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33 * Gyas ROwers Mature At Cryogenic Speed
46 #include "gmx_fatal.h"
55 static void ps_draw_atom(t_psdata ps, atom_id ai, iv2 vec2[], char **atomnm[])
61 ps_rgb(ps, Type2RGB(*atomnm[ai]));
62 ps_line(ps, xi-MSIZE, yi, xi+MSIZE+1, yi);
63 ps_line(ps, xi, yi-MSIZE, xi, yi+MSIZE+1);
66 /* Global variables */
67 static rvec gl_fbox, gl_hbox, gl_mhbox;
69 static void init_pbc(matrix box)
73 for (i = 0; (i < DIM); i++)
75 gl_fbox[i] = box[i][i];
76 gl_hbox[i] = gl_fbox[i]*0.5;
77 gl_mhbox[i] = -gl_hbox[i];
81 static gmx_bool local_pbc_dx(rvec x1, rvec x2)
86 for (i = 0; (i < DIM); i++)
93 else if (dx <= gl_mhbox[i])
101 static void ps_draw_bond(t_psdata ps,
102 atom_id ai, atom_id aj, iv2 vec2[],
103 rvec x[], char **atomnm[], int size[], gmx_bool bBalls)
111 ps_draw_atom(ps, ai, vec2, atomnm);
112 ps_draw_atom(ps, aj, vec2, atomnm);
116 if (local_pbc_dx(x[ai], x[aj]))
130 ps_rgb(ps, Type2RGB(ic));
131 ps_line(ps, xi, yi, xm, ym);
132 ps_rgb(ps, Type2RGB(jc));
133 ps_line(ps, xm, ym, xj, yj);
137 ps_rgb(ps, Type2RGB(ic));
138 ps_line(ps, xi, yi, xj, yj);
144 void ps_draw_objects(t_psdata ps, int nobj, t_object objs[], iv2 vec2[], rvec x[],
145 char **atomnm[], int size[], gmx_bool bShowHydro, int bond_type,
153 for (i = 0; (i < nobj); i++)
159 ps_draw_atom(ps, obj->ai, vec2, atomnm);
162 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm, size, bBalls);
167 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm, size, bBalls);
176 static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
181 v2[XX] = x0+sx*x4[XX]*inv_z;
182 v2[YY] = y0-sy*x4[YY]*inv_z;
185 static void draw_box(t_psdata ps, t_3dview *view, matrix box,
186 int x0, int y0, real sx, real sy)
189 { 0, 0, 0, 1 }, { 1, 0, 0, 1 }, { 1, 1, 0, 1 }, { 0, 1, 0, 1 },
190 { 0, 0, 1, 1 }, { 1, 0, 1, 1 }, { 1, 1, 1, 1 }, { 0, 1, 1, 1 }
193 { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
194 { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
195 { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
202 for (i = 0; (i < 8); i++)
204 for (j = 0; (j < DIM); j++)
206 corner[i][j] = ivec[i][j]*box[j][j];
208 m4_op(view->proj, corner[i], x4);
209 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
211 ps_color(ps, 0, 0, 0.5);
212 for (i = 0; (i < 12); i++)
215 vec2[bonds[i][0]][XX], vec2[bonds[i][0]][YY],
216 vec2[bonds[i][1]][XX], vec2[bonds[i][1]][YY]);
220 void ps_draw_mol(t_psdata ps, t_manager *man)
222 static char tstr[2][20];
223 static int ntime = 0;
245 sx = win->width/2*view->sc_x;
246 sy = win->height/2*view->sc_y;
250 /* create_visibility(man); */
252 for (i = 0; (i < man->natom); i++)
256 m4_op(view->proj, man->x[i], x4);
258 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
261 set_sizes(man, sx, sy);
263 z_fill (man, man->zz);
266 XClearWindow(x11->disp,win->self); */
269 sprintf(tstr[ntime],"Time: %.3 ps",man->time);
270 if (strcmp(tstr[ntime],tstr[1-ntime]) != 0) {
271 set_vbtime(x11,man->vbox,tstr[ntime]);
275 if (mw->boxtype != esbNone)
277 draw_box(ps, view, man->box, x0, y0, sx, sy);
280 /* Should sort on Z-Coordinates here! */
281 nvis = filter_vis(man);
282 if (nvis && man->bSort)
284 qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
287 /* Draw the objects */
289 nvis, man->obj, man->ix, man->x, man->top.atoms.atomname,
291 mw->bShowHydrogen, mw->bond_type, man->bPlus);
293 /* Draw the labels */
294 ps_color(ps, 0, 0, 0);
295 for (i = 0; (i < man->natom); i++)
297 if (man->bLabel[i] && man->bVis[i])
299 ps_text(ps, vec2[i][XX]+2, vec2[i][YY]-2, man->szLab[i]);