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/* Someone will want CML output, even if I cannot imagine why.
* This might amuse him.
*/
/* Copyright (c) 2007 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> /* calloc */
#include "c2xsf.h"
extern int periodic_max_el;
void cml_write(FILE* outfile, struct unit_cell *c, struct contents *m){
int i,*n_in_el;
double abc[6];
n_in_el=calloc(periodic_max_el+1,sizeof(int));
if (!n_in_el) error_exit("Calloc error in cml_write");
fprintf(outfile,"<?xml version=\"1.0\"?>\n"
"<molecule xmlns=\"http://www.xml-cml.org/schema\">\n");
cart2abc(c,m,abc,NULL);
fprintf(outfile,
"<crystal xmlns:cmldict=\"http://www.xml-cml.org/dict/cmlDict\">\n");
fprintf(outfile," <scalar title=\"a\">%f</scalar>\n",abc[0]);
fprintf(outfile," <scalar title=\"b\">%f</scalar>\n",abc[1]);
fprintf(outfile," <scalar title=\"c\">%f</scalar>\n",abc[2]);
fprintf(outfile," <scalar title=\"alpha\">%f</scalar>\n",abc[3]);
fprintf(outfile," <scalar title=\"beta\">%f</scalar>\n",abc[4]);
fprintf(outfile," <scalar title=\"gamma\">%f</scalar>\n",abc[5]);
fprintf(outfile,"</crystal>\n");
fprintf(outfile,"<atomArray>\n");
for(i=0;i<m->n;i++)
fprintf(outfile," <atom id=\"%s%d\" xFract=\"%f\" yFract=\"%f\""
" zFract=\"%f\" elementType=\"%s\"/>\n",atno2sym(m->atoms[i].atno),
++n_in_el[min(m->atoms[i].atno,periodic_max_el)],
m->atoms[i].frac[0],m->atoms[i].frac[1],m->atoms[i].frac[2],
atno2sym(m->atoms[i].atno));
fprintf(outfile,"</atomArray>\n");
fprintf(outfile,"</molecule>\n");
free(n_in_el);
}
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