static bool step_man(t_manager *man, int *nat)
{
static int ncount = 0;
static bool bWarn = false;
bool bEof;
const char *warn;
if (!man->natom)
{
fprintf(stderr, "Not initiated yet!");
exit(1);
}
bEof = read_next_x(man->oenv, man->status, &man->time, man->x, man->box);
*nat = man->natom;
if (ncount == man->nSkip)
{
switch (man->molw->boxtype)
{
case esbTri:
put_atoms_in_triclinic_unitcell(ecenterDEF, man->box, man->natom, man->x);
break;
case esbTrunc:
warn = put_atoms_in_compact_unitcell(man->molw->ePBC, ecenterDEF, man->box,
man->natom, man->x);
if (warn && !bWarn)
{
fprintf(stderr, "\n%s\n", warn);
bWarn = true;
}
break;
case esbRect:
case esbNone:
default:
break;
}
if (man->bPbc)
{
gmx_rmpbc(man->gpbc, man->natom, man->box, man->x);
reset_mols(&(man->top.mols), man->box, man->x);
}
ncount = 0;
}
else
{
if (man->nSkip > 0)
{
ncount++;
return step_man(man, nat);
}
}
return bEof;
}
static bool step_man(t_manager *man, int *nat)
{
static int ncount = 0;
bool bEof;
if (!man->natom)
{
std::fprintf(stderr, "Not initiated yet!");
std::exit(1);
}
bEof = read_next_x(man->oenv, man->status, &man->time, man->x, man->box);
*nat = man->natom;
if (ncount == man->nSkip)
{
auto atomsArrayRef = gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec *>(man->x), man->natom);
switch (man->molw->boxtype)
{
case esbTri:
put_atoms_in_triclinic_unitcell(ecenterDEF, man->box, atomsArrayRef);
break;
case esbTrunc:
put_atoms_in_compact_unitcell(man->molw->ePBC, ecenterDEF, man->box,
atomsArrayRef);
break;
case esbRect:
case esbNone:
default:
break;
}
if (man->bPbc)
{
gmx_rmpbc(man->gpbc, man->natom, man->box, man->x);
reset_mols(&(man->top.mols), man->box, man->x);
}
ncount = 0;
}
else
{
if (man->nSkip > 0)
{
ncount++;
return step_man(man, nat);
}
}
return bEof;
}
static void HandleClient(t_x11 *x11,t_manager *man,long data[])
{
int ID,button,x,y;
bool bPos;
real fac;
ID=data[0];
button=data[1];
x=data[2];
y=data[3];
bPos=(button==Button1);
switch (ID) {
case IDROTX:
case IDROTY:
case IDROTZ:
rotate_3d(man->view,ID-IDROTX,bPos);
draw_mol(x11,man);
break;
case IDZOOM:
if (bPos)
fac=0.8; /* Reduce distance between eye and origin */
else
fac=1.25;
/* zoom changed to scale by Berk Hess 3-7-96
if (zoom_3d(man->view,fac))
draw_mol(x11,man); */
man->view->sc_x/=fac;
man->view->sc_y/=fac;
draw_mol(x11,man);
break;
case IDTRANSX:
case IDTRANSY:
case IDTRANSZ:
translate_view(man->view,ID-IDTRANSX,bPos);
draw_mol(x11,man);
break;
case IDREWIND:
if (man->status != -1) {
rewind_trj(man->status);
read_next_x(man->status,&(man->time),man->natom,man->x,man->box);
man->bEof=FALSE;
draw_mol(x11,man);
}
break;
case IDSTEP: {
int nat;
nat=0;
if (!step_man(man,&nat)) {
man->bEof=TRUE;
man->bStop=TRUE;
}
else {
if (nat > 0) {
draw_mol(x11,man);
usleep(man->nWait*1000);
}
}
break;
}
case IDFF:
man->bStop=FALSE;
break;
case IDSTOP_ANI:
man->bStop=TRUE;
break;
case IDDRAWMOL:
draw_mol(x11,man);
break;
case IDLABEL:
switch (button) {
case Button1:
case Button2:
show_label(x11,man,x,y);
break;
case Button3:
hide_label(x11,man,x,y);
break;
}
break;
default:
break;
}
if (man->bAnimate && !man->bEof && !man->bStop)
step_message(x11,man);
}
