/* shift the crystal along axis-i by amount d*lengthscale*XTAL_SHIFT_GEAR */
bool xtal_shift (int iw, int i, double d)
{
if (!n[iw].xtal_mode)
{
printf ("Crystal translation is only available under Xtal mode.\n");
return(FALSE);
}
d *= lengthscale * XTAL_SHIFT_GEAR;
V3ADDmuL (d, AX_3D[iw].V[i], n[iw].xtal_origin);
atom_xtal_origin (n[iw].xtal_origin);
if (n[iw].bond_mode) bond_xtal_origin_update (iw);
else n[iw].bond_xtal_origin_need_update = TRUE;
return (TRUE);
} /* end xtal_shift() */
bool xtal_origin_zero (int iw)
{
if (!n[iw].xtal_mode)
{
printf ("Crystal translation is only available under Xtal mode.\n");
return(FALSE);
}
if (V3LENGTH(n[iw].xtal_origin) < TINY) return(FALSE);
V3ZERO(n[iw].xtal_origin);
atom_xtal_origin (n[iw].xtal_origin);
if (n[iw].bond_mode) bond_xtal_origin_update (iw);
else n[iw].bond_xtal_origin_need_update = TRUE;
return (TRUE);
} /* end xtal_origin_zero() */
/* Use pointer device to shift the crystal */
bool pointer_xtal_shift (int iw, int to_x, int to_y)
{
int i;
double s[3], xx_last[3], xx_now[3];
if (!n[iw].xtal_mode)
{
printf ("Crystal translation is only available under Xtal mode.\n");
return(FALSE);
}
if ((n[iw].lx == to_x) && (n[iw].ly == to_y)) return (FALSE);
V3mM3 (AX_3D[iw].x, HI, s);
if (V3XIN(s,0,1)) return(pointer_grab_xtal_shift(iw,to_x,to_y));
i = Eyesight_Intersect_H_Box (iw, n[iw].lx, n[iw].ly, xx_last);
if (i >= 0) n[iw].last_surface_id = i;
else if (Eyesight_Intersect_H_Surface
(H, n[iw].last_surface_id, AX_3D[iw].x, AX_3D[iw].V,
(n[iw].lx + 0.5 - AX_3D[iw].wx) / AX_3D[iw].k,
(n[iw].ly + 0.5 - AX_3D[iw].wy) / AX_3D[iw].k, s, xx_last) <= 0)
{
n[iw].lx = to_x;
n[iw].ly = to_y;
return(FALSE);
}
i = Eyesight_Intersect_H_Box (iw, to_x, to_y, xx_now);
if (i >= 0) n[iw].last_surface_id = i;
else if (Eyesight_Intersect_H_Surface
(H, n[iw].last_surface_id, AX_3D[iw].x, AX_3D[iw].V,
(to_x + 0.5 - AX_3D[iw].wx) / AX_3D[iw].k,
(to_y + 0.5 - AX_3D[iw].wy) / AX_3D[iw].k, s, xx_now) <= 0)
{
n[iw].lx = to_x;
n[iw].ly = to_y;
return(FALSE);
}
n[iw].lx = to_x;
n[iw].ly = to_y;
V3AdD(xx_last,n[iw].xtal_origin);
V3SuB(n[iw].xtal_origin,xx_now);
atom_xtal_origin (n[iw].xtal_origin);
if (n[iw].bond_mode) bond_xtal_origin_update (iw);
else n[iw].bond_xtal_origin_need_update = TRUE;
return (TRUE);
} /* end pointer_xtal_shift() */
bool xtal_origin_goto (int iw)
{
double old_s[3], s[3];
char danswer[MAX_FILENAME_SIZE],*answer;
if (!n[iw].xtal_mode)
{
printf ("Crystal translation is only available under Xtal mode.\n");
return(FALSE);
}
V3mM3 (AX_3D[iw].x, HI, old_s);
xterm_get_focus(iw); clear_stdin_buffer();
sprintf (danswer, "%g %g %g", old_s[0],old_s[1],old_s[2]);
answer = readline_gets("\nCrystal origin s0,s1,s2",danswer);
sscanf (answer, "%lf %lf %lf", s, s+1, s+2);
xterm_release_focus(iw);
V3TRIM (s,s);
if (V3EQ(old_s,s)) return(FALSE);
V3mM3 (s, H, n[iw].xtal_origin);
atom_xtal_origin (n[iw].xtal_origin);
if (n[iw].bond_mode) bond_xtal_origin_update (iw);
else n[iw].bond_xtal_origin_need_update = TRUE;
return (TRUE);
} /* end xtal_origin_goto() */
/* use pointer device to shift the crystal */
bool pointer_grab_xtal_shift (int iw, int to_x, int to_y)
{
double z, tmp[3];
if (!n[iw].xtal_mode)
{
printf ("Crystal translation is only available under Xtal mode.\n");
return(FALSE);
}
if ((n[iw].lx == to_x) && (n[iw].ly == to_y)) return (FALSE);
if (n[iw].anchor >= 0)
V3SUB (B->BALL[n[iw].anchor].x, AX_3D[iw].x, tmp);
else V3SUB (n[iw].hook, AX_3D[iw].x, tmp);
z = V3DOT (AX_3D[iw].V[2], tmp);
tmp[0] = (n[iw].lx - to_x) / AX_3D[iw].k * z;
V3ADDmuL (tmp[0], AX_3D[iw].V[0], n[iw].xtal_origin);
tmp[1] = (n[iw].ly - to_y) / AX_3D[iw].k * z;
V3ADDmuL (tmp[1], AX_3D[iw].V[1], n[iw].xtal_origin);
n[iw].lx = to_x;
n[iw].ly = to_y;
atom_xtal_origin (n[iw].xtal_origin);
if (n[iw].bond_mode) bond_xtal_origin_update (iw);
else n[iw].bond_xtal_origin_need_update = TRUE;
