static void write_hconf_mtop(FILE *out,char *title,gmx_mtop_t *mtop,
int pr,
rvec *x,rvec *v,matrix box)
{
char format[100];
int i,resnr;
gmx_mtop_atomloop_all_t aloop;
t_atom *atom;
char *atomname,*resname;
bromacs(format,99);
fprintf (out,"%s\n",(title && title[0])?title:format);
fprintf (out,"%5d\n",mtop->natoms);
make_hconf_format(pr,v!=NULL,format);
aloop = gmx_mtop_atomloop_all_init(mtop);
while (gmx_mtop_atomloop_all_next(aloop,&i,&atom)) {
gmx_mtop_atomloop_all_names(aloop,&atomname,&resnr,&resname);
fprintf(out,"%5d%-5.5s%5.5s%5d",
(resnr+1)%100000,resname,atomname,(i+1)%100000);
/* next fprintf uses built format string */
if (v)
fprintf(out,format,
x[i][XX], x[i][YY], x[i][ZZ], v[i][XX],v[i][YY],v[i][ZZ]);
else
fprintf(out,format,
x[i][XX], x[i][YY], x[i][ZZ]);
}
write_hconf_box(out,pr,box);
fflush(out);
}
void write_hconf_indexed_p(FILE *out, const char *title, t_atoms *atoms,
int nx, const atom_id index[], int pr,
rvec *x, rvec *v, matrix box)
{
char resnm[6], nm[6], format[100];
int ai, i, resind, resnr;
bromacs(format, 99);
fprintf (out, "%s\n", (title && title[0]) ? title : format);
fprintf (out, "%5d\n", nx);
make_hconf_format(pr, v != NULL, format);
for (i = 0; (i < nx); i++)
{
ai = index[i];
resind = atoms->atom[ai].resind;
strncpy(resnm, " ??? ", sizeof(resnm)-1);
if (resind < atoms->nres)
{
strncpy(resnm, *atoms->resinfo[resind].name, sizeof(resnm)-1);
resnr = atoms->resinfo[resind].nr;
}
else
{
strncpy(resnm, " ??? ", sizeof(resnm)-1);
resnr = resind + 1;
}
if (atoms->atom)
{
strncpy(nm, *atoms->atomname[ai], sizeof(nm)-1);
}
else
{
strncpy(nm, " ??? ", sizeof(nm)-1);
}
fprintf(out, "%5d%-5.5s%5.5s%5d", resnr%100000, resnm, nm, (ai+1)%100000);
/* next fprintf uses built format string */
if (v)
{
fprintf(out, format,
x[ai][XX], x[ai][YY], x[ai][ZZ], v[ai][XX], v[ai][YY], v[ai][ZZ]);
}
else
{
fprintf(out, format,
x[ai][XX], x[ai][YY], x[ai][ZZ]);
}
}
write_hconf_box(out, pr, box);
fflush(out);
}
void write_hconf_indexed_p(FILE *out,char *title,t_atoms *atoms,
int nx,atom_id index[], int pr,
rvec *x,rvec *v,matrix box)
{
char resnm[6],nm[6],format[100];
int ai,i,resnr;
bromacs(format,99);
fprintf (out,"%s\n",(title && title[0])?title:format);
fprintf (out,"%5d\n",nx);
make_hconf_format(pr,v!=NULL,format);
for (i=0; (i<nx); i++) {
ai=index[i];
resnr=atoms->atom[ai].resnr;
strcpy(resnm," ??? ");
if (resnr < atoms->nres)
strcpy(resnm,*atoms->resname[resnr]);
if (atoms->atom)
strcpy(nm,*atoms->atomname[ai]);
else
strcpy(nm," ??? ");
fprintf(out,"%5d%-5.5s%5.5s%5d",(resnr+1)%100000,resnm,nm,(ai+1)%100000);
/* next fprintf uses built format string */
if (v)
fprintf(out,format,
x[ai][XX], x[ai][YY], x[ai][ZZ], v[ai][XX],v[ai][YY],v[ai][ZZ]);
else
fprintf(out,format,
x[ai][XX], x[ai][YY], x[ai][ZZ]);
}
write_hconf_box(out,pr,box);
fflush(out);
}
