/* This follows from the bizarre fixed format of VMD/APBS */
if (fgets(line,LINE_SIZE+1,infile)){
cptr=line;
while(isspace(*cptr)) cptr++;
while (*cptr==0) {
if (!fgets(line,LINE_SIZE+1,infile)) break;
cptr=line;
while(isspace(*cptr)) cptr++;
}
if (!strncmp(cptr,"object ",7)){
cptr+=7;
while(isspace(*cptr)) cptr++;
if ((strstr(cptr,"class"))&&(strstr(cptr,"field"))&&(*cptr=='"')){
cptr++;
cptr2=strchr(cptr,'"');
if (cptr2){
*cptr2=0;
gptr->name=malloc((cptr2-cptr)+1);
if (!gptr->name) error_exit("malloc error for grid name");
strcpy(gptr->name,cptr);
}
}
}
}
if (ndata!=gptr->size[0]*gptr->size[1]*gptr->size[2]){
fprintf(stderr,"Error: expected grid of %dx%dx%d=%d points,"
" found %d points\n",
gptr->size[0],gptr->size[1],gptr->size[2],
gptr->size[0]*gptr->size[1]*gptr->size[2],ndata);
exit(1);
}
c->basis=malloc(9*sizeof(double));
if(!c->basis) error_exit("malloc error for basis");
for(i=0;i<3;i++)
for(j=0;j<3;j++)
c->basis[i][j]=delta[i][j]*gptr->size[i];
real2rec(c);
if ((origin[0]!=0)||(origin[1]!=0)||(origin[2]!=0)){
gptr->origin_abs=malloc(3*sizeof(double));
if (!gptr->origin_abs) error_exit("mallock error");
for(i=0;i<3;i++)
gptr->origin_abs[i]=origin[i];
}
}
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