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/* Write an xyz or extended xyz format file */
/* Copyright (c) 2007, 2018-2020 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/
*/
/* Each frame has the format of
* NATOMS
* Comment line
* Atomic symbol x y z (repeated natoms times)
*
* if ALT_OUT set, write an extended xyz format
*/
#include<stdio.h>
#include<stdlib.h>
#include "c2xsf.h"
void xyz_write(FILE* outfile, struct unit_cell *c, struct contents *m,
struct time_series *ts){
int i;
char *fmt;
if ((ts)&&(ts->nsteps>1)){
if ((ts->nm<ts->nsteps)||(ts->nc<ts->nsteps)){
error_exit("Too few steps for atoms or cell. Aborting.\n");
}
if (!ts->m[0].title) ts->m[0].title=m->title;
if (!ts->m[0].dict) ts->m[0].dict=m->dict;
for(i=0;i<ts->nsteps;i++)
xyz_write(outfile,ts->cells+i,ts->m+i,NULL);
return;
}
if (flags&HIPREC)
fmt="%3s % 19.14f % 19.14f % 19.14f\n";
else
fmt="%3s % 14.8f % 14.8f % 14.8f\n";
fprintf(outfile,"%d\n",m->n);
if (flags&ALT_OUT){
#if 0
fprintf(outfile,"%%PBC\n");
#else
fprintf(outfile,"Lattice=\"");
for (i=0;i<3;i++)
fprintf(outfile,"%.8f %.8f %.8f%s",c->basis[i][0],c->basis[i][1],
c->basis[i][2],(i==2)?"":" ");
fprintf(outfile,"\" Properties=species:S:1:pos:R:3\n");
#endif
}
else if (m->title)
fprintf(outfile,"%s\n",m->title);
else{
if (dict_get(m->dict,"in_file"))
fprintf(outfile,"Converted from %s by c2x\n",
(char*)dict_get(m->dict,"in_file"));
else
fprintf(outfile,"\n");
}
for(i=0;i<m->n;i++)
fprintf(outfile,fmt,
atno2sym(m->atoms[i].atno),m->atoms[i].abs[0],
m->atoms[i].abs[1],m->atoms[i].abs[2]);
#if 0
if (flags&ALT_OUT){
fprintf(outfile,"\n");
for(i=0;i<3;i++){
fprintf(outfile,"Vector%d",i+1);
fprintf(outfile,fmt,"",c->basis[i][0],c->basis[i][1],c->basis[i][2]);
}
fprintf(outfile,"Offset ");
fprintf(outfile,fmt,"",0.0,0.0,0.0);
}
#endif
}
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