void set_file(t_x11 *x11,t_manager *man,char *trajectory,char *status)
{
gmx_atomprop_t aps;
char buf[256],quote[256];
t_tpxheader sh;
t_atoms *at;
bool *bB;
int i,idum;
real rdum;
read_tpxheader(status,&sh,TRUE,NULL,NULL);
snew(man->ix,sh.natoms);
snew(man->zz,sh.natoms);
snew(man->col,sh.natoms);
snew(man->size,sh.natoms);
snew(man->vdw,sh.natoms);
snew(man->bLabel,sh.natoms);
snew(man->bVis,sh.natoms);
for(i=0; (i<sh.natoms); i++)
man->bVis[i]=FALSE;
man->bPbc=FALSE;
snew(man->szLab,sh.natoms);
snew(man->bHydro,sh.natoms);
snew(bB,sh.natoms);
read_tpx_top(status,&(man->step),&(man->time),&rdum,NULL,man->box,
&man->natom,NULL,NULL,NULL,&man->top);
man->natom=
read_first_x(&man->status,trajectory,&(man->time),&(man->x),man->box);
man->trajfile=strdup(trajectory);
if (man->natom > man->top.atoms.nr)
gmx_fatal(FARGS,"Topology %s (%d atoms) and trajectory %s (%d atoms) "
"do not match",status,man->top.atoms.nr,
trajectory,man->natom);
cool_quote(quote,255,NULL);
sprintf(buf,"%s: %s",*man->top.name,quote);
man->title.text = strdup(buf);
man->view = init_view(man->box);
at = &(man->top.atoms);
aps = gmx_atomprop_init();
for(i=0; (i<man->natom); i++) {
char *aname=*(at->atomname[i]);
int resnr=at->atom[i].resnr;
man->col[i]=Type2Color(aname);
snew(man->szLab[i],20);
sprintf(man->szLab[i],"%s%d, %s",*(at->resname[resnr]),resnr+1,aname);
man->bHydro[i]=(toupper(aname[0])=='H');
if ( man->bHydro[i] )
man->vdw[i]=0;
else if (!gmx_atomprop_query(aps,epropVDW,
*(at->resname[resnr]),aname,
&(man->vdw[i])))
man->vdw[i] = 0;
}
gmx_atomprop_destroy(aps);
add_bpl(man,&(man->top.idef),bB);
for(i=0; (i<man->natom); i++)
if (!bB[i])
add_object(man,eOSingle,(atom_id) i,0);
sfree(bB);
ExposeWin(x11->disp,man->molw->wd.self);
}
void set_file(t_x11 *x11, t_manager *man, const char *trajectory,
const char *status)
{
gmx_atomprop_t aps;
t_tpxheader sh;
t_atoms *at;
bool *bB;
int i;
read_tpxheader(status, &sh, true);
snew(man->ix, sh.natoms);
snew(man->zz, sh.natoms);
snew(man->col, sh.natoms);
snew(man->size, sh.natoms);
snew(man->vdw, sh.natoms);
snew(man->bLabel, sh.natoms);
snew(man->bVis, sh.natoms);
for (i = 0; (i < sh.natoms); i++)
{
man->bVis[i] = false;
}
man->bPbc = false;
snew(man->szLab, sh.natoms);
snew(man->bHydro, sh.natoms);
snew(bB, sh.natoms);
read_tpx_top(status, nullptr, man->box, &man->natom, nullptr, nullptr, &man->top);
man->gpbc = gmx_rmpbc_init(&man->top.idef, -1, man->natom);
man->natom =
read_first_x(man->oenv, &man->status, trajectory, &(man->time), &(man->x),
man->box);
man->trajfile = gmx_strdup(trajectory);
if (man->natom > man->top.atoms.nr)
{
gmx_fatal(FARGS, "Topology %s (%d atoms) and trajectory %s (%d atoms) "
"do not match", status, man->top.atoms.nr,
trajectory, man->natom);
}
man->title.text = gmx_strdup(gmx::formatString("%s: %s", *man->top.name, gmx::getCoolQuote().c_str()).c_str());
man->view = init_view(man->box);
at = &(man->top.atoms);
aps = gmx_atomprop_init();
for (i = 0; (i < man->natom); i++)
{
char *aname = *(at->atomname[i]);
t_resinfo *ri = &at->resinfo[at->atom[i].resind];
man->col[i] = Type2Color(aname);
snew(man->szLab[i], 20);
if (ri->ic != ' ')
{
std::sprintf(man->szLab[i], "%s%d%c, %s", *ri->name, ri->nr, ri->ic, aname);
}
else
{
std::sprintf(man->szLab[i], "%s%d, %s", *ri->name, ri->nr, aname);
}
man->bHydro[i] = (toupper(aname[0]) == 'H');
if (man->bHydro[i])
{
man->vdw[i] = 0;
}
else if (!gmx_atomprop_query(aps, epropVDW, *ri->name, aname, &(man->vdw[i])))
{
man->vdw[i] = 0;
}
}
gmx_atomprop_destroy(aps);
add_bpl(man, &(man->top.idef), bB);
for (i = 0; (i < man->natom); i++)
{
if (!bB[i])
{
add_object(man, eOSingle, (int) i, 0);
}
}
sfree(bB);
ExposeWin(x11->disp, man->molw->wd.self);
}