return (TRUE);
} /* end pointer_grab_xtal_shift() */
/* Reload the configuration but keeping the rendering state */
void reload_config (int iw, bool term_input_filename)
{
register int i;
int j, k, old_np;
char fname[MAX_FILENAME_SIZE], oldfname[MAX_FILENAME_SIZE];
V3 hook_s, tmp, dx;
char *old_symbol=NULL;
bool incompatible_config;
strcpy(oldfname, config_fname);
if (n[iw].anchor >= 0)
{ /* the new configuration may not even have the atom */
V3EQV (B->BALL[n[iw].anchor].x, n[iw].hook);
n[iw].anchor = -1;
}
/* hook_s[] is what is kept invariant */
V3mM3 (n[iw].hook, HI, hook_s);
if (term_input_filename)
{
xterm_get_focus(iw); clear_stdin_buffer();
strcpy(fname,readline_gets("\nLoad configuration",config_fname));
strcpy(config_fname,fname);
xterm_release_focus(iw);
}
if (!Fexists(config_fname))
{
printf ("\n** %s: **\n", config_fname);
printf ("** There is no such file! **\n");
strcpy(config_fname, oldfname);
return;
}
if (!Freadable(config_fname))
{
printf ("\n** %s: **\n", config_fname);
printf ("** This file is unreadable! **\n");
strcpy(config_fname, oldfname);
return;
}
cr();
old_np = np;
CLONE(symbol, SYMBOL_SIZE*np, char, old_symbol);
i = CONFIG_LOAD (config_fname, Config_Aapp_to_Alib);
for (k=0; k<CONFIG_num_auxiliary; k++)
if (*blank_advance(CONFIG_auxiliary_name[k])==EOS)
sprintf(CONFIG_auxiliary_name[k], "auxiliary%d", k);
rebind_CT (Config_Aapp_to_Alib, "", ct, &tp); cr();
Neighborlist_Recreate_Form (Config_Aapp_to_Alib, ct, N);
if (i == CONFIG_CFG_LOADED)
N->s_overflow_err_handler =
NEIGHBORLIST_S_OVERFLOW_ERR_HANDLER_FOLD_INTO_PBC;
else
N->s_overflow_err_handler =
NEIGHBORLIST_S_OVERFLOW_ERR_HANDLER_BOUNDING_BOX;
N->small_cell_err_handler = NEIGHBORLIST_SMALL_CELL_ERR_HANDLER_MULTIPLY;
for (i=0; i<ct->t; i++)
for (j=i; j<ct->t; j++)
for (k=0; k<rcut_patch_top; k++)
if ( ( ( (rcut_patch[k].Zi == ct->Z[i]) &&
(rcut_patch[k].Zj == ct->Z[j]) ) ||
( (rcut_patch[k].Zi == ct->Z[j]) &&
(rcut_patch[k].Zj == ct->Z[i]) ) ) )
NEIGHBOR_TABLE(N->rcut,ct,i,j) =
NEIGHBOR_TABLE(N->rcut,ct,j,i) = rcut_patch[k].rcut;
Neighborlist_Recreate (Config_Aapp_to_Alib, stdout, ct, &tp, N);
V3mM3 (hook_s, H, tmp);
V3SUB (tmp, n[iw].hook, dx);
V3EQV (tmp, n[iw].hook);
V3AdD (dx, AX_3D[iw].x);
M3InV (H, HI, volume);
lengthscale = cbrt(volume);
V3ASSIGN (0.5,0.5,0.5,tmp);
V3mM3 (tmp, H, cm);
geo_clear_has_evaluated_flags();
evaluate_geo_measures(); Free(s1); Free(mass);
if ( ComputeLeastSquareStrain )
{
if (ConfigChecksum(Config_Aapp_to_Alib) != ref->checksum)
printf ("This configuration is not isoatomic with the imprinted "
"reference\n%s. Least-square strain NOT calculated.\n",
ref_fbasename);
else LeastSquareStrain_Append();
}
incompatible_config = (np != old_np) ||
memcmp(symbol, old_symbol, SYMBOL_SIZE*MIN(np,old_np));
Free(old_symbol);
if (incompatible_config)
Config_to_3D_Balls (n[iw].atom_r_ratio);
else for (i=0; i<np; i++) V3mM3 ( &(s[DIMENSION*i]), H, B->BALL[i].x );
atom_xtal_origin (n[iw].xtal_origin);
if (!n[iw].auxiliary_thresholds_rigid)
{
for (i=0; i<CONFIG_num_auxiliary; i++)
reset_auxiliary_threshold(iw,i);
for (i=0; i<MAX_GEO_MEASURES; i++)
if (geolist[i].has_evaluated)
reset_auxiliary_threshold(iw,CONFIG_MAX_AUXILIARY+i);
}
if (!temporary_disable_bond) Config_to_3D_Bonds (n[iw].bond_radius);
select_fbasename (config_fname);
if ((n[iw].xtal_mode) && (n[iw].color_mode == COLOR_MODE_COORD))
assign_coordination_color(iw);
else if (n[iw].color_mode == COLOR_MODE_AUXILIARY)
color_encode_auxiliary(iw);
else if (n[iw].color_mode == COLOR_MODE_SCRATCH)
scratch_color (iw);
else
{
strcpy (AX_title[iw],fbasename);
AXSetName (iw);
XStoreName(AX_display[iw],xterm_win,AX_title[iw]);
XSetIconName(AX_display[iw],xterm_win,AX_title[iw]);
if (!temporary_disable_bond)
{
bond_xtal_origin_update (iw);
bond_atom_color_update (iw);
}
}
return;
} /* end reload_config() */