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/* Read a CASTEP .chdiff file
*
* Cope with either endianness
*
* Much code in common with esp_read.c -- these should really be combined
*/
/* Copyright (c) 2008 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 "c2xsf.h"
static void reverse4(void *data){
/* reverse endian a single 4 byte int */
int out;
char *p1,*p2;
p1=(char*)data;
p2=((char*)&out)+3;
*(p2--)=*(p1++);
*(p2--)=*(p1++);
*(p2--)=*(p1++);
*p2=*p1;
*((int*)data)=out;
}
static void reverse8n(double *data, int n){
/* reverse endian n words of 8 byte data */
int i;
double out;
char *p1,*p2;
for(i=0;i<n;i++){
p1=(char*)(data+i);
p2=(char*)&out;
p2=p2+7;
*(p2--)=*(p1++);
*(p2--)=*(p1++);
*(p2--)=*(p1++);
*(p2--)=*(p1++);
*(p2--)=*(p1++);
*(p2--)=*(p1++);
*(p2--)=*(p1++);
*(p2--)=*(p1++);
*(data+i)=out;
}
}
void chdiff_read(FILE* infile, struct grid *gptr){
int endian,tmp,i,j,k;
int fft[3];
double *column,*dptr1,*dptr2;
if (debug>2) fprintf(stderr,"chdiff_read called\n");
endian=0; /* Keep compiler quiet */
fread(&tmp,4,1,infile);
/* The first record is of length 12. Being Fortran, the first
* item will therefore be an integer, 4 bytes, of value 12. If we
* have an endian problem, we will see this as an integer of value
* 12*(1<<24)
*/
if (tmp==12) endian=0;
else if (tmp==12*(1<<24)) endian=1;
else error_exit("Not a .chdiff file");
fread(fft,12,1,infile);
if (endian) {reverse4(fft);reverse4(fft+1);reverse4(fft+2);}
if (debug>1) fprintf(stderr,"Grid of %dx%dx%d in .chdiff\n",fft[0],
fft[1],fft[2]);
fseek(infile,4,SEEK_CUR);
/* Set up grid to receive data */
gptr->next=malloc(sizeof(struct grid));
if (!gptr->next) error_exit("Malloc error for struct grid");
gptr->next->next=NULL;
gptr->next->data=NULL;
gptr->name="Density_diff";
for(i=0;i<3;i++) gptr->size[i]=fft[i];
gptr->data=malloc(8*fft[0]*fft[1]*fft[2]);
if (!gptr->data) error_exit("Malloc error for chdiff data grid");
/* The data will be presented in columns of complexes */
column=malloc(16*fft[2]);
if (!column) error_exit("Malloc error for chdiff column");
fread(&tmp,4,1,infile);
if (endian) reverse4(&tmp);
if (tmp!=16*fft[2]+8) error_exit("Error reading .chdiff file");
while(tmp==16*fft[2]+8){
fread(&i,4,1,infile);
if (endian) reverse4(&i);
fread(&j,4,1,infile);
if (endian) reverse4(&j);
fread(column,16*fft[2],1,infile);
if (endian) reverse8n(column,2*fft[2]);
/* Copy the complex column into our real grid, at specified location */
dptr1=gptr->data+((i-1)*fft[1]+(j-1))*fft[2];
dptr2=column;
for(k=0;k<fft[2];k++){*dptr1++=*dptr2; dptr2+=2;}
fseek(infile,4,SEEK_CUR);
if (fread(&tmp,4,1,infile)==0) break;
if (endian) reverse4(&tmp) ;
if (tmp!=16*fft[2]+8) error_exit("Error reading .chdiff file");
}
free(column);
}
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