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/* Write an xplor file, charge density only */
/* 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/
*/
/* Some programs (pymol) are very fussy about the precise format statements
*
*/
/* The xplor file format is:
*
* Blank line
* I8 ntitles (must be >0)
* ntitles lines of text as titles
* 9I8 na,amin,amax,nb,bmin,bmax,nc,cmin,cmax
* 6E12.5 a,b,c,alpha,beta,gamma (Angstroms and degrees)
* ZYX precisely those three characters
* do c=cmin,cmax
* I8 section number (1..nc ?)
* 6E12.5 ((map(a,b,c),a=amin,amax),b=bmin,bmax)
* enddo
*
* The stupid thing has a grid offset of half a grid cell compared to
* anyone else's idea of sanity. So we have an option to shift all
* atoms by this amount, rather than using inexact grid interpolation
* schemes
*/
#include<stdio.h>
#include<stdlib.h>
#include "c2xsf.h"
void xplor_write(FILE* outfile, struct unit_cell *c, struct contents *m,
struct grid *g){
int i,j,k;
double *dptr1,*dptr2,abc[6];
if(!g->data) error_exit("Xplor output requested, but no grid data");
fprintf(outfile,"\n 1 !NTITLE\n%s\n",g->name);
fprintf(outfile," %7d %7d %7d %7d %7d %7d %7d %7d %7d\n",
g->size[0],0,g->size[0]-1,
g->size[1],0,g->size[1]-1,
g->size[2],0,g->size[2]-1);
cart2abc(c,m,abc,NULL,1);
fprintf(outfile," %11f %11f %11f %11f %11f %11f\n",abc[0],abc[1],abc[2],
abc[3],abc[4],abc[5]);
fprintf(outfile,"ZYX\n");
dptr2=g->data;
for(k=0;k<g->size[2];k++){
fprintf(outfile,"%d\n",k+1);
for(j=0;j<g->size[1];j++){
dptr1=dptr2+k+j*g->size[2]; ;
for(i=0;i<g->size[0];i++)
fprintf(outfile,"%f\n",*(dptr1+i*g->size[1]*g->size[2]));
}
}
}
void xplor_fudge(struct unit_cell *c, struct contents *m, struct grid *g){
double sx,sy,sz;
int i;
if((g->size[0]==0)||(g->size[1]==0)||(g->size[2]==0))
error_exit("Shift of half grid cell requested, but no grid found.");
if (debug>0) fprintf(stderr,"Shifting by half grid cell as requested\n");
sx=0.5/g->size[0];
sy=0.5/g->size[1];
sz=0.5/g->size[2];
for(i=0;i<m->n;i++){
m->atoms[i].frac[0]+=sx;
m->atoms[i].frac[1]+=sy;
m->atoms[i].frac[2]+=sz;
}
addabs(m->atoms,m->n,c->basis);
}
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