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43 #include "gromacs/fileio/writeps.h"
44 #include "gromacs/utility/smalloc.h"
55 static void ps_draw_atom(t_psdata ps, int 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 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 int ai, int aj, iv2 vec2[],
103 rvec x[], char **atomnm[])
109 if (local_pbc_dx(x[ai], x[aj]))
123 ps_rgb(ps, Type2RGB(ic));
124 ps_line(ps, xi, yi, xm, ym);
125 ps_rgb(ps, Type2RGB(jc));
126 ps_line(ps, xm, ym, xj, yj);
130 ps_rgb(ps, Type2RGB(ic));
131 ps_line(ps, xi, yi, xj, yj);
136 static void ps_draw_objects(t_psdata ps, int nobj, t_object objs[], iv2 vec2[],
137 rvec x[], char **atomnm[], bool bShowHydro)
142 for (i = 0; (i < nobj); i++)
148 ps_draw_atom(ps, obj->ai, vec2, atomnm);
151 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
156 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
165 static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
170 v2[XX] = x0+sx*x4[XX]*inv_z;
171 v2[YY] = y0-sy*x4[YY]*inv_z;
174 static void draw_box(t_psdata ps, t_3dview *view, matrix box,
175 int x0, int y0, real sx, real sy)
178 { 0, 0, 0, 1 }, { 1, 0, 0, 1 }, { 1, 1, 0, 1 }, { 0, 1, 0, 1 },
179 { 0, 0, 1, 1 }, { 1, 0, 1, 1 }, { 1, 1, 1, 1 }, { 0, 1, 1, 1 }
182 { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
183 { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
184 { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
191 for (i = 0; (i < 8); i++)
193 for (j = 0; (j < DIM); j++)
195 corner[i][j] = ivec[i][j]*box[j][j];
197 gmx_mat4_transform_point(view->proj, corner[i], x4);
198 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
200 ps_color(ps, 0, 0, 0.5);
201 for (i = 0; (i < 12); i++)
204 vec2[bonds[i][0]][XX], vec2[bonds[i][0]][YY],
205 vec2[bonds[i][1]][XX], vec2[bonds[i][1]][YY]);
209 void ps_draw_mol(t_psdata ps, t_manager *man)
232 sx = win->width/2*view->sc_x;
233 sy = win->height/2*view->sc_y;
237 for (i = 0; (i < man->natom); i++)
241 gmx_mat4_transform_point(view->proj, man->x[i], x4);
243 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
248 z_fill (man, man->zz);
251 XClearWindow(x11->disp,win->self); */
253 if (mw->boxtype != esbNone)
255 draw_box(ps, view, man->box, x0, y0, sx, sy);
258 /* Should sort on Z-Coordinates here! */
259 nvis = filter_vis(man);
260 if (nvis && man->bSort)
262 std::qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
265 /* Draw the objects */
267 nvis, man->obj, man->ix, man->x, man->top.atoms.atomname,
270 /* Draw the labels */
271 ps_color(ps, 0, 0, 0);
272 for (i = 0; (i < man->natom); i++)
274 if (man->bLabel[i] && man->bVis[i])
276 ps_text(ps, vec2[i][XX]+2, vec2[i][YY]-2, man->szLab[i]);